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Sample records for alpha-u charge density

  1. Local Structure and Vibrational Properties of alpha-Pu, alpha-U, and the alpha-U Charge Density Wave

    SciTech Connect

    Nelson, E J; Allen, P G; Blobaum, K M; Wall, M A; Booth, C H

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure {alpha}-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}'-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}'-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  2. Local structure and vibrational properties of alpha-Pu, alpha-Uand the alpha-U charge density wave

    SciTech Connect

    Nelson, E.J.; Allen, P.G.; Blobaum, K.J.M.; Wall, W.A.; Booth, C.H.

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure a-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}{prime}-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}{prime}-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  3. Periodic trends governing the interactions between impurity atoms [H-Ar] and (alpha)-U

    SciTech Connect

    Taylor, Christopher David

    2008-01-01

    The binding energies, geometries, charges and electronic structures of a series of impurity atoms [H-Ar] interacting with the {alpha}-U lattice in various configurations were assessed by means of density functional theory calculations. Periodic trends governing the binding energy were highlighted and related to the electronic properties of the impurity atoms, with some consideration given to the band-structure of {alpha}-U. The strongest bound impurity atoms include [C, N, O] and [Si, P, S]. The general trends in the binding energy can be reproduced by a simple parameterisation in terms of the electronegativity (charge-transfer) and covalent radius (elasticity theory) of the impurity atom. The strongest bound atoms deviate from this model, due to their ability to bind with an optimum mixture of covalency and ionicity. This last point is evidenced by the partial overlap of the impurity atom p-band with the hybrid d-/f-band of {alpha}-U. It is expected that the trends and general behaviour reported in this work can be extended to the interactions of impurity atoms with other metallic systems.

  4. Central depression of nuclear charge density distribution

    SciTech Connect

    Chu Yanyun; Ren Zhongzhou; Wang Zaijun; Dong Tiekuang

    2010-08-15

    The center-depressed nuclear charge distributions are investigated with the parametrized distribution and the relativistic mean-field theory, and their corresponding charge form factors are worked out with the phase shift analysis method. The central depression of nuclear charge distribution of {sup 46}Ar and {sup 44}S is supported by the relativistic mean-field calculation. According to the calculation, the valence protons in {sup 46}Ar and {sup 44}S prefer to occupy the 1d{sub 3/2} state rather than the 2s{sub 1/2} state, which is different from that in the less neutron-rich argon and sulfur isotopes. As a result, the central proton densities of {sup 46}Ar and {sup 44}S are highly depressed, and so are their central charge densities. The charge form factors of some argon and sulfur isotopes are presented, and the minima of the charge form factors shift upward and inward when the central nuclear charge distributions are more depressed. Besides, the effect of the central depression on the charge form factors is studied with a parametrized distribution, when the root-mean-square charge radii remain constant.

  5. Increasing the density of a coal charge

    SciTech Connect

    Kuprin, A.I.; Kleshnin, A.A.; Gordienko, N.F.

    1984-02-01

    Bulk density of the charge can be raised by increasing the inhomogeneity of the constituents in terms of size consist, by way of selective crushing, or by partial briquetting or pelletising. Maximum density can be achieved in a charge composed of 65-68% briquettes or coarse fraction material, the increase in density being a direct function of the coarseness of the material. UKhIN suggest top size limits for prime caking coal as 10-12 mm and 6mm for gas caking coal. Any schemes proposed are necessarily limited by crushing facilities available at the plant.

  6. Quantum crystallographic charge density of urea.

    PubMed

    Wall, Michael E

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  7. Quantum crystallographic charge density of urea

    DOE PAGESBeta

    Wall, Michael E.

    2016-07-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the datamore » is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. Lastly, the results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement.« less

  8. Quantum crystallographic charge density of urea

    PubMed Central

    Wall, Michael E.

    2016-01-01

    Standard X-ray crystallography methods use free-atom models to calculate mean unit-cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a charge density model of crystalline urea was calculated using high-level quantum theory and was refined against publicly available ultra-high-resolution experimental Bragg data, including the effects of atomic displacement parameters. The resulting quantum crystallographic model was compared with models obtained using spherical atom or multipole methods. Despite using only the same number of free parameters as the spherical atom model, the agreement of the quantum model with the data is comparable to the multipole model. The static, theoretical crystalline charge density of the quantum model is distinct from the multipole model, indicating the quantum model provides substantially new information. Hydrogen thermal ellipsoids in the quantum model were very similar to those obtained using neutron crystallography, indicating that quantum crystallography can increase the accuracy of the X-ray crystallographic atomic displacement parameters. The results demonstrate the feasibility and benefits of integrating fully periodic quantum charge density calculations into ultra-high-resolution X-ray crystallographic model building and refinement. PMID:27437111

  9. Meaningful structural descriptors from charge density.

    PubMed

    Stalke, Dietmar

    2011-08-16

    This paper provides a short introduction to the basics of electron density investigations. The two predominant approaches for the modelling and various interpretations of electron density distributions are presented. Their potential translations into chemical concepts are explained. The focus of the article lies on the deduction of chemical properties from charge density studies in some selected main group compounds. The relationship between the obtained numerical data and commonly accepted simple chemical concepts unfortunately is not always straightforward, and often the chemist relies on heuristic connections rather than rigorously defined ones. This article tries to demonstrate how charge density analyses can shed light on aspects of chemical bonding and reactivity resulting from the determined bonding situation. Sometimes this helps to identify misconceptions and sets the scene for new unconventional synthetic approaches. PMID:21717511

  10. Transportation of pinned charge density waves

    NASA Astrophysics Data System (ADS)

    Koo, Je Huan; Jeong, Jae Yoon; Cho, Guangsup

    2009-01-01

    We investigated the transport of pinned charge density waves (CDWs) that is observed in low dimensional materials. We treated pinned CDWs as moving CDWs that were confined within a typical quantum well amongst the many different types where pinning occurs at the barrier. We calculated the current flowing out of the quantum well by confined CDWs. The calculated conductivity is in good correspondence with experimental data in TTF-TCNQ, where the measured Fröhlich-Peierls temperature is 60 K much higher than the theoretical value of 20 K. The voltage dependence of the conductivity was calculated, where this is easily transformed into the dependence of electric field. The magnetic susceptibility was also calculated with a similar trend of experimental data. The susceptibility is a diamagnetic contribution by CDWs in addition to the constant background Pauli paramagnetic part.

  11. Transport and Structure of Charge Density Waves

    NASA Astrophysics Data System (ADS)

    Dicarlo, David Anthony

    Experimental studies are presented concerning the transport properties and structure of charge-density waves (CDWs) in rm NbSe_3 and rm K_{0.3}MoO_3. Transport measurements were performed to determine how charged impurities affect the CDW and how the narrow -band noise is created in sliding CDWs. Ti-doped rm NbSe_3 is shown to have a weakly pinned CDW even though Ti is incorporated as a charged impurity. The narrow-band-noise amplitude versus sample volume and impurity concentration is consistent with the narrow-band-noise being generated in the bulk by impurities and a weakly pinned CDW. X-ray scattering measurements were performed to determine how impurities, temperature, normal carriers, and electric fields affect the CDW structure. The periodic CDW scatters x-rays and the sharpness of the scattering is a reflection of the CDW structure. The CDW correlation function and its characteristic length are determined through the competition between the disordering impurity forces and the ordering elastic forces. Added impurities and high temperatures decrease the correlations by increasing the disorder forces and decreasing the CDW order parameter Delta , respectively. For rm NbSe_3, the correlation length l was much greater than the average impurity spacing and depends on impurity density n _{i} and temperature as l ~ Delta^2/n_{i}. In addition, the CDW correlation function decays exponentially in real space; ~ e^{-| {bf r}| /l}. These results are consistent with weak pinning. In rm K_{0.3}MoO _3, the CDW exhibits a different structure than that in rm NbSe_3. Changes occur in the correlation function and peak width at low temperatures. These are possibly due to the freeze out of normal carriers in semiconducting rm K _{0.3}MoO_3.. Longitudinal CDW deformations are observed when the CDW was driven by an external electric field. The electric field, temperature, and position dependence of these deformations are consistent with those required for CDW

  12. Electron (charge) density studies of cellulose models

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Introductory material first describes electron density approaches and demonstrates visualization of electron lone pairs and bonding as concentrations of electron density. Then it focuses on the application of Bader’s Quantum Theory of Atoms-in-Molecules (AIM) to cellulose models. The purpose of the ...

  13. Surface-charge-density relaxation of Ni(113)

    SciTech Connect

    Rieder, K.H.; Baumberger, M.; Stocker, W.

    1985-07-22

    Symmetric in-plane and extremely asymmetric out-of-plane Ne-diffraction rainbows obtained from Ni(113) along (332) show that the close-packed (111) facets are more strongly corrugated than the more open (100) ones, in surprising contrast to expectation. Surface-charge-density calculations with overlapping atomic densities indicate that surface bonding causes appreciable electronic charge flow from the (111) to the (100) facets, filling up the fourfold hollows completely.

  14. Charge and spin fluctuations in the density functional theory

    SciTech Connect

    Gyoerffy, B.L.; Barbieri, A. . H.H. Wills Physics Lab.); Staunton, J.B. . Dept. of Physics); Shelton, W.A.; Stocks, G.M. )

    1990-01-01

    We introduce a conceptual framework which allow us to treat charge and spin fluctuations about the Local density Approximation (LDA) to the Density Functional Theory (DFT). We illustrate the approach by explicit study of the Disordered Local Moment (DLM) state in Fe above the Curie Temperature {Tc} and the Mott insulating state in MnO. 27 refs., 6 figs.

  15. Pion transverse charge density and the edge of hadrons

    NASA Astrophysics Data System (ADS)

    Carmignotto, Marco; Horn, Tanja; Miller, Gerald A.

    2014-08-01

    We use the world data on the pion form factor for space-like kinematics and a technique previously used to extract the proton transverse densities to extract the transverse pion charge density and its uncertainty due the incomplete knowledge of the pion form factor at large values of Q2 and the experimental uncertainties. The pion charge density at small values of impact parameter b < 0.1 fm is dominated by this incompleteness error while the range between 0.1-0.3 fm is relatively well constrained. A comparison of pion and proton transverse charge densities shows that the pion is denser than the proton for values of b <0.2fm. The pion and proton transverse charge densities seem to be the same for values of b =0.3-0.6 fm. Future data from Thomas Jefferson National Accelerator Facility (JLab) 12 GeV and the Electron-Ion Collider (EIC) will increase the dynamic extent of the form factor data to higher values of Q2 and thus reduce the uncertainties in the extracted pion transverse charge density.

  16. Morphology Effects on Space Charge Characteristics of Low Density Polyethylene

    NASA Astrophysics Data System (ADS)

    Zhou; Yuanxiang; Wang; Yunshan; Zahn, Markus; Wang; Ninghua; Sun; Qinghua; Liang; Xidong; Guan; Zhichen

    2011-01-01

    Low density polyethylene (LDPE) film samples with different morphology were prepared by three kinds of annealing methods which were different in cooling rates in this study. A pulsed electro-acoustic (PEA) space charge measurement system was improved to solve the surface discharge problems for small samples applied with a high voltage. Negative direct current (DC) fields from 50 to above 220 kV/mm were applied to the samples. The influences of morphologies on space charge and space charge packet characteristics were measured by the improved high voltage withstand (HVW) PEA system. Mobility and trap depth of released charges were calculated by space charge decay. It was found that there is a different probability of space charge packet initiation under applied field from -60 to -100 kV/mm. Average velocity and mobility of the space charge packets were calculated by space charge packet dynamics. It was found that the lower cooling rate samples have higher crystallinity, more homo-charge accumulation, lower mobility and deeper trap depth. The mechanism of morphological effects on space charge phenomena have been presumed to give a plausible explanation for their inherent relationships. The morphology in the metal-dielectric interface and in the bulk is convincingly suggested to be responsible for the injection and propagation processes of space charge. A model of positive space charge initiation in LDPE samples was also suggested and analyzed. The mechanism of morphological effects and the charge injection model are well fit with the injection and propagation processes of space charge. The different effects of morphology in the metal-dielectric interface and in the bulk of polymers are stressed.

  17. Contributions of charge-density research to medicinal chemistry

    PubMed Central

    Dittrich, Birger; Matta, Chérif F.

    2014-01-01

    This article reviews efforts in accurate experimental charge-density studies with relevance to medicinal chemistry. Initially, classical charge-density studies that measure electron density distribution via least-squares refinement of aspherical-atom population parameters are summarized. Next, interaction density is discussed as an idealized situation resembling drug–receptor interactions. Scattering-factor databases play an increasing role in charge-density research, and they can be applied both to small-molecule and macromolecular structures in refinement and analysis; software development facilitates their use. Therefore combining both of these complementary branches of X-ray crystallography is recommended, and examples are given where such a combination already proved useful. On the side of the experiment, new pixel detectors are allowing rapid measurements, thereby enabling both high-throughput small-molecule studies and macromolecular structure determination to higher resolutions. Currently, the most ambitious studies compute intermolecular interaction energies of drug–receptor complexes, and it is recommended that future studies benefit from recent method developments. Selected new developments in theoretical charge-density studies are discussed with emphasis on its symbiotic relation to crystallography. PMID:25485126

  18. Pion transverse charge density and the edge of hadrons

    SciTech Connect

    Carmignotto, Marco; Horn, Tanja; Miller, Gerald A.

    2014-08-01

    We use the world data on the pion form factor for space-like kinematics and a technique used to extract the proton transverse densities, to extract the transverse pion charge density and its uncertainty due to experimental uncertainties and incomplete knowledge of the pion form factor at large values of Q2. The pion charge density at small values of b<0.1 fm is dominated by this incompleteness error while the range between 0.1-0.3 fm is relatively well constrained. A comparison of pion and proton charge densities shows that the pion is denser than the proton for values of b<0.2 fm. The pion and proton distributions seem to be the same for values of b=0.2-0.6 fm. Future data from Jlab 12 GeV and the EIC will increase the dynamic extent of the data to higher values of Q2 and thus reduce the uncertainties in the extracted pion charge density.

  19. Realizing vector meson dominance with transverse charge densities

    NASA Astrophysics Data System (ADS)

    Miller, G. A.; Strikman, M.; Weiss, C.

    2011-10-01

    The transverse charge density in a fast-moving nucleon is represented as a dispersion integral of the imaginary part of the Dirac form factor in the timelike region (spectral function). At a given transverse distance b the integration effectively extends over energies in a range t≲1/b, with exponential suppression of larger values. The transverse charge density at peripheral distances thus acts as a low-pass filter for the spectral function and allows one to select energy regions dominated by specific t-channel states, corresponding to definite exchange mechanisms in the spacelike form factor. We show that distances b˜0.5-1.5fm in the isovector density are maximally sensitive to the ρ meson region, with only a ˜10% contribution from higher-mass states. Soft-pion exchange governed by chiral dynamics becomes relevant only at larger distances. In the isoscalar density higher-mass states beyond the ω are comparatively more important. The dispersion approach suggests that the positive transverse charge density in the neutron at b˜1fm, found previously in a Fourier analysis of spacelike form factor data, could serve as a sensitive test of the the isoscalar strength in the ˜1GeV mass region. In terms of partonic structure, the transverse densities in the vector meson region b˜1fm support an approximate mean-field picture of the motion of valence quarks in the nucleon.

  20. Realizing vector meson dominance with transverse charge densities

    SciTech Connect

    Gerald Miller, Mark Strikman, Christian Weiss

    2011-10-01

    The transverse charge density in a fast-moving nucleon is represented as a dispersion integral of the imaginary part of the Dirac form factor in the timelike region (spectral function). At a given transverse distance b the integration effectively extends over energies in a range {radical}t {approx}< 1/b, with exponential suppression of larger values. The transverse charge density at peripheral distances thus acts as a low-pass filter for the spectral function and allows one to select energy regions dominated by specific t-channel states, corresponding to definite exchange mechanisms in the spacelike form factor. We show that distances b {approx} 0.5 - 1.5 fm in the isovector density are maximally sensitive to the {rho} meson region, with only a {approx}10% contribution from higher-mass states. Soft-pion exchange governed by chiral dynamics becomes relevant only at larger distances. In the isoscalar density higher-mass states beyond the {omega} are comparatively more important. The dispersion approach suggests that the positive transverse charge density in the neutron at b {approx} 1 fm, found previously in a Fourier analysis of spacelike form factor data, could serve as a sensitive test of the isoscalar strength in the {approx}1 GeV mass region. In terms of partonic structure, the transverse densities in the vector meson region b {approx} 1 fm support an approximate mean-field picture of the motion of valence quarks in the nucleon.

  1. Mapping surface charge density with a scanning nanopipette

    NASA Astrophysics Data System (ADS)

    Klausen, Lasse Hyldgaard; Fuhs, Thomas; Besenbacher, Flemming; Dong, Mingdong

    2015-03-01

    Characterisation of the surface charge density (SCD) is important in interface and colloid science, and especially local variations in SCD of biological samples are of keen interest. The surface charge of lipid bilayers governs the uptake of charged particles and guides cell-cell interactions. As the electrostatic potential is screened by high physiological salt concentrations, direct probing of the potential can only be performed at a sub nanometer distance; therefore it was impossible to directly measure the SCD under physiological conditions. Yet the charged surface attracts counter ions leading to an enhanced ionic concentration near the surface, creating a measurable surface conductivity. In this study we measure SCD using a scanning ion-conductance microscope (SICM) setup, where the electrolyte current through a nanopipette is monitored as the pipette is positioned in the vicinity of the sample. We investigate the current dependency of SCD and pipette potential using numerical solutions to Poisson and Nernst-Planck equations and characterise a complex system governed by a multitude of factors such as pipette size, geometry and charge. We then propose an imaging method and prove its feasibility by mapping the surface charge density of phase separated lipid bilayers.

  2. Pressure induced Superconductivity in the Charge Density Wave Compound Tritelluride

    SciTech Connect

    Hamlin, J.J.; Zocco, D.A.; Sayles, T.A.; Maple, M.B.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2010-02-15

    A series of high-pressure electrical resistivity measurements on single crystals of TbTe{sub 3} reveal a complex phase diagram involving the interplay of superconducting, antiferromagnetic and charge density wave order. The onset of superconductivity reaches a maximum of almost 4 K (onset) near {approx} 12.4 GPa.

  3. Beyond Poisson-Boltzmann: Numerical Sampling of Charge Density Fluctuations.

    PubMed

    Poitevin, Frédéric; Delarue, Marc; Orland, Henri

    2016-07-01

    We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in terms of charge density fluctuations. Starting from the mean-field solution given by the Poisson-Boltzmann equation, an original approach is proposed to numerically sample fluctuations around it, through the propagation of a Langevin-like stochastic partial differential equation (SPDE). The diffusion tensor of the SPDE can be chosen so as to avoid the numerical complexity linked to long-range Coulomb interactions, effectively rendering the theory completely local. A finite-volume implementation of the SPDE is described, and the approach is illustrated with preliminary results on the study of a system made of two like-charge ions immersed in a bath of counterions. PMID:27075231

  4. Relative surface charge density mapping with the atomic force microscope.

    PubMed Central

    Heinz, W F; Hoh, J H

    1999-01-01

    An experimental approach for producing relative charge density maps of biological surfaces using the atomic force microscope is presented. This approach, called D minus D (D-D) mapping, uses isoforce surfaces collected at different salt concentrations to remove topography and isolate electrostatic contributions to the tip-sample interaction force. This approach is quantitative for surface potentials below 25 mV, and does not require prior knowledge of the cantilever spring constant, tip radius, or tip charge. In addition, D-D mapping does not require tip-sample contact. The performance of D-D mapping is demonstrated on surfaces of constant charge and varying topography (mechanically roughened mica and stacked bilayers of dipalmitolphosphatidylserine), a surface of varying charge and varying topography (patches of dipalmitolphosphatidylcholine on mica), and bacteriorhopsin membranes adsorbed to mica. PMID:9876166

  5. Transverse charge and magnetization densities in the nucleon's chiral periphery

    SciTech Connect

    Granados, Carlos G.; Weiss, Christian

    2014-01-01

    In the light-front description of nucleon structure the electromagnetic form factors are expressed in terms of frame-independent transverse densities of charge and magnetization. Recent work has studied the transverse densities at peripheral distances b = O(M{pi}{sup -1}), where they are governed by universal chiral dynamics and can be computed in a model-independent manner. Of particular interest is the comparison of the peripheral charge and magnetization densities. We summarize (a) their interpretation as spin-independent and -dependent current matrix elements; (b) the leading-order chiral effective field theory results; (c) their mechanical interpretation in the light-front formulation; (d) the large-N_c limit of QCD and the role of {Delta} intermediate states; (e) the connection with generalized parton distributions and peripheral high-energy scattering processes.

  6. Modelling charge transfer reactions with the frozen density embedding formalism

    SciTech Connect

    Pavanello, Michele; Neugebauer, Johannes

    2011-12-21

    The frozen density embedding (FDE) subsystem formulation of density-functional theory is a useful tool for studying charge transfer reactions. In this work charge-localized, diabatic states are generated directly with FDE and used to calculate electronic couplings of hole transfer reactions in two {pi}-stacked nucleobase dimers of B-DNA: 5{sup '}-GG-3{sup '} and 5{sup '}-GT-3{sup '}. The calculations rely on two assumptions: the two-state model, and a small differential overlap between donor and acceptor subsystem densities. The resulting electronic couplings agree well with benchmark values for those exchange-correlation functionals that contain a high percentage of exact exchange. Instead, when semilocal GGA functionals are used the electronic couplings are grossly overestimated.

  7. Survival of charged ρ condensation at high temperature and density

    NASA Astrophysics Data System (ADS)

    Liu, Hao; Yu, Lang; Huang, Mei

    2016-02-01

    The charged vector ρ mesons in the presence of external magnetic fields at finite temperature T and chemical potential μ have been investigated in the framework of the Nambu-Jona-Lasinio model. We compute the masses of charged ρ mesons numerically as a function of the magnetic field for different values of temperature and chemical potential. The self-energy of the ρ meson contains the quark-loop contribution, i.e. the leading order contribution in 1/Nc expansion. The charged ρ meson mass decreases with the magnetic field and drops to zero at a critical magnetic field eBc, which indicates that the charged vector meson condensation, i.e. the electromagnetic superconductor can be induced above the critical magnetic field. Surprisingly, it is found that the charged ρ condensation can even survive at high temperature and density. At zero temperature, the critical magnetic field just increases slightly with the chemical potential, which indicates that charged ρ condensation might occur inside compact stars. At zero density, in the temperature range 0.2-0.5 GeV, the critical magnetic field for charged ρ condensation is in the range of 0.2-0.6 GeV2, which indicates that a high temperature electromagnetic superconductor might be created at LHC. Supported by the NSFC (11275213, 11261130311) (CRC 110 by DFG and NSFC), CAS Key Project (KJCX2-EW-N01), and Youth Innovation Promotion Association of CAS. L.Yu is Partially Supported by China Postdoctoral Science Foundation (2014M550841)

  8. Fast electronic resistance switching involving hidden charge density wave states

    PubMed Central

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T–TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  9. Fast electronic resistance switching involving hidden charge density wave states

    NASA Astrophysics Data System (ADS)

    Vaskivskyi, I.; Mihailovic, I. A.; Brazovskii, S.; Gospodaric, J.; Mertelj, T.; Svetin, D.; Sutar, P.; Mihailovic, D.

    2016-05-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states.

  10. Fast electronic resistance switching involving hidden charge density wave states.

    PubMed

    Vaskivskyi, I; Mihailovic, I A; Brazovskii, S; Gospodaric, J; Mertelj, T; Svetin, D; Sutar, P; Mihailovic, D

    2016-01-01

    The functionality of computer memory elements is currently based on multi-stability, driven either by locally manipulating the density of electrons in transistors or by switching magnetic or ferroelectric order. Another possibility is switching between metallic and insulating phases by the motion of ions, but their speed is limited by slow nucleation and inhomogeneous percolative growth. Here we demonstrate fast resistance switching in a charge density wave system caused by pulsed current injection. As a charge pulse travels through the material, it converts a commensurately ordered polaronic Mott insulating state in 1T-TaS2 to a metastable electronic state with textured domain walls, accompanied with a conversion of polarons to band states, and concurrent rapid switching from an insulator to a metal. The large resistance change, high switching speed (30 ps) and ultralow energy per bit opens the way to new concepts in non-volatile memory devices manipulating all-electronic states. PMID:27181483

  11. Pion transverse charge density from timelike form factor data

    SciTech Connect

    Gerald Miller, Mark Strikman, Christian Weiss

    2011-01-01

    The transverse charge density in the pion can be represented as a dispersion integral of the imaginary part of the pion form factor in the timelike region. This formulation incorporates information from e+e- annihilation experiments and allows one to reconstruct the transverse density much more accurately than from the spacelike pion form factor data alone. We calculate the transverse density using an empirical parametrization of the timelike pion form factor and estimate that it is determined to an accuracy of ~10% at a distance b ~ 0.1 fm, and significantly better at larger distances. The density is found to be close to that obtained from a zero-width rho meson pole over a wide range and shows a pronounced rise at small distances. The resulting two-dimensional image of the fast-moving pion can be interpreted in terms of its partonic structure in QCD. We argue that the singular behavior of the charge density at the center requires a substantial presence of pointlike configurations in the pion's partonic wave function, which can be probed in other high-momentum transfer processes.

  12. Charge density-dependent strength of hydration and biological structure.

    PubMed Central

    Collins, K D

    1997-01-01

    Small ions of high charge density (kosmotropes) bind water molecules strongly, whereas large monovalent ions of low charge density (chaotropes) bind water molecules weakly relative to the strength of water-water interactions in bulk solution. The standard heat of solution of a crystalline alkali halide is shown here to be negative (exothermic) only when one ion is a kosmotrope and the ion of opposite charge is a chaotrope; this standard heat of solution is known to become proportionally more positive as the difference between the absolute heats of hydration of the corresponding gaseous anion and cation decreases. This suggests that inner sphere ion pairs are preferentially formed between oppositely charged ions with matching absolute enthalpies of hydration, and that biological organization arises from the noncovalent association of moieties with matching absolute free energies of solution, except where free energy is expended to keep them apart. The major intracellular anions (phosphates and carboxylates) are kosmotropes, whereas the major intracellular monovalent cations (K+; arg, his, and lys side chains) are chaotropes; together they form highly soluble, solvent-separated ion pairs that keep the contents of the cell in solution. PMID:8994593

  13. C library for topological study of the electronic charge density.

    PubMed

    Vega, David; Aray, Yosslen; Rodríguez, Jesús

    2012-12-01

    The topological study of the electronic charge density is useful to obtain information about the kinds of bonds (ionic or covalent) and the atom charges on a molecule or crystal. For this study, it is necessary to calculate, at every space point, the electronic density and its electronic density derivatives values up to second order. In this work, a grid-based method for these calculations is described. The library, implemented for three dimensions, is based on a multidimensional Lagrange interpolation in a regular grid; by differentiating the resulting polynomial, the gradient vector, the Hessian matrix and the Laplacian formulas were obtained for every space point. More complex functions such as the Newton-Raphson method (to find the critical points, where the gradient is null) and the Cash-Karp Runge-Kutta method (used to make the gradient paths) were programmed. As in some crystals, the unit cell has angles different from 90°, the described library includes linear transformations to correct the gradient and Hessian when the grid is distorted (inclined). Functions were also developed to handle grid containing files (grd from DMol® program, CUBE from Gaussian® program and CHGCAR from VASP® program). Each one of these files contains the data for a molecular or crystal electronic property (such as charge density, spin density, electrostatic potential, and others) in a three-dimensional (3D) grid. The library can be adapted to make the topological study in any regular 3D grid by modifying the code of these functions. PMID:22865338

  14. Extended treatment of charge response kernel comprising the density functional theory and charge regulation procedures

    NASA Astrophysics Data System (ADS)

    Ishida, Tateki; Morita, Akihiro

    2006-08-01

    We propose an extended treatment of the charge response kernel (CRK), (∂Qa/∂Vb), which describes the response of partial charges on atomic sites to external electrostatic potential, on the basis of the density functional theory (DFT) via the coupled perturbed Kohn-Sham equations. The present CRK theory incorporates regulation procedures in the definition of partial charges to avoid unphysical large fluctuation of the CRK on "buried" sites. The CRKs of some alcohol and organic molecules, methanol, ethanol, propanol, butanol, dimethylsulfoxide (DMSO), and tetrahydrofuran (THF) were calculated, demonstrating that the new CRK model at the DFT level has greatly improved the performance of accuracy in comparison with that at the Hartree-Fock level previously proposed. The CRK model was also applied to investigate spatial nonlocality of the charge response through alkyl chain sequences. The CRK model at the DFT level enables us to construct a nonempirical strategy for polarizable molecular modeling, with practical reliability and robustness.

  15. Interplay of pair density wave and charge density wave order in the cuprate pseudogap phase

    NASA Astrophysics Data System (ADS)

    Agterberg, Daniel; Amin, Adil

    Recent x-ray measurements in the cuprate YBCO suggest that the charge density wave (CDW) order seen at high-field has a different c-axis structure than that seen at zero-field and further suggests that CDW order breaks the c-axis mirror plane symmetry of the CuO2 layers. We examine pair density wave order that induces CDW order consistent with these observations.

  16. Charge Order Induced in an Orbital Density-Wave State

    NASA Astrophysics Data System (ADS)

    Singh, Dheeraj Kumar; Takimoto, Tetsuya

    2016-04-01

    Motivated by recent angle resolved photoemission measurements [D. V. Evtushinsky et al., Phys. Rev. Lett. 105, 147201 (2010)] and evidence of the density-wave state for the charge and orbital ordering [J. García et al., Phys. Rev. Lett. 109, 107202 (2012)] in La0.5Sr1.5MnO4, the issue of charge and orbital ordering in a two-orbital tight-binding model for layered manganite near half doping is revisited. We find that the charge order with the ordering wavevector 2{Q} = (π ,π ) is induced by the orbital order of d-/d+-type having B1g representation with a different ordering wavevector Q, where the orbital order as the primary order results from the strong Fermi-surface nesting. It is shown that the induced charge order parameter develops according to TCO - T by decreasing the temperature below the orbital ordering temperature TCO, in addition to the usual mean-field behavior of the orbital order parameter. Moreover, the same orbital order is found to stabilize the CE-type spin arrangement observed experimentally below TCE < TCO.

  17. Charge density waves in strongly correlated electron systems.

    PubMed

    Chen, Chih-Wei; Choe, Jesse; Morosan, E

    2016-08-01

    Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions. The focus is on emergent phenomena that result as CDWs interact with other charge or spin states, such as magnetism and superconductivity. In addition to reviewing the CDW mechanisms in 1D, 2D, and 3D systems, we pay particular attention to the prevalence of this state in two particular classes of compounds, the high temperature superconductors (cuprates) and the layered transition metal dichalcogenides. The possibilities for quantum criticality resulting from the competition between magnetic fluctuations and electronic instabilities (CDW, unconventional superconductivity) are also discussed. PMID:27376547

  18. Charge density waves in strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Chen, Chih-Wei; Choe, Jesse; Morosan, E.

    2016-08-01

    Strong electron correlations are at the heart of many physical phenomena of current interest to the condensed matter community. Here we present a survey of the mechanisms underlying such correlations in charge density wave (CDW) systems, including the current theoretical understanding and experimental evidence for CDW transitions. The focus is on emergent phenomena that result as CDWs interact with other charge or spin states, such as magnetism and superconductivity. In addition to reviewing the CDW mechanisms in 1D, 2D, and 3D systems, we pay particular attention to the prevalence of this state in two particular classes of compounds, the high temperature superconductors (cuprates) and the layered transition metal dichalcogenides. The possibilities for quantum criticality resulting from the competition between magnetic fluctuations and electronic instabilities (CDW, unconventional superconductivity) are also discussed.

  19. Charge density distributions and charge form factors of the N=82 and N=126 isotonic nuclei

    SciTech Connect

    Wang Zaijun; Fan Ying; Ren Zhongzhou

    2006-01-15

    Charge form factors for N=82 and N=126 isotonic nuclei are calculated with the relativistic eikonal approximation, in which the charge density distributions are from the relativistic mean-field theory. The variations of charge form factors with proton number are discussed in detail. It is found that the most sensitive parts of the charge form factors are those around the minimums and maximums. For an increasing proton number, the charge form factors near the extrema have an upward shift. As the protons increase and occupy a new shell, the minimums and maximums of the charge form factors could also have a significant inward shift. The results can be useful for the study of behaviors of valence-proton wave functions for such nuclei as can be considered as a core plus proton(s), and thus the proton-halo phenomenon. In addition, the results can also be useful for future electron-unstable nucleus scattering experiments and provide tests of the reliability of the relativistic mean-field theory for the unstable nuclei.

  20. Charge density distributions derived from smoothed electrostatic potential functions: design of protein reduced point charge models.

    PubMed

    Leherte, Laurence; Vercauteren, Daniel P

    2011-10-01

    To generate reduced point charge models of proteins, we developed an original approach to hierarchically locate extrema in charge density distribution functions built from the Poisson equation applied to smoothed molecular electrostatic potential (MEP) functions. A charge fitting program was used to assign charge values to the so-obtained reduced representations. In continuation to a previous work, the Amber99 force field was selected. To easily generate reduced point charge models for protein structures, a library of amino acid templates was designed. Applications to four small peptides, a set of 53 protein structures, and four KcsA ion channel models, are presented. Electrostatic potential and solvation free energy values generated by the reduced models are compared with the corresponding values obtained using the original set of atomic charges. Results are in closer agreement with the original all-atom electrostatic properties than those obtained with a previous reduced model that was directly built from the smoothed MEP functions [Leherte and Vercauteren in J Chem Theory Comput 5:3279-3298, 2009]. PMID:21915750

  1. The charge density of urea from synchrotron diffraction data.

    PubMed

    Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter

    2004-09-01

    The charge density of urea is studied using very high precision single-crystal synchrotron-radiation diffraction data collected at the Swiss-Norwegian Beam Lines at ESRF. An unprecedented resolution of 1.44 A(-1) in sin theta;/lambda is obtained at 123 K. The optimization of the experiment for charge-density studies is discussed. The high precision of the data allowed the refinement of a multipole model extending to hexadecapoles and quadrupoles on the heavy and H atoms, respectively, as well as a liberal treatment of radial functions. The topological properties of the resulting electron density are analysed and compared with earlier experimental results as well as with periodic Hartree-Fock calculations. The properties of the strongly polarized C-O bond agree with trends derived from previous experimental results while the ab initio calculations differ significantly. The results indicate that the description of the C-O bond requires more flexible basis sets in the theoretical calculations. The calculated integrated atomic charges are much larger than the observed ones. It is suggested that the present experimental results provide new target values for validation of future ab initio calculations. The molecular dipole moment derived from the integrated atomic properties is the same as the one obtained from the multipole model even though the individual atomic contributions differ. Comparison with literature data for urea in solution and the gas phase yields a dipole enhancement in the solid of about 1.5 D. The thermal expansion of urea is determined using synchrotron powder diffraction data. With decreasing temperature, an increasing anisotropic strain is observed. PMID:15477674

  2. Metal-insulator transition by holographic charge density waves.

    PubMed

    Ling, Yi; Niu, Chao; Wu, Jian-Pin; Xian, Zhuo-Yu; Zhang, Hongbao

    2014-08-29

    We construct a gravity dual for charge density waves (CDWs) in which the translational symmetry along one spatial direction is spontaneously broken. Our linear perturbation calculation on the gravity side produces the frequency dependence of the optical conductivity, which exhibits the two familiar features of CDWs, namely, the pinned collective mode and gapped single-particle excitation. These two features indicate that our gravity dual also provides a new mechanism to implement the metal to insulator phase transition by CDWs, which is further confirmed by the fact that dc conductivity decreases with the decreased temperature below the critical temperature. PMID:25215974

  3. Multiple charge density wave transitions in Gd2Te5

    SciTech Connect

    Shin, K.Y.; Ru, N.; Condron, C.L.; Wu, Y.Q.; Kramer, M.J.; Toney, M.F.; Fisher, I.R.; /Stanford U., Geballe Lab. /Stanford U., Appl. Phys. Dept.

    2010-02-15

    Diffraction measurements performed via transmission electron microscopy and high resolution X-ray scattering reveal two distinct charge density wave transitions in Gd{sub 2}Te{sub 5} at T{sub c1} = 410(3) and T{sub c2} = 532(3) K, associated with the on-axis incommensurate lattice modulation and off-axis commensurate lattice modulation respectively. Analysis of the temperature dependence of the order parameters indicates a non-vanishing coupling between these two distinct CDW states.

  4. Photoinduced Enhancement of the Charge Density Wave Amplitude.

    PubMed

    Singer, A; Patel, S K K; Kukreja, R; Uhlíř, V; Wingert, J; Festersen, S; Zhu, D; Glownia, J M; Lemke, H T; Nelson, S; Kozina, M; Rossnagel, K; Bauer, M; Murphy, B M; Magnussen, O M; Fullerton, E E; Shpyrko, O G

    2016-07-29

    Symmetry breaking and the emergence of order is one of the most fascinating phenomena in condensed matter physics. It leads to a plethora of intriguing ground states found in antiferromagnets, Mott insulators, superconductors, and density-wave systems. Exploiting states of matter far from equilibrium can provide even more striking routes to symmetry-lowered, ordered states. Here, we demonstrate for the case of elemental chromium that moderate ultrafast photoexcitation can transiently enhance the charge-density-wave (CDW) amplitude by up to 30% above its equilibrium value, while strong excitations lead to an oscillating, large-amplitude CDW state that persists above the equilibrium transition temperature. Both effects result from dynamic electron-phonon interactions, providing an efficient mechanism to selectively transform a broad excitation of the electronic order into a well-defined, long-lived coherent lattice vibration. This mechanism may be exploited to transiently enhance order parameters in other systems with coupled degrees of freedom. PMID:27517781

  5. Photoinduced Enhancement of the Charge Density Wave Amplitude

    NASA Astrophysics Data System (ADS)

    Singer, A.; Patel, S. K. K.; Kukreja, R.; Uhlíř, V.; Wingert, J.; Festersen, S.; Zhu, D.; Glownia, J. M.; Lemke, H. T.; Nelson, S.; Kozina, M.; Rossnagel, K.; Bauer, M.; Murphy, B. M.; Magnussen, O. M.; Fullerton, E. E.; Shpyrko, O. G.

    2016-07-01

    Symmetry breaking and the emergence of order is one of the most fascinating phenomena in condensed matter physics. It leads to a plethora of intriguing ground states found in antiferromagnets, Mott insulators, superconductors, and density-wave systems. Exploiting states of matter far from equilibrium can provide even more striking routes to symmetry-lowered, ordered states. Here, we demonstrate for the case of elemental chromium that moderate ultrafast photoexcitation can transiently enhance the charge-density-wave (CDW) amplitude by up to 30% above its equilibrium value, while strong excitations lead to an oscillating, large-amplitude CDW state that persists above the equilibrium transition temperature. Both effects result from dynamic electron-phonon interactions, providing an efficient mechanism to selectively transform a broad excitation of the electronic order into a well-defined, long-lived coherent lattice vibration. This mechanism may be exploited to transiently enhance order parameters in other systems with coupled degrees of freedom.

  6. Size dependence of the surface charge density in EDL-MF

    NASA Astrophysics Data System (ADS)

    Tourinho, F. A.; Campos, A. F. C.; Aquino, R.; Lara, M. C. F. L.; Depeyrot, J.

    2002-11-01

    We determine the surface charge density of electric double layered magnetic fluids based on manganese ferrite nanoparticles of two different sizes using simultaneous potentiometric-conductimetric titrations. The saturation superficial density of charge is reduced for smaller particles.

  7. Shells of charge: a density functional theory for charged hard spheres

    NASA Astrophysics Data System (ADS)

    Roth, Roland; Gillespie, Dirk

    2016-06-01

    A functional for the electrostatic excess free-energy for charged, hard sphere fluids is proposed. The functional is derived from two complementary, but equivalent, interpretations of the mean spherical approximation (MSA). The first combines fundamental measure theory (FMT) from hard-core interactions with the idea that MSA can be interpreted in terms of the interaction spherical shells of charge. This formulation gives the free-energy density as a function of weighted densities. When all the ions have the same size, the functional adopts an FMT-like form. The second in effect ‘functionalizes’ the derivation of MSA; that is, it generalizes the MSA as a functional-based version of MSA (fMSA). This formulation defines the free-energy density as a function of a position-dependent MSA screening parameter and the weighted densities of the FMT approach. This FMT/fMSA functional is shown to give accurate density profiles, as compared to Monte Carlo simulations, under a wide range of ion concentrations, size asymmetries, and valences.

  8. Shells of charge: a density functional theory for charged hard spheres.

    PubMed

    Roth, Roland; Gillespie, Dirk

    2016-06-22

    A functional for the electrostatic excess free-energy for charged, hard sphere fluids is proposed. The functional is derived from two complementary, but equivalent, interpretations of the mean spherical approximation (MSA). The first combines fundamental measure theory (FMT) from hard-core interactions with the idea that MSA can be interpreted in terms of the interaction spherical shells of charge. This formulation gives the free-energy density as a function of weighted densities. When all the ions have the same size, the functional adopts an FMT-like form. The second in effect 'functionalizes' the derivation of MSA; that is, it generalizes the MSA as a functional-based version of MSA (fMSA). This formulation defines the free-energy density as a function of a position-dependent MSA screening parameter and the weighted densities of the FMT approach. This FMT/fMSA functional is shown to give accurate density profiles, as compared to Monte Carlo simulations, under a wide range of ion concentrations, size asymmetries, and valences. PMID:27116385

  9. The Charge Density and Electrostatic Potential of Three Dinitramide Salts

    NASA Astrophysics Data System (ADS)

    Martin, Anthony

    The aim of this dissertation was to obtain information about the redistribution of electrons due to effects such as chemical bonding using X-ray diffraction. There is a great deal of current interest in the production of new energetic materials. A new class of the salts based on the dinitramide anion, N(NO _2)_sp{2}{-}, DN has attracted some interest. Three dinitramide salts (ammonium, monoprotonated and diprotonated biguanidinium) have been selected for charge density analyses on the basis of the observed variation of the dinitramide anion in the room temperature structures and the potential applications of these compounds. However, while a good deal of work has gone into the methodology of charge density studies, relatively little has been done to improve the presentation of the results. As a result the quality of presentation has remained essentially unchanged for twenty years. While this may sound like a triviality, it is visualization of data that produces information. Existing programs have been modified to produce output suitable for improved visualization, in particular using color and 3D computer graphics. From a chemist's viewpoint there were two aims for this project. The first was to see if the difference in the geometries of the dinitramide ion is reflected in the size and shape of the bonding electron density using experimental methods. The second aim was to obtain the electrostatic potential of the materials based on the experimentally determined electron density distribution in order to obtain some insight into the reactivity of the dinitramide ion. The different geometries produce observable differences in the deformation density. The electrostatic potential derived from the experimental electron density also shows variations with respect to the geometry and environment. These potentials have different minima and are also different from potentials produced from gas phase semi-empirical and ab-initio calculations. Whether the reactivity can be

  10. Spin and charge density waves in the Lieb lattice

    NASA Astrophysics Data System (ADS)

    Gouveia, J. D.; Dias, R. G.

    2016-05-01

    We study the mean-field phase diagram of the two-dimensional (2D) Hubbard model in the Lieb lattice allowing for spin and charge density waves. Previous studies of this diagram have shown that the mean-field magnetization surprisingly deviates from the value predicted by Lieb's theorem [1] as the on-site repulsive Coulomb interaction (U) becomes smaller [2]. Here, we show that in order for Lieb's theorem to be satisfied, a more complex mean-field approach should be followed in the case of bipartite lattices or other lattices whose unit cells contain more than two types of atoms. In the case of the Lieb lattice, we show that, by allowing the system to modulate the magnetization and charge density between sublattices, the difference in the absolute values of the magnetization of the sublattices, mLieb, at half-filling, saturates at the exact value 1/2 for any value of U, as predicted by Lieb. Additionally, Lieb's relation, mLieb = 1 / 2, is verified approximately for large U, in the n ∈ [ 2 / 3 , 4 / 3 ] range. This range includes not only the ferromagnetic region of the phase diagram of the Lieb lattice (see Ref. [2]), but also the adjacent spiral regions. In fact, in this lattice, below or at half-filling, mLieb is simply the filling of the quasi-flat bands in the mean-field energy dispersion both for large and small U.

  11. Classification of charge density waves based on their nature

    PubMed Central

    Zhu, Xuetao; Cao, Yanwei; Zhang, Jiandi; Plummer, E. W.; Guo, Jiandong

    2015-01-01

    The concept of a charge density wave (CDW) permeates much of condensed matter physics and chemistry. CDWs have their origin rooted in the instability of a one-dimensional system described by Peierls. The extension of this concept to reduced dimensional systems has led to the concept of Fermi surface nesting (FSN), which dictates the wave vector (q→CDW) of the CDW and the corresponding lattice distortion. The idea is that segments of the Fermi contours are connected by q→CDW, resulting in the effective screening of phonons inducing Kohn anomalies in their dispersion at q→CDW, driving a lattice restructuring at low temperatures. There is growing theoretical and experimental evidence that this picture fails in many real systems and in fact it is the momentum dependence of the electron–phonon coupling (EPC) matrix element that determines the characteristic of the CDW phase. Based on the published results for the prototypical CDW system 2H-NbSe2, we show how well the q→-dependent EPC matrix element, but not the FSN, can describe the origin of the CDW. We further demonstrate a procedure of combing electronic band and phonon measurements to extract the EPC matrix element, allowing the electronic states involved in the EPC to be identified. Thus, we show that a large EPC does not necessarily induce the CDW phase, with Bi2Sr2CaCu2O8+δ as the example, and the charge-ordered phenomena observed in various cuprates are not driven by FSN or EPC. To experimentally resolve the microscopic picture of EPC will lead to a fundamental change in the way we think about, write about, and classify charge density waves. PMID:25646420

  12. Decay of Bloch oscillations in the charge-density-wave ordered phase of an all electronic charge density wave state

    NASA Astrophysics Data System (ADS)

    Matveev, Oleg; Shvaika, Andrij; Devereaux, Thomas; Freericks, James

    The charge-density-wave phase of the Falicov-Kimball model displays a number of anomalous behavior including the appearance of subgap density of states as the temperature increases. These subgap states should have a significant impact on transport properties, particularly the nonlinear response of the system to a large dc electric field. Using the Kadanoff-Baym-Keldysh formalism, we employ nonequilibrium dynamical mean-field theory to exactly solve for this nonlinear response. We examine both the current and the order parameter of the conduction electrons as the ordered system is driven by a dc electric field. Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, Lviv, Ukraine.

  13. Electromagnetic form factors and charge densities from hadrons to nuclei

    SciTech Connect

    Miller, Gerald A.

    2009-10-15

    A simple exact covariant model in which a scalar particle {psi} is modeled as a bound state of two different particles is used to elucidate relativistic aspects of electromagnetic form factors F(Q{sup 2}). The model form factor is computed using an exact covariant calculation of the lowest order triangle diagram. The light-front technique of integrating over the minus component of the virtual momentum gives the same result and is the same as the one obtained originally by Gunion et al. [Phys. Rev. D 8, 287 (1973)] by using time-ordered perturbation theory in the infinite-momentum frame. The meaning of the transverse density {rho}(b) is explained by providing a general derivation, using three spatial coordinates, of its relationship with the form factor. This allows us to identify a mean-square transverse size ={integral}d{sup 2}b b{sup 2}{rho}(b)=-4(dF/dQ{sup 2})(Q{sup 2}=0). The quantity is a true measure of hadronic size because of its direct relationship with the transverse density. We show that the rest-frame charge distribution is generally not observable by studying the explicit failure to uphold current conservation. Neutral systems of two charged constituents are shown to obey the conventional lore that the heavier one is generally closer to the transverse origin than the lighter one. It is argued that the negative central charge density of the neutron arises, in pion-cloud models, from pions of high longitudinal momentum that reside at the center. The nonrelativistic limit is defined precisely, and the ratio of the binding energy B to the mass M of the lightest constituent is shown to govern the influence of relativistic effects. It is shown that the exact relativistic formula for F(Q{sup 2}) is the same as the familiar one of the three-dimensional Fourier transform of a square of a wave function for very small values of B/M, but this only occurs for values of B/M less than about 0.001. For masses that mimic the quark-diquark model of

  14. Empirical transverse charge densities in the nucleon and the nucleon-to-Delta transition

    SciTech Connect

    Carl Carlson; Marc Vanderhaeghen

    2008-01-01

    Using only the current empirical information on the nucleon electromagnetic form factors we map out the transverse charge density in proton and neutron as viewed from a light front moving towards a transversely polarized nucleon. These charge densities are characterized by a dipole pattern, in addition to the monopole field corresponding with the unpolarized density. Furthermore, we use the latest empirical information on the $N \\to \\Delta$ transition form factors to map out the transition charge density which induces the $N \\to \\Delta$ excitation. This transition charge density in a transversely polarized $N$ and $\\Delta$ contains both monopole, dipole and quadrupole patterns, the latter corresponding with a deformation of the hadron's charge distribution.

  15. Extended treatment of charge response kernel comprising the density functional theory and charge regulation procedures.

    PubMed

    Ishida, Tateki; Morita, Akihiro

    2006-08-21

    We propose an extended treatment of the charge response kernel (CRK), (partial differential Q(a)/partial differential V(b)), which describes the response of partial charges on atomic sites to external electrostatic potential, on the basis of the density functional theory (DFT) via the coupled perturbed Kohn-Sham equations. The present CRK theory incorporates regulation procedures in the definition of partial charges to avoid unphysical large fluctuation of the CRK on "buried" sites. The CRKs of some alcohol and organic molecules, methanol, ethanol, propanol, butanol, dimethylsulfoxide (DMSO), and tetrahydrofuran (THF) were calculated, demonstrating that the new CRK model at the DFT level has greatly improved the performance of accuracy in comparison with that at the Hartree-Fock level previously proposed. The CRK model was also applied to investigate spatial nonlocality of the charge response through alkyl chain sequences. The CRK model at the DFT level enables us to construct a nonempirical strategy for polarizable molecular modeling, with practical reliability and robustness. PMID:16942327

  16. Evidence against a charge density wave on Bi(111)

    SciTech Connect

    Kim, T. K.; Wells, J.; Kirkegaard, C.; Li, Z.; Hoffmann, S. V.; Gayone, J. E.; Fernandez-Torrente, I.; Häberle, P.; Pascual, J. I.; Moore, K. T.; Schwartz, A. J.; He, H.; Spence, J. C. H.; Downing, K. H.; Lazar, S.; Tichelaar, F. D.; Borisenko, S. V.; Knupfer, M.; Hofmann, Ph.

    2005-08-18

    The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW). The STM and TEM results to not support a CDW scenario at low temperatures. Thus the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electron pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.

  17. Theory of charge-density-wave non-contact nanofriction

    NASA Astrophysics Data System (ADS)

    Tosatti, Erio; Pellegrini, Franco; Santoro, Giuseppe E.

    2014-03-01

    Bulk dissipation caused by charge-density-wave (CDW) voltage-induced depinning and sliding is a classic subject. We present a local, nanoscale mechanism describing the occurrence of distance-dependent dissipation in the dynamics of an atomic force microscope tip oscillating over the surface of a CDW material. A mechanical tip hysteresis is predicted in correspondence to localized 2 slips of the CDW phase, giving rise to large tip dissipation peaks at selected distances. Results of static and dynamic numerical simulations of the tip-surface interaction are believed to be relevant to recent experiments on the layer compound NbSe . Supported by SNF Contract CRSII2136287/1 and by ERC Advanced Grant 320796 - MODPHYSFRICT.

  18. Evidence against a charge density wave on Bi(111)

    DOE PAGESBeta

    Kim, T. K.; Wells, J.; Kirkegaard, C.; Li, Z.; Hoffmann, S. V.; Gayone, J. E.; Fernandez-Torrente, I.; Häberle, P.; Pascual, J. I.; Moore, K. T.; et al

    2005-08-18

    The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW). The STM and TEM results to not support a CDW scenario at low temperatures. Thus the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electronmore » pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.« less

  19. Evidence against a charge density wave on Bi(111)

    SciTech Connect

    Kim, T.K.; Wells, J.; Kirkegaard, C.; Li, Z.; Hoffmann, S.V.; Gayone, J.E.; Fernancez-Torrente, I.; Haberle, P.; Pascual, J.I.; Moore,K.T.; Schwartz, A.J.; He, H.; Spence, J.C.H.; Downing, K.H.; Lazar, S.; Tichelaar, F.D.; Borisenko, S.V.; Knupfer, M.; Hofmann, Ph.

    2005-05-01

    The Bi(111) surface was studied by scanning tunneling microscopy (STM), transmission electron microscopy (TEM) and angle-resolved photoemission (ARPES) in order to verify the existence of a recently proposed surface charge density wave (CDW) [Ch. R. Ast and H. Hoechst Phys. Rev. Lett. 90, 016403 (2003)]. The STM and TEM results to not support a CDW scenario at low temperatures. Furthermore, the quasiparticle interference pattern observed in STM confirms the spin-orbit split character of the surface states which prevents the formation of a CDW, even in the case of good nesting. The dispersion of the electronic states observed with ARPES agrees well with earlier findings. In particular, the Fermi contour of the electron pocket at the centre of the surface Brillouin zone is found to have a hexagonal shape. However, no gap opening or other signatures of a CDW phase transition can be found in the temperature-dependent data.

  20. Fluctuating charge-density waves in a cuprate superconductor.

    PubMed

    Torchinsky, Darius H; Mahmood, Fahad; Bollinger, Anthony T; Božović, Ivan; Gedik, Nuh

    2013-05-01

    Cuprate materials hosting high-temperature superconductivity (HTS) also exhibit various forms of charge and spin ordering whose significance is not fully understood. So far, static charge-density waves (CDWs) have been detected by diffraction probes only at particular doping levels or in an applied external field . However, dynamic CDWs may also be present more broadly and their detection, characterization and relationship with HTS remain open problems. Here we present a method based on ultrafast spectroscopy to detect the presence and measure the lifetimes of CDW fluctuations in cuprates. In an underdoped La(1.9)Sr(0.1)CuO4 film (T(c) = 26 K), we observe collective excitations of CDW that persist up to 100 K. This dynamic CDW fluctuates with a characteristic lifetime of 2 ps at T = 5 K that decreases to 0.5 ps at T = 100 K. In contrast, in an optimally doped La(1.84)Sr(0.16)CuO4 film (T(c) = 38.5 K), we detect no signatures of fluctuating CDWs at any temperature, favouring the competition scenario. This work forges a path for studying fluctuating order parameters in various superconductors and other materials. PMID:23435216

  1. Charge density wave transition in single-layer titanium diselenide

    DOE PAGESBeta

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering.more » The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.« less

  2. Semiclassical black holes expose forbidden charges and censor divergent densities

    NASA Astrophysics Data System (ADS)

    Brustein, Ram; Medved, A. J. M.

    2013-09-01

    Classically, the horizon of a Schwarzschild black hole (BH) is a rigid surface of infinite redshift; whereas the uncertainty principle dictates that the semiclassical (would-be) horizon cannot be fixed in space nor can it exhibit any divergences. We propose that this distinction underlies the BH information-loss paradox, the apparent absence of BH hair, the so-called trans-Planckian problem and the recent "firewall" controversy. We argue that the correct prescription is to first integrate out the fluctuations of the background geometry and only then evaluate matter observables. The basic idea is illustrated using a system of two strongly coupled harmonic oscillators, with the heavier oscillator representing the background. We then apply our proposal to matter fields near a BH horizon, initially treating the matter fields as classical and the background as semiclassical. In this case, the average value of the associated current does not vanish; so that it is possible, in pr inciple, to measure the global charge of the BH. Then the matter is, in addition to the background, treated quantum mechanically. We show that the average energy density of matter as seen by an asymptotic observer is finite and proportional to the BH entropy, rather than divergent. We discuss the implications of our results for the various controversial issues concerning BH physics.

  3. Charge density wave transition in single-layer titanium diselenide

    PubMed Central

    Chen, P; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y; Chou, M Y; Mo, S. -K.; Hussain, Z; Fedorov, A. -V.; Chiang, T. -C.

    2015-01-01

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene—a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The observed Bardeen-Cooper-Schrieffer (BCS) behaviour of the gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk. PMID:26568512

  4. Charge density wave transition in single-layer titanium diselenide

    SciTech Connect

    Chen, P.; Chan, Y. -H.; Fang, X. -Y.; Zhang, Y.; Chou, M. Y.; Mo, S. -K.; Hussain, Z.; Fedorov, A. -V.; Chiang, T. -C.

    2015-11-16

    A single molecular layer of titanium diselenide (TiSe2) is a promising material for advanced electronics beyond graphene--a strong focus of current research. Such molecular layers are at the quantum limit of device miniaturization and can show enhanced electronic effects not realizable in thick films. We show that single-layer TiSe2 exhibits a charge density wave (CDW) transition at critical temperature TC=232±5 K, which is higher than the bulk TC=200±5 K. Angle-resolved photoemission spectroscopy measurements reveal a small absolute bandgap at room temperature, which grows wider with decreasing temperature T below TC in conjunction with the emergence of (2 × 2) ordering. The results are rationalized in terms of first-principles calculations, symmetry breaking and phonon entropy effects. The behavior of the Bardeen-Cooper-Schrieffer (BCS) gap implies a mean-field CDW order in the single layer and an anisotropic CDW order in the bulk.

  5. Fractional boundary charges in quantum dot arrays with density modulation

    NASA Astrophysics Data System (ADS)

    Park, Jin-Hong; Yang, Guang; Klinovaja, Jelena; Stano, Peter; Loss, Daniel

    2016-08-01

    We show that fractional charges can be realized at the boundaries of a linear array of tunnel-coupled quantum dots in the presence of a periodically modulated onsite potential. While the charge fractionalization mechanism is similar to the one in polyacetylene, here the values of fractional charges can be tuned to arbitrary values by varying the phase of the onsite potential or the total number of dots in the array. We also find that the fractional boundary charges, unlike the in-gap bound states, are stable against static random disorder. We discuss the minimum array size where fractional boundary charges can be observed.

  6. Density Dependence of Charge-4 Vortex Splitting in Bose–Einstein Condensates

    NASA Astrophysics Data System (ADS)

    Shibayama, Hitoshi; Tsukada, Akinori; Yoshihara, Takahisa; Kuwamoto, Takeshi

    2016-05-01

    We studied the axial-direction density dependence of the splitting of a charge-4 vortex created in 87Rb Bose–Einstein condensates. Vortices were generated by topological phase imprinting, and the axial density of the condensates was controlled by an optical potential. Linear and triangular arrangements of four single-charged vortices that emerged through the charge-4 vortex collapse were observed. The splitting of the charge-4 vortices was suppressed by maintaining the density outside the l = 2 unstable mode regions where linear arrangements were formed. In addition, we studied vortex dynamics in a high density region for which investigations have not been previously performed.

  7. Effects of low charge injection densities on corrosion responses of pulsed 316LVM stainless steel electrodes.

    PubMed

    Riedy, L W; Walter, J S

    1996-06-01

    The safe charge injection density for pulsing of 316LVM electrodes has been reported to be 40 microC/cm2. However, only 20 microC/cm2 is available for nonfaradic charge transfer and double layer charge injection. Therefore, we evaluated long term pulsing at 20 microC/cm2 with capacitor coupling. PMID:8987272

  8. Charge Density Quantification of Polyelectrolyte Polysaccharides by Conductometric Titration: An Analytical Chemistry Experiment

    ERIC Educational Resources Information Center

    Farris, Stefano; Mora, Luigi; Capretti, Giorgio; Piergiovanni, Luciano

    2012-01-01

    An easy analytical method for determination of the charge density of polyelectrolytes, including polysaccharides and other biopolymers, is presented. The basic principles of conductometric titration, which is used in the pulp and paper industry as well as in colloid and interface science, were adapted to quantify the charge densities of a…

  9. NUCLEOPHILIC ADDITION TO ACTIVATED DOUBLE BONDS: PREDICTION OF REACTIVITY FROM THE LAPLACIAN OF CHARGE DENSITY

    EPA Science Inventory

    The reactivities of a series of molecules in a Michael addition reaction are analyzed on the basis of properties expressed in the Laplacian of the charge density distribution. he charge densities of structurally optimized acrylic acid (AA), methacrylic acid (MAA), acrylonitrile (...

  10. Topics in the Dynamics of Charge-Density

    NASA Astrophysics Data System (ADS)

    Ramakrishna, Sathyanarayan (Satish).

    This dissertation is an investigation into some interesting transport properties of charge-density-waves (CDWs). The field of CDW dynamics is an arena for the battle between mathematical analysis and random disorder. It is a very difficult physical situation to analyze. The theoretical study of CDW dynamics dates to the prescient suggestion of John Bardeen (in the 70s) that the nonlinear I-V characteristic of the quasi one-dimensional material TTF-TCNQ was a consequence of collective transport of condensate resulting from a Peierls instability. This instability, described first by Peierls, is studied in Chapter 1. Once the underlying physics of the instability was understood, the effects of coupling the CDW to impurities and to electric and magnetic fields were studied. The most striking effect of impurities is to produce CDW pinning, so that collective-mode transport ceases to occur if the applied electric field is smaller than a threshold field. Intensive research led to the Fukuyama-Lee-Rice model of CDW pinning. Experiments in the field are complicated by the difficulty in preparing well characterized samples of the relevant materials, among which are the trichalco-genides NbSe_3, TaS_3, the dichalcogenides (TaSe_4)_2I, TaS_2, NbSe_2 and blue bronze K_{0.3}MoO _3. Over the last decade, growth techniques have been perfected and intensive comparison between the various theoretical models and experiment is feasible. An outline of the dissertation is as follows. First, we review the theoretical ideas that underlie the subject. Then we discuss each new piece of work separately. First, this thesis presents one important theoretical approach to the study of CDW dynamics. The approach builds upon previous work on the microscopic theory of superconductors and results in a new formulation of the problem that seems likely to lend itself to non-perturbative approaches. The perturbative approach cannot provide answers to the question of what happens near the depinning

  11. Quantum coherent switch utilizing commensurate nanoelectrode and charge density periodicities

    DOEpatents

    Harrison, Neil; Singleton, John; Migliori, Albert

    2008-08-05

    A quantum coherent switch having a substrate formed from a density wave (DW) material capable of having a periodic electron density modulation or spin density modulation, a dielectric layer formed onto a surface of the substrate that is orthogonal to an intrinsic wave vector of the DW material; and structure for applying an external spatially periodic electrostatic potential over the dielectric layer.

  12. Quantification of surface charge density and its effect on boundary slip.

    PubMed

    Jing, Dalei; Bhushan, Bharat

    2013-06-11

    Reduction of fluid drag is important in the micro-/nanofluidic systems. Surface charge and boundary slip can affect the fluid drag, and surface charge is also believed to affect boundary slip. The quantification of surface charge and boundary slip at a solid-liquid interface has been widely studied, but there is a lack of understanding of the effect of surface charge on boundary slip. In this paper, the surface charge density of borosilicate glass and octadecyltrichlorosilane (OTS) surfaces immersed in saline solutions with two ionic concentrations and deionized (DI) water with different pH values and electric field values is quantified by fitting experimental atomic force microscopy (AFM) electrostatic force data using a theoretical model relating the surface charge density and electrostatic force. Results show that pH and electric field can affect the surface charge density of glass and OTS surfaces immersed in saline solutions and DI water. The mechanisms of the effect of pH and electric field on the surface charge density are discussed. The slip length of the OTS surface immersed in saline solutions with two ionic concentrations and DI water with different pH values and electric field values is measured, and their effects on the slip length are analyzed from the point of surface charge. Results show that a larger absolute value of surface charge density leads to a smaller slip length for the OTS surface. PMID:23683055

  13. Quantifying the intrinsic surface charge density and charge-transfer resistance of the graphene-solution interface through bias-free low-level charge measurement

    NASA Astrophysics Data System (ADS)

    Ping, Jinglei; Johnson, A. T. Charlie

    2016-07-01

    Liquid-based bio-applications of graphene require a quantitative understanding of the graphene-liquid interface, with the surface charge density of adsorbed ions, the interfacial charge transfer resistance, and the interfacial charge noise being of particular importance. We quantified these properties through measurements of the zero-bias Faradaic charge-transfer between graphene electrodes and aqueous solutions of varying ionic strength using a reproducible, low-noise, minimally perturbative charge measurement technique. The measurements indicated that the adsorbed ions had a negative surface charge density of approximately -32.8 mC m-2 and that the specific charge transfer resistance was 6.5 ± 0.3 MΩ cm2. The normalized current noise power spectral density for all ionic concentrations tested collapsed onto a 1/fα characteristic with α = 1.1 ± 0.2. All the results are in excellent agreement with predictions of the theory for the graphene-solution interface. This minimally perturbative method for monitoring charge-transfer at the sub-pC scale exhibits low noise and ultra-low power consumption (˜fW), making it suitable for use in low-level bioelectronics in liquid environments.

  14. Influence of electric charge and modified gravity on density irregularities

    NASA Astrophysics Data System (ADS)

    Bhatti, M. Zaeem Ul Haq; Yousaf, Z.

    2016-04-01

    This work aims to identify some inhomogeneity factors for a plane symmetric topology with anisotropic and dissipative fluid under the effects of both electromagnetic field as well as Palatini f( R) gravity. We construct the modified field equations, kinematical quantities, and mass function to continue our analysis. We have explored the dynamical quantities, conservation equations and modified Ellis equations with the help of a viable f( R) model. Some particular cases are discussed with and without dissipation to investigate the corresponding inhomogeneity factors. For a non-radiating scenario, we examine such factors as dust, and isotropic and anisotropic matter in the presence of charge. For a dissipative fluid, we investigate the inhomogeneity factor with a charged dust cloud. We conclude that the electromagnetic field increases the inhomogeneity in matter while the extra curvature terms make the system more homogeneous with the evolution of time.

  15. Properties of Charge Density Waves in La2-xBaxCuO4

    SciTech Connect

    Kim,Y.; Gu, G.; Gog, T.; Casa, D.

    2008-01-01

    We report a comprehensive x-ray scattering study of charge density wave (stripe) ordering in La2-xBaxCuO4 (x{approx}1/8), for which the bulk superconducting Tc is greatly suppressed. Strong superlattice reflections corresponding to static ordering of charge stripes were observed in this sample. The structural modulation at the lowest temperature was deduced based on the intensity of over 70 unique superlattice positions surveyed. We found that the charge order in this sample is described with one-dimensional charge density waves, which have incommensurate wave vectors (0.23, 0, 0.5) and (0, 0.23, 0.5), respectively, on neighboring CuO2 planes. The structural modulation due to the charge density wave order is simply sinusoidal, and no higher harmonics were observed. Just below the structural transition temperature, short-range charge density wave correlation appears, which develops into a large scale charge ordering around 40 K, close to the spin density wave ordering temperature. However, this charge ordering fails to grow into a true long range order, and its correlation length saturates at {approx}230 Angstroms, and slightly decreases below about 15 K, which may be due to the onset of two-dimensional superconductivity.

  16. Mining for elastic constants of intermetallics from the charge density landscape

    NASA Astrophysics Data System (ADS)

    Kong, Chang Sun; Broderick, Scott R.; Jones, Travis E.; Loyola, Claudia; Eberhart, Mark E.; Rajan, Krishna

    2015-02-01

    There is a significant challenge in designing new materials for targeted properties based on their electronic structure. While in principle this goal can be met using knowledge of the electron charge density, the relationships between the density and properties are largely unknown. To help overcome this problem we develop a quantitative structure-property relationship (QSPR) between the charge density and the elastic constants for B2 intermetallics. Using a combination of informatics techniques for screening all the potentially relevant charge density descriptors, we find that C11 and C44 are determined solely from the magnitude of the charge density at its critical points, while C12 is determined by the shape of the charge density at its critical points. From this reduced charge density selection space, we develop models for predicting the elastic constants of an expanded number of intermetallic systems, which we then use to predict the mechanical stability of new systems. Having reduced the descriptors necessary for modeling elastic constants, statistical learning approaches may then be used to predict the reduced knowledge-based required as a function of the constituent characteristics.

  17. Mapping surface charge density of lipid bilayers by quantitative surface conductivity microscopy

    PubMed Central

    Klausen, Lasse Hyldgaard; Fuhs, Thomas; Dong, Mingdong

    2016-01-01

    Local surface charge density of lipid membranes influences membrane–protein interactions leading to distinct functions in all living cells, and it is a vital parameter in understanding membrane-binding mechanisms, liposome design and drug delivery. Despite the significance, no method has so far been capable of mapping surface charge densities under physiologically relevant conditions. Here, we use a scanning nanopipette setup (scanning ion-conductance microscope) combined with a novel algorithm to investigate the surface conductivity near supported lipid bilayers, and we present a new approach, quantitative surface conductivity microscopy (QSCM), capable of mapping surface charge density with high-quantitative precision and nanoscale resolution. The method is validated through an extensive theoretical analysis of the ionic current at the nanopipette tip, and we demonstrate the capacity of QSCM by mapping the surface charge density of model cationic, anionic and zwitterionic lipids with results accurately matching theoretical values. PMID:27561322

  18. Charge density stabilised local electron spin pair states in insulating polymers

    SciTech Connect

    Serra, S.; Dissado, L. A.

    2014-12-14

    A model is presented that addresses the energy stability of localized electron states in insulating polymers with respect to delocalized free electron-like states at variable charge densities. The model was derived using an effective Hamiltonian for the total energy of electrons trapped in large polarons and spin-paired bipolarons, which includes the electrostatic interaction between charges that occurs when the charge density exceeds the infinite dilution limit. The phase diagram of the various electronic states with respect to the charge density is derived using parameters determined from experimental data for polyethylene, and it is found that a phase transition from excess charge in the form of stable polarons to a stable state of bipolarons with charge = 2 and spin number S = 0 is predicted for a charge density between 0.2 C/m{sup 3} and ∼2 C/m{sup 3}. This transition is consistent with a change from low mobility charge transport to charge transport in the form of pulses with a mobility orders of magnitude higher that has been observed in several insulating polymers.

  19. On the dependence of charge density on surface curvature of an isolated conductor

    NASA Astrophysics Data System (ADS)

    Bhattacharya, Kolahal

    2016-03-01

    A study of the relation between the electrostatic charge density at a point on a conducting surface and the curvature of the surface (at that point) is presented. Two major papers in the scientific literature on this topic are reviewed and the apparent discrepancy between them is resolved. Hence, a step is taken towards obtaining a general analytic formula for relating the charge density with surface curvature of conductors. The merit of this formula and its limitations are discussed.

  20. Acceleration of high charge density electron beams in the SLAC linac

    SciTech Connect

    Sheppard, J.C.; Clendenin, J.E.; Jobe, R.K.; Lueth, V.G.; Millich, A.; Ross, M.C.; Seeman, J.T.; Stiening, R.F.

    1984-01-01

    The SLAC Linear Collider (SLC) will require both electron and positron beams of very high charge density and low emittance to be accelerated to about 50 GeV in the SLAC 3-km linac. The linac is in the process of being improved to meet this requirement. The program to accelerate an electron beam of high charge density through the first third of the SLC linac is described and the experimental results are discussed. 7 references, 5 figures.

  1. X-ray charge density study of chemical bonding in skutterudite CoSb{sub 3}

    SciTech Connect

    Ohno, Atsuko; Sasaki, Satoshi; Nishibori, Eiji; Aoyagi, Shinobu; Sakata, Makoto; Iversen, Bo Brummerstedt

    2007-08-01

    The experimental charge density of nondoped CoSb{sub 3} has been determined by the maximum entropy method (MEM) using low temperature (10 K), short wavelength (0.42 A), and high-resolution (d{sub min}=0.33 A) synchrotron x-ray powder diffraction data measured at SPring-8, Japan. The MEM charge density clearly reveals three types of charge density overlap between atoms in CoSb{sub 3}. The four Sb atoms form an Sb{sub 4} ring, and the MEM charge densities at two types of Sb-Sb midpoints are 0.35 and 0.50 e A{sup -3}. The charge density overlap between the Co and Sb atoms at the midpoint is 0.52 e A{sup -3}, which is larger than the values observed at the Sb-Sb midpoints. The nature of the chemical bonding observed in the present MEM charge density is consistent with a previous theoretical study by Lefebvre-Devos et al. [Phys. Rev. B 63, 125110 (2001)].

  2. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles

    PubMed Central

    Ahn, Yongjun; Yeo, Hwasoo

    2015-01-01

    The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station’s density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric

  3. An Analytical Planning Model to Estimate the Optimal Density of Charging Stations for Electric Vehicles.

    PubMed

    Ahn, Yongjun; Yeo, Hwasoo

    2015-01-01

    The charging infrastructure location problem is becoming more significant due to the extensive adoption of electric vehicles. Efficient charging station planning can solve deeply rooted problems, such as driving-range anxiety and the stagnation of new electric vehicle consumers. In the initial stage of introducing electric vehicles, the allocation of charging stations is difficult to determine due to the uncertainty of candidate sites and unidentified charging demands, which are determined by diverse variables. This paper introduces the Estimating the Required Density of EV Charging (ERDEC) stations model, which is an analytical approach to estimating the optimal density of charging stations for certain urban areas, which are subsequently aggregated to city level planning. The optimal charging station's density is derived to minimize the total cost. A numerical study is conducted to obtain the correlations among the various parameters in the proposed model, such as regional parameters, technological parameters and coefficient factors. To investigate the effect of technological advances, the corresponding changes in the optimal density and total cost are also examined by various combinations of technological parameters. Daejeon city in South Korea is selected for the case study to examine the applicability of the model to real-world problems. With real taxi trajectory data, the optimal density map of charging stations is generated. These results can provide the optimal number of chargers for driving without driving-range anxiety. In the initial planning phase of installing charging infrastructure, the proposed model can be applied to a relatively extensive area to encourage the usage of electric vehicles, especially areas that lack information, such as exact candidate sites for charging stations and other data related with electric vehicles. The methods and results of this paper can serve as a planning guideline to facilitate the extensive adoption of electric

  4. Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.

    PubMed

    De Proft, F; Van Alsenoy, C; Peeters, A; Langenaeker, W; Geerlings, P

    2002-09-01

    In the Hirshfeld partitioning of the electron density, the molecular electron density is decomposed in atomic contributions, proportional to the weight of the isolated atom density in the promolecule density, constructed by superimposing the isolated atom electron densities placed on the positions the atoms have in the molecule. A maximal conservation of the information of the isolated atoms in the atoms-in-molecules is thereby secured. Atomic charges, atomic dipole moments, and Fukui functions resulting from the Hirshfeld partitioning of the electron density are computed for a large series of molecules. In a representative set of organic and hypervalent molecules, they are compared with other commonly used population analysis methods. The expected bond polarities are recovered, but the charges are much smaller compared to other methods. Condensed Fukui functions for a large number of molecules, undergoing an electrophilic or a nucleophilic attack, are computed and compared with the HOMO and LUMO densities, integrated over the Hirshfeld atoms in molecules. PMID:12116389

  5. EXTRACTION COMPRESSION AND ACCELERATION OF HIGH LINE CHARGE DENSITY ION BEAMS

    SciTech Connect

    Henestroza, Enrique; Henestroza, E.; Peters, C.; Yu, S.S.; Grote, D.P.; Briggs, R.J.

    2005-05-20

    High Energy Density Physics (HEDP) applications require high line charge density ion beams. An efficient method to obtain this type of beams is to extract a long pulse, high current beam from a gun at high energy, and let the beam pass through a decelerating field to compress it. The low energy beam-bunch is loaded into a solenoid and matched to a Brillouin flow. The Brillouin equilibrium is independent of the energy if the relationship between the beam size (a), solenoid magnetic field strength (B) and line charge density is such that (Ba){sup 2} is proportional to the line charge density. Thus it is possible to accelerate a matched beam at constant line charge density. An experiment, NDCX-1c is being designed to test the feasibility of this type of injectors, where we will extract a 1 microsecond, 100 mA, potassium beam at 160 keV, decelerate it to 55 keV (density {approx}0.2 {micro}C/m), and load it into a 2.5 T solenoid where it will be accelerated to 100-150 keV (head to tail) at constant line charge density. The head-to-tail velocity tilt can be used to increase bunch compression and to control longitudinal beam expansion. We will present the physics design and numerical simulations of the proposed experiment.

  6. Adsorption of proteins by chrysotile and crocidolite: role of molecular weight and charge density

    SciTech Connect

    Valerio, F.; Balducci, D.; Lazzarotto, A.

    1987-12-01

    Transferrin ..gamma..-globulin, fibrinogen, aldolase, albumin, and cytochrome c at concentration of 0.45 ..mu..Mole/liter were treated with chrysotile and crocidolite fibers. Specific adsorption for each protein and correlations between protein molecular weight and charge density in experimental conditions were evaluated. Chrysotile showed the highest adsorption capability, particularly toward albumin and cytochrome c. Affinity for fibers was poorly linked to protein molecular weight; on the contrary, a good correlation with protein charge density was found. The sign of charge on fibers and proteins seemed to play a minor role in adsorption.

  7. Inhomogeneity of charge-density-wave order and quenched disorder in a high-Tc superconductor

    NASA Astrophysics Data System (ADS)

    Campi, G.; Bianconi, A.; Poccia, N.; Bianconi, G.; Barba, L.; Arrighetti, G.; Innocenti, D.; Karpinski, J.; Zhigadlo, N. D.; Kazakov, S. M.; Burghammer, M.; Zimmermann, M. V.; Sprung, M.; Ricci, A.

    2015-09-01

    It has recently been established that the high-transition-temperature (high-Tc) superconducting state coexists with short-range charge-density-wave order and quenched disorder arising from dopants and strain. This complex, multiscale phase separation invites the development of theories of high-temperature superconductivity that include complexity. The nature of the spatial interplay between charge and dopant order that provides a basis for nanoscale phase separation remains a key open question, because experiments have yet to probe the unknown spatial distribution at both the nanoscale and mesoscale (between atomic and macroscopic scale). Here we report micro X-ray diffraction imaging of the spatial distribution of both short-range charge-density-wave `puddles' (domains with only a few wavelengths) and quenched disorder in HgBa2CuO4 + y, the single-layer cuprate with the highest Tc, 95 kelvin (refs 26, 27, 28). We found that the charge-density-wave puddles, like the steam bubbles in boiling water, have a fat-tailed size distribution that is typical of self-organization near a critical point. However, the quenched disorder, which arises from oxygen interstitials, has a distribution that is contrary to the usually assumed random, uncorrelated distribution. The interstitial-oxygen-rich domains are spatially anticorrelated with the charge-density-wave domains, because higher doping does not favour the stripy charge-density-wave puddles, leading to a complex emergent geometry of the spatial landscape for superconductivity.

  8. Inhomogeneity of charge-density-wave order and quenched disorder in a high-Tc superconductor.

    PubMed

    Campi, G; Bianconi, A; Poccia, N; Bianconi, G; Barba, L; Arrighetti, G; Innocenti, D; Karpinski, J; Zhigadlo, N D; Kazakov, S M; Burghammer, M; Zimmermann, M v; Sprung, M; Ricci, A

    2015-09-17

    It has recently been established that the high-transition-temperature (high-Tc) superconducting state coexists with short-range charge-density-wave order and quenched disorder arising from dopants and strain. This complex, multiscale phase separation invites the development of theories of high-temperature superconductivity that include complexity. The nature of the spatial interplay between charge and dopant order that provides a basis for nanoscale phase separation remains a key open question, because experiments have yet to probe the unknown spatial distribution at both the nanoscale and mesoscale (between atomic and macroscopic scale). Here we report micro X-ray diffraction imaging of the spatial distribution of both short-range charge-density-wave 'puddles' (domains with only a few wavelengths) and quenched disorder in HgBa2CuO4 + y, the single-layer cuprate with the highest Tc, 95 kelvin (refs 26-28). We found that the charge-density-wave puddles, like the steam bubbles in boiling water, have a fat-tailed size distribution that is typical of self-organization near a critical point. However, the quenched disorder, which arises from oxygen interstitials, has a distribution that is contrary to the usually assumed random, uncorrelated distribution. The interstitial-oxygen-rich domains are spatially anticorrelated with the charge-density-wave domains, because higher doping does not favour the stripy charge-density-wave puddles, leading to a complex emergent geometry of the spatial landscape for superconductivity. PMID:26381983

  9. Finite temperature bosonic charge and current densities in compactified cosmic string spacetime

    NASA Astrophysics Data System (ADS)

    Mohammadi, A.; Bezerra de Mello, E. R.

    2016-06-01

    In this paper, we study the expectation values of the induced charge and current densities for a massive bosonic field with nonzero chemical potential in the geometry of a higher-dimensional compactified cosmic string with magnetic fluxes along the string core and also enclosed by the compactified direction in thermal equilibrium at finite temperature T . These densities are calculated by decomposing them into the vacuum expectation values and finite temperature contributions coming from the particles and antiparticles. The only nonzero components correspond to the charge, azimuthal, and axial current densities. By using the Abel-Plana formula, we decompose the components of the densities into the part induced by the cosmic string and the one by the compactification. The charge density is an odd function of the chemical potential and even periodic function of the magnetic flux with a period equal to the quantum flux. Moreover, the azimuthal (axial) current density is an even function of the chemical potential and an odd (even) periodic function of the magnetic flux with the same period. In this paper, our main concern is the thermal effect on the charge and current densities, including some limiting cases, the low- and high-temperature approximations. We show that in all cases, the temperature enhances the induced densities.

  10. The secondary electron emission yield of muscovite mica: Charging kinetics and current density effects

    NASA Astrophysics Data System (ADS)

    Blaise, G.; Pesty, F.; Garoche, P.

    2009-02-01

    Using a dedicated scanning electron microscope, operating in the spot mode, the charging properties of muscovite mica have been studied in the energy range of 100-8000 eV. The intrinsic yield curve σ0(E), representing the variation of the yield of the uncharged material with the energy E, has been established: the maximum value of the yield is 3.92 at E =300 eV and the two crossovers corresponding to σ0(E)=1 are, respectively, at energies EI<100 eV and EII=4850 eV. At a given energy and under a low current density J ≤100 nA/cm2, the yield varies with the electron fluence from its intrinsic value σ0 up to the value corresponding to the self-regulated regime for which σ =1. This variation is independent of J. The fluence dependence of the yield σ(D ) is due to the internal field produced by the accumulation of charges that blocks the emission when the charging is positive and enhances it when it is negative. At room temperature, the relaxation time of stored charges is estimated to be of the order of 250 s for holes and 150 s for electrons. Three current density effects have been observed when J ≥400 nA/cm2. (i) The variation of σ(D ) with the fluence D depends on J. (ii) Negative charging is obtained at high current density in the energy range (EI, EII) where the material is normally positively charged at low current density. (iii) Electron exoemission (bursts of electrons) is produced at low energy when the net stored charge is positive. The interpretation of the current density effect on σ(D ) is based on the high rate of charging, the effect relative to negative charging is due to the expansion of the electron distribution, while the exoemission effect is due to the collective relaxation process of electrons.

  11. d-Density Wave Scenario Description of the New Hidden Charge Order in Cuprates

    NASA Astrophysics Data System (ADS)

    Makhfudz, Imam

    2016-06-01

    In this paper, we show that the theory of high Tc superconductivity based on a microscopic model with d-density wave (DDW) scenario in the pseudogap phase is able to reproduce some of the most important features of the recent experimentally discovered hidden charge order in several families of Cuprates. In particular, by computing and comparing energies of charge orders of different modulation directions derived from a full microscopic theory with d-density wave scenario, the axial charge order ϕX(Y) with wavevector {Q} = (Q0,0)((0,Q0)) is shown to be unambiguously energetically more favorable over the diagonal charge order ϕX±Y with wavevector {Q} = (Q0, ± Q0) at least in commensurate limit, to be expected also to hold even to more general incommensurate case, in agreement with experiment. The two types of axial charge order ϕX and ϕY are degenerate by symmetry. We find that within the superconducting background, biaxial (checkerboard) charge order is energetically more favorable than uniaxial (stripe) charge order, and therefore checkerboard axial charge order should be the one observed in experiments, assuming a single domain of charge ordered state on each CuO2 plane.

  12. Charge-density wave and magnetic phase diagram of chromium alloys

    SciTech Connect

    Fishman, R.S.; Jiang, X.W.

    1996-08-08

    The magnetic phase diagrams of all dilute Cr alloys can be explained by a simple theoretical model with coupled spin- and charge-density waves and a finite electron reservoir. If the charge-density wave and electron reservoir are sufficiently large, the paramagnetic to commensurate spin-density wave transition becomes strongly first order, as found in Cr{sub 1- x}Fe{sub x} and Cr{sub 1-x}Si{sub x} alloys. The observed discontinuity of the slope dT{sub N}/dx at the triple point and the bending of the CI phase boundary are also natural consequences of this model.

  13. Direct Observation of Spin- and Charge-Density Waves in a Luttinger Liquid

    NASA Astrophysics Data System (ADS)

    Cao, Chenglin; Marcum, Andrew; Mawardi Ismail, Arif; Fonta, Francisco; O'Hara, Kenneth

    2016-05-01

    At low energy, interacting fermions in one dimension (e.g. electrons in quantum wires or fermionic atoms in 1D waveguides) should behave as Luttinger liquids. In stark contrast to Fermi liquids, the low-energy elementary excitations in Luttinger liquids are collective sound-like modes that propagate independently as spin-density and/or charge-density (i.e. particle-density) waves with generally unequal, and interaction-dependent, velocities. Here we aim to unambiguously confirm this hallmark feature of the Luttinger liquid - the phenomenon of spin-charge separation - by directly observing in real space the dynamics of spin-density and ``charge''-density waves excited in an ultracold gas of spin-1/2 fermions confined in an array of 1D optical waveguides. Starting from a two-component mixture of 6 Li atoms harmonically confined along each of the 1D waveguides, we excite low lying normal modes of the trapped system - namely the spin dipole and density dipole and quadrupole modes - and measure their frequency as a function of interaction strength. Luttinger liquid theory predicts that the spin dipole frequency is strongly dependent on interaction strength whereas the density dipole and quadrupole mode frequencies are relatively insensitive. We will also discuss extending our approach to exciting localized spin density and particle density wavepackets which should propagate at different velocities. Supported by AFOSR and NSF.

  14. Tuning the charge carrier density in the thermoelectric colusite

    NASA Astrophysics Data System (ADS)

    Kim, Fiseong S.; Suekuni, Koichiro; Nishiate, Hirotaka; Ohta, Michihiro; Tanaka, Hiromi I.; Takabatake, Toshiro

    2016-05-01

    The colusite Cu26V2Sn6S32 has high potential as a thermoelectric material at medium-high temperatures because of a large Seebeck coefficient (S ≃ 220 μV/K) and rather small electrical resistivity (ρ ≃ 100 μΩm) at 660 K. To improve the thermoelectric performance, we have tuned the hole carrier density p by substituting Zn for Cu in Cu26-xZnxV2Sn6S32 (x = 1-3) and starting with Cu and Sn deficient compositions in Cu26-yV2Sn6S32 (y = 1, 2) and Cu26V2Sn6-zS32 (z = 0.25-1), respectively. Powder x-ray diffraction and electron-probe microanalysis showed that the Zn-substituted samples and Sn-deficient (z ≥ 0.5) samples are formed in a single phase, whereas the Cu26-yV2Sn6S32 samples are composed of two phases with slightly different compositions. Within these samples, the value of p at 300 K varies in the range between 3.6 × 1020 and 2.8 × 1021 cm-3. The relation between p and S led to the effective mass m* of 4-7m0 for the hole carriers. The large S of the colusite is therefore ascribed to the heavy mass carriers of the valence band top. The decreases in p with x and y reduced the dimensionless thermoelectric figure of merit ZT, whereas the increase in p with z raised ZT from 0.56 (z = 0) to 0.62 (z = 0.5) at 660 K.

  15. Low Density Phases in a Uniformly Charged Liquid

    NASA Astrophysics Data System (ADS)

    Knüpfer, Hans; Muratov, Cyrill B.; Novaga, Matteo

    2016-07-01

    This paper is concerned with the macroscopic behavior of global energy minimizers in the three-dimensional sharp interface unscreened Ohta-Kawasaki model of diblock copolymer melts. This model is also referred to as the nuclear liquid drop model in the studies of the structure of highly compressed nuclear matter found in the crust of neutron stars, and, more broadly, is a paradigm for energy-driven pattern forming systems in which spatial order arises as a result of the competition of short-range attractive and long-range repulsive forces. Here we investigate the large volume behavior of minimizers in the low volume fraction regime, in which one expects the formation of a periodic lattice of small droplets of the minority phase in a sea of the majority phase. Under periodic boundary conditions, we prove that the considered energy {Γ}-converges to an energy functional of the limit "homogenized" measure associated with the minority phase consisting of a local linear term and a non-local quadratic term mediated by the Coulomb kernel. As a consequence, asymptotically the mass of the minority phase in a minimizer spreads uniformly across the domain. Similarly, the energy spreads uniformly across the domain as well, with the limit energy density minimizing the energy of a single droplet per unit volume. Finally, we prove that in the macroscopic limit the connected components of the minimizers have volumes and diameters that are bounded above and below by universal constants, and that most of them converge to the minimizers of the energy divided by volume for the whole space problem.

  16. Correlation Between the Extent of Catalytic Activity and Charge Density of Montmorillonites

    PubMed Central

    Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

    2010-01-01

    Abstract The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH3-(CH2)n-NH3]+, where n = 3–16 and 18, and then measuring d(001), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. Key Words: Mars—Origin of life—Montmorillonite—Mineral catalysis—Layer charge density—X–ray diffractometry. Astrobiology 10, 743–749. PMID:20854214

  17. Charge density waves in individual nanoribbons of orthorhombic-TaS₃.

    PubMed

    Farley, Katie E; Shi, Zhenzhong; Sambandamurthy, G; Banerjee, Sarbajit

    2015-07-28

    Orthorhombic-TaS3 is a quasi-1D material that undergoes a Peierls' transition to become a charge density wave conductor at low temperatures. Electrical transport measurements of individual single-crystalline TaS3 nanoribbons prepared by a novel bottom-up method from elemental precursors indicate a depression of the Peierls' ordering temperature to 205 K, broadening of the electric-field-induced depinning of the charge density wave below the Peierls' transition temperature, and a greatly increased threshold voltage for nucleation of charge density wave dislocations posited to be a result of surface confinement and finite size effects. Single-nanoribbon measurements of broad-band noise indicate discrete phase slip events near the depinning threshold. Three distinct regimes are identified with the normalized noise spectrum showing a distinctive maxima near the threshold voltage for depinning of the charge density wave, corresponding to sampling of different metastable states that balance ordered and sliding charge density waves. PMID:26104129

  18. Charge and transition densities for the samarium isotopes by electron scattering

    NASA Astrophysics Data System (ADS)

    Moinester, M. A.; Alster, J.; Azuelos, G.; Bellicard, J. B.; Frois, B.; Huet, M.; Leconte, P.; Ho, Phan Xuan

    1981-07-01

    We analyzed 251.5 and 401.4 MeV electron scattering data on 144,148,150,152Sm. The momentum transfer ranged from 0.6 to 2.5 fm-1. These isotopes span the transition region from the spherical 144Sm to the deformed 152Sm. Ground state charge distributions and lowest 2+ state transition charge densities were determined via a phase shift analysis for elastic scattering and distorted-wave Born approximation calculations for inelastic scattering. Our analysis used charge densities described as a sum of spherical Bessel functions over a radius interval from zero to a cutoff of R, with densities zero at larger radii. The fitting for the ground and 2+ states included constraints in the form of measured Barrett moments from muonic experiments and measured B(E2) transition rates from muonic and other experiments. Error bands were determined for the densities including statistical and normalization uncertainties, and model dependent uncertainties associated with contributions from higher terms in the spherical Bessel function form. We find that as neutrons are added from isotope to isotope, the charge is displaced from the region of 4.0 fm to the region of 7.5 fm. The rms radii of 144,148,150,152Sm were deduced with uncertainties of about 0.006 to 0.009 fm. [NUCLEAR REACTIONS 144,148,150,152Sm(e,e') analysis. Determination of charge and transition densities via Fourier-Bessel analysis.

  19. Method of measuring a profile of the density of charged particles in a particle beam

    DOEpatents

    Hyman, L.G.; Jankowski, D.J.

    1975-10-01

    A profile of the relative density of charged particles in a beam is obtained by disposing a number of rods parallel to each other in a plane perpendicular to the beam and shadowing the beam. A second number of rods is disposed perpendicular to the first rods in a plane perpendicular to the beam and also shadowing the beam. Irradiation of the rods by the beam of charged particles creates radioactive isotopes in a quantity proportional to the number of charged particles incident upon the rods. Measurement of the radioactivity of each of the rods provides a measure of the quantity of radioactive material generated thereby and, together with the location of the rods, provides information sufficient to identify a profile of the density of charged particles in the beam.

  20. Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

    NASA Astrophysics Data System (ADS)

    Ghasemi, S. Alireza; Hofstetter, Albert; Saha, Santanu; Goedecker, Stefan

    2015-07-01

    Based on an analysis of the short-range chemical environment of each atom in a system, standard machine-learning-based approaches to the construction of interatomic potentials aim at determining directly the central quantity, which is the total energy. This prevents, for instance, an accurate description of the energetics of systems in which long-range charge transfer or ionization is important. We propose therefore not to target directly with machine-learning methods the total energy but an intermediate physical quantity, namely, the charge density, which then in turn allows us to determine the total energy. By allowing the electronic charge to distribute itself in an optimal way over the system, we can describe not only neutral but also ionized systems with unprecedented accuracy. We demonstrate the power of our approach for both neutral and ionized NaCl clusters where charge redistribution plays a decisive role for the energetics. We are able to obtain chemical accuracy, i.e., errors of less than a millihartree per atom compared to the reference density functional results for a huge data set of configurations with large structural variety. The introduction of physically motivated quantities which are determined by the short-range atomic environment via a neural network also leads to an increased stability of the machine-learning process and transferability of the potential.

  1. Dust charge fluctuation instability in a dusty plasma with equilibrium density and magnetic field inhomogeneities

    SciTech Connect

    Salimullah, M.; Shah, H. A.; Murtaza, G.

    2007-11-15

    Dust charge fluctuation instability in a dusty plasma in the presence of equilibrium density and external/ambient static magnetic field inhomogeneities has been examined in detail. The plasma ions acquire a uniform drift speed due to the equilibrium magnetic field gradient. For strongly magnetized electrons and ions, the dust charge fluctuation effect is contributed dominantly by ion dynamics. This results in an instability when the ion drift speed exceeds the perpendicular phase velocity of the waves under consideration.

  2. Suppression of Three-Dimensional Charge Density Wave Ordering via Thickness Control

    NASA Astrophysics Data System (ADS)

    Kim, Gideok; Neumann, Michael; Kim, Minu; Le, Manh Duc; Kang, Tae Dong; Noh, Tae Won

    2015-11-01

    Barium bismuth oxide (BaBiO3 ) is the end member of two families of high-Tc superconductors, i.e., BaPb1 -xBix O3 and Ba1 -xKx BiO3 . The undoped parent compound is an insulator, exhibiting a charge density wave that is strongly linked to a static breathing distortion in the oxygen sublattice of the perovskite structure. We report a comprehensive spectroscopic and x-ray diffraction study of BaBiO3 thin films, showing that the minimum film thickness required to stabilize the breathing distortion and charge density wave is ≈11 unit cells, and that both phenomena are suppressed in thinner films. Our results constitute the first experimental observation of charge density wave suppression in bismuthate compounds without intentionally introducing dopants.

  3. Elastic anomalies at the charge density wave transition in TbTe3

    NASA Astrophysics Data System (ADS)

    Saint-Paul, M.; Guttin, C.; Lejay, P.; Remenyi, G.; Leynaud, O.; Monceau, P.

    2016-05-01

    The set of elastic constants of the charge density wave (CDW) rare earth tritelluride TbTe3 has been measured at 15 MHz in the temperature range 300-360 K. Large anomalies in the velocity and ultrasonic attenuation of the longitudinal C11 and C33 modes are observed at the charge density wave phase transition TCDW=333 K. Anisotropic stress dependence ∂TCDW / ∂σ is found, the components ∂TCDW / ∂σ11 and ∂TCDW / ∂σ33 in the (a,c) plane are one order of magnitude larger than the component ∂TCDW / ∂σ22 perpendicular to it. The Landau theory has been used to explain the experimental data. Critical behaviour near the charge density wave phase transition is described in terms of a phenomenological dynamic scaling theory.

  4. Long-range order and pinning of charge-density waves in competition with superconductivity

    NASA Astrophysics Data System (ADS)

    Caplan, Yosef; Wachtel, Gideon; Orgad, Dror

    2015-12-01

    Recent experiments show that charge-density-wave correlations are prevalent in underdoped cuprate superconductors. The correlations are short ranged at weak magnetic fields but their intensity and spatial extent increase rapidly at low temperatures beyond a crossover field. Here we consider the possibility of long-range charge-density-wave order in a model of a layered system where such order competes with superconductivity. We show that in the clean limit, low-temperature long-range order is stabilized by arbitrarily weak magnetic fields. This apparent discrepancy with the experiments is resolved by the presence of disorder. Like the field, disorder nucleates halos of charge-density wave, but unlike the former it also disrupts interhalo coherence, leading to a correlation length that is always finite. Our results are compatible with various experimental trends, including the onset of longer range correlations induced by interlayer coupling above a characteristic field scale.

  5. Trapped charge densities in Al2O3-based silicon surface passivation layers

    NASA Astrophysics Data System (ADS)

    Jordan, Paul M.; Simon, Daniel K.; Mikolajick, Thomas; Dirnstorfer, Ingo

    2016-06-01

    In Al2O3-based passivation layers, the formation of fixed charges and trap sites can be strongly influenced by small modifications in the stack layout. Fixed and trapped charge densities are characterized with capacitance voltage profiling and trap spectroscopy by charge injection and sensing, respectively. Al2O3 layers are grown by atomic layer deposition with very thin (˜1 nm) SiO2 or HfO2 interlayers or interface layers. In SiO2/Al2O3 and HfO2/Al2O3 stacks, both fixed charges and trap sites are reduced by at least a factor of 5 compared with the value measured in pure Al2O3. In Al2O3/SiO2/Al2O3 or Al2O3/HfO2/Al2O3 stacks, very high total charge densities of up to 9 × 1012 cm-2 are achieved. These charge densities are described as functions of electrical stress voltage, time, and the Al2O3 layer thickness between silicon and the HfO2 or the SiO2 interlayer. Despite the strong variation of trap sites, all stacks reach very good effective carrier lifetimes of up to 8 and 20 ms on p- and n-type silicon substrates, respectively. Controlling the trap sites in Al2O3 layers opens the possibility to engineer the field-effect passivation in the solar cells.

  6. Correlation between the extent of catalytic activity and charge density of montmorillonites.

    PubMed

    Ertem, Gözen; Steudel, Annett; Emmerich, Katja; Lagaly, Gerhard; Schuhmann, Rainer

    2010-09-01

    The clay mineral montmorillonite is a member of the phyllosilicate group of minerals, which has been detected on martian soil. Montmorillonite catalyzes the condensation of activated monomers to form RNA-like oligomers. Extent of catalysis, that is, the yield of oligomers, and the length of the longest oligomer formed in these reactions widely varies with the source of montmorillonite (i.e., the locality where the mineral is mined). This study was undertaken to establish whether there exists a correlation between the extent of catalytic property and the charge density of montmorillonites. Charge density was determined by saturating the montmorillonites with alkyl ammonium cations that contained increasing lengths of alkyl chains, [CH₃-(CH₂)(n)-NH₃](+), where n = 3-16 and 18, and then measuring d(₀₀₁), interlayer spacing of the resulting montmorillonite-alkyl ammonium-montmorillonite complex by X-ray diffractometry (XRD). Results demonstrate that catalytic activity of montmorillonites with lower charge density is superior to that of higher charge density montmorillonite. They produce longer oligomers that contain 9 to 10 monomer units, while montmorillonite with high charge density catalyzes the formation of oligomers that contain only 4 monomer units. The charge density of montmorillonites can also be calculated from the chemical composition if elemental analysis data of the pure mineral are available. In the next mission to Mars, CheMin (Chemistry and Mineralogy), a combined X-ray diffraction/X-ray fluorescence instrument, will provide information on the mineralogical and elemental analysis of the samples. Possible significance of these results for planning the future missions to Mars for the search of organic compounds and extinct or extant life is discussed. PMID:20854214

  7. Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations.

    PubMed

    Laktionov, Andrey; Chemineau-Chalaye, Emilie; Wesolowski, Tomasz A

    2016-08-21

    Besides molecular electron densities obtained within the Born-Oppenheimer approximation (ρB(r)) to represent the environment, the ensemble averaged density (〈ρB〉(r)) is also admissible in frozen-density embedding theory (FDET) [Wesolowski, Phys. Rev. A, 2008, 77, 11444]. This makes it possible to introduce an approximation in the evaluation of the solvent effect on quantum mechanical observables consisting of replacing the ensemble averaged observable by the observable evaluated at ensemble averaged ρB(r). This approximation is shown to affect negligibly the solvatochromic shift in the absorption of hydrated acetone. The proposed model provides a continuum type of representation of the solvent, which reflects nevertheless its local structure, and it is to be applied as a post-simulation analysis tool in atomistic level simulations. PMID:26984532

  8. Spatially separated charge densities of electrons and holes in organic-inorganic halide perovskites

    SciTech Connect

    Li, Dan; Liang, Chunjun E-mail: zhqhe@bjtu.edu.cn; Zhang, Huimin; You, Fangtian; He, Zhiqun E-mail: zhqhe@bjtu.edu.cn; Zhang, Chunxiu

    2015-02-21

    Solution-processable methylammonium lead trihalide perovskites exhibit remarkable high-absorption and low-loss properties for solar energy conversion. Calculation from density functional theory indicates the presence of non-equivalent halogen atoms in the unit cell because of the specific orientation of the organic cation. Considering the 〈100〉 orientation as an example, I{sub 1}, one of the halogen atoms, differs from the other iodine atoms (I{sub 2} and I{sub 3}) in terms of its interaction with the organic cation. The valance-band-maximum (VBM) and conduction-band-minimum (CBM) states are derived mainly from 5p orbital of I{sub 1} atom and 6p orbital of Pb atom, respectively. The spatially separated charge densities of the electrons and holes justify the low recombination rate of the pure iodide perovskite. Chlorine substitution further strengthens the unique position of the I{sub 1} atom, leading to more localized charge density around the I{sub 1} atom and less charge density around the other atoms at the VBM state. The less overlap of charge densities between the VBM and CBM states explains the relatively lower carrier recombination rate of the iodine-chlorine mixed perovskite. Chlorine substitution significantly reduces the effective mass at a direction perpendicular to the Pb-Cl bond and organic axis, enhancing the carrier transport property of the mixed perovskite in this direction.

  9. Topology of the spin-polarized charge density in bcc and fcc iron.

    PubMed

    Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P

    2008-01-11

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe. PMID:18232817

  10. Topology of the Spin-Polarized Charge Density in bcc and fcc Iron

    NASA Astrophysics Data System (ADS)

    Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.

    2008-01-01

    We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.

  11. Density decrease in vanadium-base alloys irradiated in the dynamic helium charging experiment

    SciTech Connect

    Chung, H.M.; Galvin, T.M.; Smith, D.L.

    1996-04-01

    Combined effects of dynamically charged helium and neutron damage on density decrease (swelling) of V-4Cr-4Ti, V-5Ti, V-3Ti-1Si, and V-8Cr-6Ti alloys have been determined after irradiation to 18-31 dpa at 425-600{degrees}C in the Dynamic helium Charging Experiment (DHCE). To ensure better accuracy in density measurement, broken pieces of tensile specimens {approx} 10 times heavier than a transmission electron microscopy (TEM) disk were used. Density increases of the four alloys irradiated in the DHCE were <0.5%. This small change seems to be consistent with the negligible number density of microcavities characterized by TEM. Most of the dynamically produced helium atoms seem to have been trapped in the grain matrix without significant cavity nucleation or growth.

  12. Describing long-range charge-separation processes with subsystem density-functional theory

    SciTech Connect

    Solovyeva, Alisa; Neugebauer, Johannes; Pavanello, Michele

    2014-04-28

    Long-range charge-transfer processes in extended systems are difficult to describe with quantum chemical methods. In particular, cost-effective (non-hybrid) approximations within time-dependent density functional theory (DFT) are not applicable unless special precautions are taken. Here, we show that the efficient subsystem DFT can be employed as a constrained DFT variant to describe the energetics of long-range charge-separation processes. A formal analysis of the energy components in subsystem DFT for such excitation energies is presented, which demonstrates that both the distance dependence and the long-range limit are correctly described. In addition, electronic couplings for these processes as needed for rate constants in Marcus theory can be obtained from this method. It is shown that the electronic structure of charge-separated states constructed by a positively charged subsystem interacting with a negatively charged one is difficult to converge — charge leaking from the negative subsystem to the positive one can occur. This problem is related to the delocalization error in DFT and can be overcome with asymptotically correct exchange–correlation (XC) potentials or XC potentials including a sufficiently large amount of exact exchange. We also outline an approximate way to obtain charge-transfer couplings between locally excited and charge-separated states.

  13. Finite temperature fermion condensate, charge and current densities in a (2+1)-dimensional conical space

    NASA Astrophysics Data System (ADS)

    Bellucci, S.; Bezerra de Mello, E. R.; Bragança, E.; Saharian, A. A.

    2016-06-01

    We evaluate the fermion condensate and the expectation values of the charge and current densities for a massive fermionic field in (2+1)-dimensional conical spacetime with a magnetic flux located at the cone apex. The consideration is done for both irreducible representations of the Clifford algebra. The expectation values are decomposed into the vacuum expectation values and contributions coming from particles and antiparticles. All these contributions are periodic functions of the magnetic flux with the period equal to the flux quantum. Related to the non-invariance of the model under the parity and time-reversal transformations, the fermion condensate and the charge density have indefinite parity with respect to the change of the signs of the magnetic flux and chemical potential. The expectation value of the radial current density vanishes. The azimuthal current density is the same for both the irreducible representations of the Clifford algebra. It is an odd function of the magnetic flux and an even function of the chemical potential. The behavior of the expectation values in various asymptotic regions of the parameters are discussed in detail. In particular, we show that for points near the cone apex the vacuum parts dominate. For a massless field with zero chemical potential the fermion condensate and charge density vanish. Simple expressions are derived for the part in the total charge induced by the planar angle deficit and magnetic flux. Combining the results for separate irreducible representations, we also consider the fermion condensate, charge and current densities in parity and time-reversal symmetric models. Possible applications to graphitic nanocones are discussed.

  14. Directly mapping the surface charge density of lipid bilayers under physiological conditions

    NASA Astrophysics Data System (ADS)

    Fuhs, Thomas; Klausen, Lasse Hyldgaard; Besenbacher, Flemming; Dong, Mingdong

    2015-03-01

    The surface charge density of lipid bilayers governs the cellular uptake of charged particles and guides cell-cell and cell-surface interactions. Direct probing of the potential requires sub nanometer distances as the electrostatic potential is screened by high physiological salt concentrations. This prevented direct measurement of the SCD under physiological conditions. In this study we investigate supported bilayers of lipid mixtures that form domains of distinct surface charges, submerged in 150mM NaCl. We use a scanning ion-conductance microscope (SICM) setup to measure the ionic current through a nanopipette as the pipette is scanned several nanometers above the sample. The charged headgroups of the lipids attract counter ions leading to a charge dependent enhancement of the ion concentration near the surface. This creates a measurable change of conductivity in the vicinity of the surface. As the dependency of the current on the SCD and pipette potential is non-trivial we characterized it using numerical solutions to Poisson and Nernst-Planck equations. Based on the simulation results we propose an imaging method. We confirm feasibility of the proposed method by experimentally mapping the local surface charge density of phase separated lipid bilayers.

  15. Multiple powder diffraction data for an accurate charge density study using synchrotron radiation x-ray

    NASA Astrophysics Data System (ADS)

    Kasai, Hidetaka; Nishibori, Eiji

    2016-04-01

    In recent years multiple synchrotron radiation (SR) powder x-ray diffraction profiles have been successfully applied to advanced structural studies such as an accurate charge density study and a structure determination from powder diffraction. The results have been presented with several examples. Abilities and future prospects have been discussed using state of the art powder diffraction data.

  16. Pressure-induced superconducting phase in the charge-density-wave compound terbium tritelluride.

    PubMed

    Hamlin, J J; Zocco, D A; Sayles, T A; Maple, M B; Chu, J-H; Fisher, I R

    2009-05-01

    A series of high-pressure electrical resistivity measurements on single crystals of TbTe3 reveal a complex phase diagram involving the interplay of superconducting, antiferromagnetic and charge-density-wave order. The onset of superconductivity reaches a maximum of almost 4 K (onset) near approximately 12.4 GPa. PMID:19518815

  17. Tuning nucleation density of metal island with charge doping of graphene substrate

    SciTech Connect

    Ming, Wenmei; Liu, Feng

    2014-08-18

    We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in Fe-deposition on graphene substrate as an example. It was found that hole-doping can noticeably increase both Fe-adatom diffusion barrier and Fe inter-adatom repulsion energy occurring at intermediate separation, whereas electron-doping can decrease Fe-adatom diffusion barrier but only slightly modify inter-adatom repulsion energy. Further kinetic Monte Carlo simulation showed that the nucleation island number density can be increased up to six times larger under hole-doping and can be decreased down to ten times smaller under electron doping than that without doping. Our findings indicate a route to tailor the growth morphology of magnetic metal nanostructure for spintronics and plasmonic applications via surface charge doping.

  18. Surface charge density on silica in alkali and alkaline earth chloride electrolyte solutions

    NASA Astrophysics Data System (ADS)

    Dove, Patricia M.; Craven, Colin M.

    2005-11-01

    The surface charge density of colloidal SiO 2 (Aerosil 380) was measured in alkali chloride (0.067 and 0.20 M LiCl, NaCl, and KCl) and alkaline earth chloride (0.067 M MgCl 2, CaCl 2, SrCl 2, BaCl 2) solutions. Measurements were conducted at 25°C by potentiometric titrations using the constant ionic medium method in a CO 2-free system. The experimental design measured surface charge for solutions with constant ionic strength as well as constant cation concentration. Alkali chloride solutions promote negative surface charge density in the order LiCl < NaCl < KCl to give the "regular" lyotropic behavior previously reported. In contrast, the alkaline earth chloride solutions exhibit a reversed lyotropic trend with increasing crystallographic radius where increasing negative charge is promoted in the order BaCl 2 < SrCl 2 < CaCl 2 < MgCl 2. The origin of the opposing affinity trends is probed by testing the hypothesis that this reversal is rooted in the differing solvent structuring characteristics of the IA and IIA cations at the silica-water interface. This idea arises from earlier postulations that solvent structuring effects increase entropy through solvent disordering and these gains must be much greater than the small, positive enthalpy associated with electrostatic interactions. By correlating measured charge density with a proxy for the solvent-structuring ability of cations, this study shows that silica surface charge density is maximized by those electrolytes that have the strongest effects on solvent structuring. We suggest that for a given solid material, solvation entropy has a role in determining the ionic specificity of electrostatic interactions and reiterate the idea that the concept of lyotropy is rooted in the solvent-structuring ability of cations at the interface.

  19. Spatial variation of charge carrier density in graphene under a large bias current

    NASA Astrophysics Data System (ADS)

    Pan, Jie; Zhang, Haijing; Zheng, Yuan; Zhang, Bing; Zhang, Ting; Sheng, Ping

    2016-03-01

    By carrying out the Hall measurements under a large bias current, we have directly observed the spatial variation of the carrier density in graphene. This carrier density variation is found to depend on the bias direction; hence it cannot be caused by the heating effect, which should be independent of the bias current direction. A simple back-gate tuning model, involving a self-consistent calculation on longitudinal transport coupled with carrier density variation, is shown to explain the experimental results very well. Various implications of this phenomenon, including the shift of charge neutrality point under a large bias, are investigated and discussed.

  20. Incommensurate charge density fluctuations in underdoped YBCO detected by resonant x-ray scattering

    NASA Astrophysics Data System (ADS)

    Ghiringhelli, Giacomo

    2013-03-01

    A key issue in high Tc superconductivity is the short and mid range ordering of spin and charge degrees of freedom when doping disrupts the long range antiferromagnetic order of parent compounds. Cu sites are the main, although not the only, actors in the play. Inelastic and elastic scattering of x rays, when performed at the Cu L3 absorption resonance, can be used to map the spin and charge excitation spectra and, simultaneously, to unveil the presence of spatial modulations in the charge or spin densities. We have used angle-resolved resonant inelastic soft x-ray scattering (RIXS) and resonant elastic soft x-ray scattering (REXS) to identify two-dimensional charge fluctuations with an incommensurate periodicity of ~ 3 . 2 lattice units in the copper oxide planes of the superconductors (Y,Nd)Ba2Cu3O6+x with hole concentrations 0 . 09 < p < 0 . 13 per planar Cu ion [G. Ghiringhelli et al, Science 337, 821 (2012)]. The intensity and correlation length of the fluctuation signal increase strongly upon cooling down to the superconducting transition temperature, Tc; further cooling below Tc abruptly reverses the divergence of the charge correlations. In combination with prior observations of a large gap in the spin excitation spectrum, these data indicate an incipient charge-density-wave instability that competes with superconductivity. Further measurements on an Ortho III sample have confirmed that the charge fluctuations are independent of the chain ordering [A. J. Achkar et al, Phys. Rev. Lett. 109, 167001 (2012)]. Put into perspective, these results show that often elastic and inelastic x-ray scattering experiments should be ideally performed jointly, to explore with the greatest sensitivity charge and spin fluctuations [L. Braicovich et al, Phys. Rev. Lett. 104, 077002, (2010)].

  1. Chemical bonding in view of electron charge density and kinetic energy density descriptors.

    PubMed

    Jacobsen, Heiko

    2009-05-01

    Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is reinvestigated. It is shown that within the framework of QTAIM, the question as to whether for a given molecule two atoms are bonded or not is only meaningful in the context of a well-defined reference geometry. The localized-orbital-locator (LOL) is applied to map out patterns in covalent bonding interaction, and produces results that are consistent for a variety of reference geometries. Furthermore, LOL interpretations are in accord with NBO/NRT, and assist in an interpretation in terms of covalent bonding. PMID:19090572

  2. Investigation of surface charge density on solid-liquid interfaces by modulating the electrical double layer.

    PubMed

    Moon, Jong Kyun; Song, Myung Won; Pak, Hyuk Kyu

    2015-05-20

    A solid surface in contact with water or aqueous solution usually carries specific electric charges. These surface charges attract counter ions from the liquid side. Since the geometry of opposite charge distribution parallel to the solid-liquid interface is similar to that of a capacitor, it is called an electrical double layer capacitor (EDLC). Therefore, there is an electrical potential difference across an EDLC in equilibrium. When a liquid bridge is formed between two conducting plates, the system behaves as two serially connected EDLCs. In this work, we propose a new method for investigating the surface charge density on solid-liquid interfaces. By mechanically modulating the electrical double layers and simultaneously applying a dc bias voltage across the plates, an ac electric current can be generated. By measuring the voltage drop across a load resistor as a function of bias voltage, we can study the surface charge density on solid-liquid interfaces. Our experimental results agree very well with the simple equivalent electrical circuit model proposed here. Furthermore, using this method, one can determine the polarity of the adsorbed state on the solid surface depending on the material used. We expect this method to aid in the study of electrical phenomena on solid-liquid interfaces. PMID:25923410

  3. Phase transitions and charge ordering in a square spin ice model with conserved monopole density

    NASA Astrophysics Data System (ADS)

    Xie, Yunlong; Zhou, Xiaohui; Liu, Jun-Ming

    2015-03-01

    Artificial spin ices represent a class of highly interested frustrated magnetic systems under intensive investigations for fascinating ground states and thermodynamics/dynamics of spin excitations in recent years. As one of these issues, magnetic charge ordering and the corresponding phase transitions in the two-dimensional system are emerging topics in condensed matter physics. In this work, we investigate all the monopole-ordered phases of the square spin ice model using the conserved monopole density algorithm. In low monopole density (ρ ~ 0), the Coulomb potential determines the monopoles' dynamics. We test the Coulomb's law in a two-dimension lattice and justify the monopole dimerization which is quite different from the three-dimensional pyrochlore spin ice. These monopole dimers are charge neutral, and the interactions between them have also been investigated using our algorithm. In the cases of high monopole density (ρ ~ 1), the system is similar to the dipolar kagome spin ice model, and our simulation results show that there exists an intermediate phase between the paramagnetic phase and the ordered magnetic phase. Such intermediate phase can be distinguished by the order of magnetic charges. In a cooling process, the system undergoes a two-stage magnetic phase transition before freezing to the long range magnetic ordered phase via a staggered charge ordering. Furthermore, a liquefaction process of monopole dimers can be justified upon the increasing effective internal pressure in the isothermal condition.

  4. Charge transport properties of CN-substituted furan based organic semiconductor: A density functional study

    NASA Astrophysics Data System (ADS)

    Sahoo, Smruti Ranjan; Sahu, Sridhar; Sharma, Sagar

    2016-05-01

    We report a density functional study for charge transport properties of substituted furan molecule. Reorganization energy(λ), charge transfer integral(t) and mobility(μ) have been studied along with their structural properties within the framework of dimmer model. We found the electron withdrawing -CN groups decrease the reorganization energy and band gap of the conjugated molecules, resulting in more electron injection across the barrier and hence assigning n-type characteristics to the system. Furthermore, substitution of -CN group is also found to enhance the electron mobility of oligomer as compared to monomer unit and the bare furan molecule.

  5. Modification of generalized vector form factors and transverse charge densities of the nucleon in nuclear matter

    NASA Astrophysics Data System (ADS)

    Jung, Ju-Hyun; Yakhshiev, Ulugbek; Kim, Hyun-Chul

    2016-03-01

    We investigate the medium modification of the generalized vector form factors of the nucleon, which include the electromagnetic and energy-momentum tensor form factors, based on an in-medium modified π -ρ -ω soliton model. We find that the vector form factors of the nucleon in nuclear matter fall off faster than those in free space, which implies that the charge radii of the nucleon become larger in nuclear medium than in free space. We also compute the corresponding transverse charge densities of the nucleon in nuclear matter, which clearly reveal the increasing of the nucleon size in nuclear medium.

  6. Photophysical properties of charge transfer pairs encapsulated inside macrocycle cage: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Bandyopadhyay, Arkamita; Pati, Swapan K.

    2015-03-01

    Density functional theory calculations have been performed on three charge transfer donor-acceptor (D-A) molecular pairs, i.e. naphthalene-diamine (Naph) and tetrathiafulvalene (TTF) molecules as electron donors and benzene-diimide (Diimide) and tetracyanoquinodimethane (TCNQ) as electron acceptors. Structural, charge transfer and optical properties of the systems have been studied. The D-A pairs then has been considered inside a macrocycle (cucurbit[8]uril) cavity and Naph-Diimide and TTF-Diimide pairs have been shown to exhibit changes in their structures and orientations, TTF-TCNQ pair does not show any significant structural change. Our work suggests that these changes in structures or orientations are result of electronic repulsion between the keto group oxygen atoms and it can lead to tuning of charge transfer and optical properties of the systems.

  7. Emittance growth from charge density changes in high-current beams

    SciTech Connect

    Wangler, T.P.; Crandall, K.R.; Mills, R.S.

    1986-01-21

    We use the relation between field energy and rms emittance, together with the property of charge-density homogenization for intense nonuniform beams in linear focusing systems, to derive equations for emittance growth and minimum final emittance. We discuss three problems in which this charge redistribution mechnism is isolated: the 1-D continuous sheet beam, the 2-D continuous round beam, and the 3-D spherical bunch. For each of the three problems, we identify and compare scaling parameters tha determine the emittance growth and minimum final emittance as a function of beam current, emittance, and external focusing strength. Numerical simulations are used to test the equations, to show that the charge redistribution mechanism results in very rapid emittance growth, and to study the detailed time evolution of the beams.

  8. Wavelike charge density fluctuations and van der Waals interactions at the nanoscale.

    PubMed

    Ambrosetti, Alberto; Ferri, Nicola; DiStasio, Robert A; Tkatchenko, Alexandre

    2016-03-11

    Recent experiments on noncovalent interactions at the nanoscale have challenged the basic assumptions of commonly used particle- or fragment-based models for describing van der Waals (vdW) or dispersion forces. We demonstrate that a qualitatively correct description of the vdW interactions between polarizable nanostructures over a wide range of finite distances can only be attained by accounting for the wavelike nature of charge density fluctuations. By considering a diverse set of materials and biological systems with markedly different dimensionalities, topologies, and polarizabilities, we find a visible enhancement in the nonlocality of the charge density response in the range of 10 to 20 nanometers. These collective wavelike fluctuations are responsible for the emergence of nontrivial modifications of the power laws that govern noncovalent interactions at the nanoscale. PMID:26965622

  9. Comparison study of the charge density distribution induced by heavy ions and pulsed lasers in silicon

    NASA Astrophysics Data System (ADS)

    Tian, Kai; Cao, Zhou; Xue, Yu-Xiong; Yang, Shi-Yu

    2010-01-01

    Heavy ions and pulsed lasers are important means to simulate the ionization damage effects on semiconductor materials. The analytic solution of high-energy heavy ion energy loss in silicon has been obtained using the Bethe-Bloch formula and the Kobetich-Katz theory, and some ionization damage parameters of Fe ions in silicon, such as the track structure and ionized charge density distribution, have been calculated and analyzed according to the theoretical calculation results. Using the Gaussian function and Beer's law, the parameters of the track structure and charge density distribution induced by a pulsed laser in silicon have also been calculated and compared with those of Fe ions in silicon, which provides a theoretical basis for ionization damage effect modeling.

  10. Collective modes in charge-density waves and long-range Coulomb interactions

    NASA Astrophysics Data System (ADS)

    Virosztek, Attila; Maki, Kazumi

    1993-07-01

    We study theoretically the collective modes in charge-density waves in the presence of long-range Coulomb interaction. We find that earlier works by Takada and his collaborators are inadequate since they introduced inconsistent approximations in evaluating a variety of correlation functions. The amplitude mode is unaffected by the Coulomb interaction, while the phase mode splits into the phason with linear dispersion (i.e., acoustic mode) and the optical mode with an energy gap in the presence of the Coulomb interaction. In particular, we establish the temperature dependence of the phason velocity vφ. A comparison with recent neutron-scattering data on the phason velocity in the charge-density wave of a single crystal of blue bronze K0.3MoO3 indicates that mean-field theory which includes the long-range Coulomb interaction gives an excellent description of the observed phason velocity.

  11. Modulating the fixed charge density in silicon nitride films while monitoring the surface recombination velocity by photoluminescence imaging

    NASA Astrophysics Data System (ADS)

    Bazilchuk, Molly; Haug, Halvard; Marstein, Erik Stensrud

    2015-04-01

    Several important semiconductor devices such as solar cells and photodetectors may be fabricated based on surface inversion layer junctions induced by fixed charge in a dielectric layer. Inversion layer junctions can easily be fabricated by depositing layers with a high density of fixed charge on a semiconducting substrate. Increasing the fixed charge improves such devices; for instance, the efficiency of a solar cell can be substantially increased by reducing the surface recombination velocity, which is a function of the fixed charge density. Methods for increasing the charge density are therefore of interest. In this work, the fixed charge density in silicon nitride layers deposited by plasma enhanced chemical vapor deposition is increased to very high values above 1 × 1013 cm-2 after the application of an external voltage to a gate electrode. The effect of the fixed charge density on the surface recombination velocity was experimentally observed using the combination of capacitance-voltage characterization and photoluminescence imaging, showing a significant reduction in the surface recombination velocity for increasing charge density. The surface recombination velocity vs. charge density data was analyzed using a numerical device model, which indicated the presence of a sub-surface damage region formed during deposition of the layers. Finally, we have demonstrated that the aluminum electrodes used for charge injection may be chemically removed in phosphoric acid without loss of the underlying charge. The injected charge was shown to be stable for a prolonged time period, leading us to propose charge injection in silicon nitride films by application of soaking voltage as a viable method for fabricating inversion layer devices.

  12. Enhancement of superconductivity at the onset of charge-density-wave order in a metal

    NASA Astrophysics Data System (ADS)

    Wang, Yuxuan; Chubukov, Andrey V.

    2015-09-01

    We analyze superconductivity in the cuprates near the onset of an incommensurate charge-density-wave (CDW) order with momentum Q =(Q ,0 )/(0 ,Q ) , as observed in experiments. We first consider a semiphenomenological charge-fermion model in which hot fermions, separated by Q , attract each other by exchanging soft CDW fluctuations. We find that in a quantum-critical region near the CDW transition, Tc=A g¯c , where g¯c is charge-fermion coupling and A is the prefactor, which we explicitly compute. We then consider the particular microscopic scenario in which the CDW order parameter emerges as a composite field made of primary spin-density-wave fields. We show that charge-fermion coupling g¯c is of the order of spin-fermion coupling g¯s. As a consequence, superconducting Tc is substantially enhanced near the onset of CDW order. Finally, we analyze the effect of an external magnetic field H . We show that, as H increases, the optimal Tc decreases and the superconducting dome becomes progressively more confined to the CDW quantum-critical point. These results are consistent with experiments.

  13. Correlation of scanning-tunneling-microscope image profiles and charge-density-wave amplitudes

    NASA Astrophysics Data System (ADS)

    Giambattista, B.; Johnson, A.; McNairy, W. W.; Slough, C. G.; Coleman, R. V.

    1988-08-01

    Scanning-tunneling-microscope (STM) studies of 4Hb-TaS2 and 4Hb-TaSe2 at 4.2 K show systematic correlation between the charge-density-wave (CDW) amplitude and the STM deflection. The 4Hb phases have both weak and strong CDW's in the trigonal prismatic and octahedral sandwiches, respectively. Scans on opposite faces of the same cleave allow a comparison of the STM response to the two types of CDW.

  14. Effect of high magnetic fields on the charge density wave properties of KMo 6O 17

    NASA Astrophysics Data System (ADS)

    Rötger, A.; Dumas, J.; Marcus, J.; Schlenker, C.; Ulmet, J. P.; Audouard, A.; Askenazy, S.

    1992-03-01

    The electrical resistivity of the purple bronze KMo 6O 17 has been studied between 2 and 88 K with pulsed magnetic fields up to 35 T. Several anomalies are found on the curves Δρ/ρ(B) at different temperatures. The low field results are compared with previous measurements of susceptibility and magnetization. A phase diagram which may show a field displaced charge density wave instability and field induced transitions is proposed.

  15. Current vs Charge Density Contributions to Nonlinear X-ray Spectroscopy.

    PubMed

    Rouxel, Jérémy R; Kowalewski, Markus; Mukamel, Shaul

    2016-08-01

    Stimulated (coherent) and spontaneous (incoherent) nonlinear X-ray signals are expressed using a spatially nonlocal response tensor which directly connects them to the time evolving current j and charge σ densities rather than to electric and magnetic multipoles. The relative contributions of the σA(2) and j · A minimal coupling terms, where A is the vector potential, are demonstrated. The two dominate off-resonant and resonant scattering, respectively, and make comparable contributions at near resonant detunings. PMID:27347786

  16. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study.

    PubMed

    Rajalakshmi, Gnanasekaran; Hathwar, Venkatesha R; Kumaradhas, Poomani

    2014-06-01

    An experimental charge-density analysis of pyrazinamide (a first line antitubercular drug) was performed using high-resolution X-ray diffraction data [(sin θ/λ)max = 1.1 Å(-1)] measured at 100 (2) K. The structure was solved by direct methods using SHELXS97 and refined by SHELXL97. The total electron density of the pyrazinamide molecule was modeled using the Hansen-Coppens multipole formalism implemented in the XD software. The topological properties of electron density determined from the experiment were compared with the theoretical results obtained from CRYSTAL09 at the B3LYP/6-31G** level of theory. The crystal structure was stabilized by N-H...N and N-H...O hydrogen bonds, in which the N3-H3B...N1 and N3-H3A...O1 interactions form two types of dimers in the crystal. Hirshfeld surface analysis was carried out to analyze the intermolecular interactions. The fingerprint plot reveals that the N...H and O...H hydrogen-bonding interactions contribute 26.1 and 18.4%, respectively, of the total Hirshfeld surface. The lattice energy of the molecule was calculated using density functional theory (B3LYP) methods with the 6-31G** basis set. The molecular electrostatic potential of the pyrazinamide molecule exhibits extended electronegative regions around O1, N1 and N2. The existence of a negative electrostatic potential (ESP) region just above the upper and lower surfaces of the pyrazine ring confirm the π-electron cloud. PMID:24892603

  17. New Density Estimation Methods for Charged Particle Beams With Applications to Microbunching Instability

    SciTech Connect

    Balsa Terzic, Gabriele Bassi

    2011-07-01

    In this paper we discuss representations of charge particle densities in particle-in-cell (PIC) simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2d code of Bassi, designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform (TFCT); and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into Bassi's CSR code, and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

  18. Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density.

    PubMed

    He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

    2015-02-01

    Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m(-2), which is 2.6 times as much as that of the pure polydimethylsiloxane film. PMID:25526319

  19. Chiral Charge Density Wave and Superconductivity in CuxTiSe2 Single Crystals

    NASA Astrophysics Data System (ADS)

    Karapetrov, Goran; Husanikova, P.; Cambel, V.; Szabó, P.; Samuely, P.; Fedor, J.; Iavarone, M.

    2015-03-01

    We investigate atomic scale scanning tunneling microscopy and spectroscopy in CuxTiSe2 single crystals at low temperatures. We map the CDW and superconducting phase diagram as a function of copper doping. STM measurements reveal coexistence of chiral charge density wave and superconductivity. In case of optimally doped and overdoped cases we find that the amplitude of charge density wave modulation is strongly suppressed with respect to strongly underdoped case (x < 0 . 06) with the chiral domain size remaining approximately the same. Superconductivity exhibits BCS character at variety of dopings with 2 Δ / kTc ~ 3 . 6 ÷ 3 . 7 indicating an intermediate coupling strength. Application of the external magnetic field introduces the Abrikosov vortex lattice that is weakly pinned. The size of the vortex core extracted from vortex images corresponds to the one extracted from the magnetization measurements. Our results suggest that, if charge density wave quantum critical point exist, it should be well above the optimal copper concentration of x=0.08. This work is supported by the Army Research Office Grant #W911NF-14-1-0567.

  20. Expanding the Scope of Density Derived Electrostatic and Chemical Charge Partitioning to Thousands of Atoms.

    PubMed

    Lee, Louis P; Limas, Nidia Gabaldon; Cole, Daniel J; Payne, Mike C; Skylaris, Chris-Kriton; Manz, Thomas A

    2014-12-01

    The density derived electrostatic and chemical (DDEC/c3) method is implemented into the onetep program to compute net atomic charges (NACs), as well as higher-order atomic multipole moments, of molecules, dense solids, nanoclusters, liquids, and biomolecules using linear-scaling density functional theory (DFT) in a distributed memory parallel computing environment. For a >1000 atom model of the oxygenated myoglobin protein, the DDEC/c3 net charge of the adsorbed oxygen molecule is approximately -1e (in agreement with the Weiss model) using a dynamical mean field theory treatment of the iron atom, but much smaller in magnitude when using the generalized gradient approximation. For GaAs semiconducting nanorods, the system dipole moment using the DDEC/c3 NACs is about 5% higher in magnitude than the dipole computed directly from the quantum mechanical electron density distribution, and the DDEC/c3 NACs reproduce the electrostatic potential to within approximately 0.1 V on the nanorod's solvent-accessible surface. As examples of conducting materials, we study (i) a 55-atom Pt cluster with an adsorbed CO molecule and (ii) the dense solids Mo2C and Pd3V. Our results for solid Mo2C and Pd3V confirm the necessity of a constraint enforcing exponentially decaying electron density in the tails of buried atoms. PMID:26583221

  1. Applications of scanning tunneling microscopy to the study of charge density waves

    NASA Astrophysics Data System (ADS)

    Coleman, R. V.; Drake, B.; Giambattista, B.; Johnson, A.; Hansma, P. K.; McNairy, W. W.; Slough, G.

    1988-08-01

    Scanning tunneling microscopy (STM) studies of the surfaces of transition metal di- and tri-chalcogenides have been used to detect a variety of charge-density-wave (CDW) contributions to the surface charge modulation at 77 and 4.2K. In the 1T phases of TaSe2 and TaS2 strong charge maxima are observed which correspond to the √13 a0 × √13 a0 superlattice generated by the CDWs formed as standing waves from the conduction electrons. The charge-density contours located between the charge maxima show major contributions from the detailed arrangement of surface Se or S atom. The z-deflection observed from the total surface charge-density modulation in the 1T phases is extremely large in the range 1.0 to 2.5Å. The STM scans show the same general structure for the 1T phases at both 77 and 4.2K, but variations in the z-deflection suggest some temperature dependence of the CDW amplitude. The observations are consistent with band structure considerations and the large electron transfer associated with the CDWs. In 2H-TaSe2 at 77K and in 2H-NbSe2 at 4.2K the CDWs are much weaker than in the 1T phases and contribute only small deflections to the STM scans which are mainly dominated by the atomic modulation of the surface charge-density. The linear chain compound NbSe3 has two CDW transitions, one at 144K and one at 59K. The STM scans at 77K with only one CDW present and only 20% of the Fermi surface gapped show no detectable contribution to the surface charge modulation at the CDW wavelength. The z-deflection shows a large surface modulation and resolves the three chains per surface unit cell, but the STM pattern can be matched to the expected height and charge variations of the surface Se atoms. At 4.2K the two CDWs present in NbSe3 gap approximately 80% of the Fermi surface and a modulation at the CDW wavelength of ~ 4b0 along the chain axis can be analyzed in terms of the band structure and CDW formation. Initial STM scans have also been performed at 77K on the linear

  2. Long-range charge-density-wave proximity effect at cuprate/manganate interfaces.

    PubMed

    Frano, A; Blanco-Canosa, S; Schierle, E; Lu, Y; Wu, M; Bluschke, M; Minola, M; Christiani, G; Habermeier, H U; Logvenov, G; Wang, Y; van Aken, P A; Benckiser, E; Weschke, E; Le Tacon, M; Keimer, B

    2016-08-01

    The interplay between charge density waves (CDWs) and high-temperature superconductivity is currently under intense investigation. Experimental research on this issue is difficult because CDW formation in bulk copper oxides is strongly influenced by random disorder, and a long-range-ordered CDW state in high magnetic fields is difficult to access with spectroscopic and diffraction probes. Here we use resonant X-ray scattering in zero magnetic field to show that interfaces with the metallic ferromagnet La2/3Ca1/3MnO3 greatly enhance CDW formation in the optimally doped high-temperature superconductor YBa2Cu3O6+δ (δ ∼ 1), and that this effect persists over several tens of nanometres. The wavevector of the incommensurate CDW serves as an internal calibration standard of the charge carrier concentration, which allows us to rule out any significant influence of oxygen non-stoichiometry, and to attribute the observed phenomenon to a genuine electronic proximity effect. Long-range proximity effects induced by heterointerfaces thus offer a powerful method to stabilize the charge-density-wave state in the cuprates and, more generally, to manipulate the interplay between different collective phenomena in metal oxides. PMID:27322824

  3. Long-range charge-density-wave proximity effect at cuprate/manganate interfaces

    NASA Astrophysics Data System (ADS)

    Frano, A.; Blanco-Canosa, S.; Schierle, E.; Lu, Y.; Wu, M.; Bluschke, M.; Minola, M.; Christiani, G.; Habermeier, H. U.; Logvenov, G.; Wang, Y.; van Aken, P. A.; Benckiser, E.; Weschke, E.; Le Tacon, M.; Keimer, B.

    2016-08-01

    The interplay between charge density waves (CDWs) and high-temperature superconductivity is currently under intense investigation. Experimental research on this issue is difficult because CDW formation in bulk copper oxides is strongly influenced by random disorder, and a long-range-ordered CDW state in high magnetic fields is difficult to access with spectroscopic and diffraction probes. Here we use resonant X-ray scattering in zero magnetic field to show that interfaces with the metallic ferromagnet La2/3Ca1/3MnO3 greatly enhance CDW formation in the optimally doped high-temperature superconductor YBa2Cu3O6+δ (δ ~ 1), and that this effect persists over several tens of nanometres. The wavevector of the incommensurate CDW serves as an internal calibration standard of the charge carrier concentration, which allows us to rule out any significant influence of oxygen non-stoichiometry, and to attribute the observed phenomenon to a genuine electronic proximity effect. Long-range proximity effects induced by heterointerfaces thus offer a powerful method to stabilize the charge-density-wave state in the cuprates and, more generally, to manipulate the interplay between different collective phenomena in metal oxides.

  4. Surface vibrational structure of colloidal silica and its direct correlation with surface charge density.

    PubMed

    Lagström, Tove; Gmür, Tobias A; Quaroni, Luca; Goel, Alok; Brown, Matthew A

    2015-03-31

    We show that attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy can be used to determine the surface charge density (SCD) of colloidal silica nanoparticles (NPs) in aqueous solution. We identify the Si-O stretch vibrations of neutral surface bound silanol, ≡Si-OH, and of the deprotonated group, ≡Si-O(-). The position of the Si-(OH) stretch vibration is shown to directly correlate with the NPs SCD as determined by traditional potentiometric titrations, shifting to lower wavenumber (cm(-1)) with increasing density of ≡Si-O(-). The origin of this shift is discussed in terms of inductive effects that reduce the ionic character of the Si-(OH) bond after delocalization of the negative charge left on a terminal ≡Si-O(-) group across the atoms within ∼1 nm of the charged site. Using this new methodology, we quantitatively determine the SCD of 9, 14, and 25 nm diameter colloidal silica in varying concentrations of NaCl electrolyte at different bulk pH. This novel spectroscopic approach to investigate SCDs provides several opportunities for in situ coupling, for example, in microfluidic channels or with liquid microjets, and requires only very little sample—all potential advantages over a traditional potentiometric titration. PMID:25761506

  5. Growth dynamics, charge density, and structure of polyamide thin-film composite membranes

    NASA Astrophysics Data System (ADS)

    Matthews, Tamlin

    The main objectives of this dissertation are to characterize polyamide layers formed on polysulfone supports, without physical or chemical removal, so that it is close to its native form, which has been used in industrial reverse osmosis applications. Growth dynamics by diffuse reflectance spectroscopy was developed for the polymerization of polyamide on porous polysulfone supports using varying concentrations of m-phenylenediamine (MPD) in water of 0.1-- 100 g/L with a fixed concentration of trimesoyl chloride (TMC) in hexane of 1 g/L, and varying TMC concentrations of 0.1--10 g/L with a fixed MPD concentration of 20 g/L. A relationship was developed between diffuse reflectance and polyamide thickness. The diffuse reflectance data shows that ~50% of the polyamide thickness is produced in 2 g/L. All studied concentrations of TMC at a fixed 20 g/L MPD concentration produced a polyamide thickness of ≈120 nm. Polyamide thickness increases from ≈10 to 110 nm with increasing concentration of MPD at 1 g/L TMC. The roughness measured with AFM increases with increasing MPD concentration but decreases with increasing TMC concentration. At MPD concentrations <0.5 g/L, polyamide does not grow on top of the polysulfone. The charge density of polyamide layers arises from unpolymerized free amine and carboxylic groups contributing positive and negative charges, respectively. The negative charge groups from carboxylic acid were tagged with Ag+. Using the same concentration ranges as the growth dynamics study, the charge densities were characterized in the bulk by RBS and in the near-surface by XPS. With increasing concentration of MPD, the charge density in the near-surface region is constant and ≈0.3 M, due to constant surface contact with the carboxylic acid containing TMC monomer. The charge density decreases from 0.3 M to 0.1 M in the polyamide bulk with increasing MPD concentration. TMC showed a 30x increase in charge density from 0.02 to 0.61 g/L in the bulk polyamide

  6. Changes in Surface Charge Density of Blood Cells in Fatal Accidental Hypothermia.

    PubMed

    Szeremeta, Michał; Petelska, Aneta Dorota; Kotyńska, Joanna; Pepiński, Witold; Naumowicz, Monika; Figaszewski, Zbigniew Artur; Niemcunowicz-Janica, Anna

    2015-12-01

    The objective of this research was to evaluate postmortem changes concerning electric charge of human erythrocytes and thrombocytes in fatal accidental hypothermia. The surface charge density values were determined on the basis of the electrophoretic mobility measurements of the cells conducted at various pH values of electrolyte solution. The surface charge of erythrocyte membranes after fatal accidental hypothermia increased compared to the control group within whole range of experimental pH values. Moreover, a slight shift of the isoelectric point of erythrocyte membranes towards high pH values was observed. The surface charge of thrombocyte membranes in fatal accidental hypothermia decreased at low pH compared to the control group. However, at pH range 4-9, the values increased compared to the control group. The isoelectric point of thrombocyte membranes after fatal accidental hypothermia was slightly shifted towards low pH values compared to the control group. The observed changes are probably connected with the partial destruction and functional changes of the blood cell structure. PMID:26364031

  7. Atomic properties of N(2)O(4) based on its experimental charge density.

    PubMed

    Messerschmidt, Marc; Wagner, Armin; Wong, Ming Wah; Luger, Peter

    2002-02-01

    Nitrogen dioxide, being known to exist as a dimer N2O4 in the crystal with a very long N-N bond length of 1.76 A, was crystallized at low-temperature conditions on a diffractometer. High-resolution X-ray data (sin(theta/lambda) = 1.249 A-1) were recorded with a CCD area detector to allow the generation of an experimental charge density distribution. By making use of Bader's AIM theory, zero-flux surfaces were calculated, and we examined atomic volumes and atomic charges obtained from this experiment and various theoretical calculations. Four commonly used methods of computing atomic charges (Mulliken, AIM, NPA, and CHELP) were considered. The AIM charges are rather independent from the used basis set. Interestingly, the evaluated atomic volumes are very similar between experiment and theory, although in theory isolated molecules are considered. For the long N-N bond a bond order n of approximately 0.5 was derived from a comparison with appropriate model compounds. PMID:11817931

  8. Electric Double Layer electrostatics of spherical polyelectrolyte brushes with pH-dependent charge density

    NASA Astrophysics Data System (ADS)

    Li, Hao; Chen, Guang; Sinha, Shayandev; Das, Siddhartha; Soft Matter, Interfaces,; Energy Laboratory (Smiel) Team

    Understanding the electric double layer (EDL) electrostatics of spherical polyelectrolyte (PE) brushes, which are spherical particles grafted with PE layers, is essential for appropriate use of PE-grfated micro-nanoparticles for targeted drug delivery, oil recovery, water harvesting, emulsion stabilization, emulsion breaking, etc. Here we elucidate the EDL electrostatics of spherical PE brushes for the case where the PE exhibits pH-dependent charge density. This pH-dependence necessitates the consideration of explicit hydrogen ion concentration, which in turn dictates the distribution of monomers along the length of the grafted PE. This monomer distribution is shown to be a function of the nature of the sphere (metallic or a charged or uncharged dielectric or a liquid-filled sphere). All the calculations are performed for the case where the PE electrostatics can be decoupled from the PE elastic and excluded volume effects. Initial predictions are also provided for the case where such decoupling is not possible.

  9. Evidence of the charge-density wave state in polypyrrole nanotubes

    NASA Astrophysics Data System (ADS)

    Sarma, Abhisakh; Sanyal, Milan K.; Littlewood, Peter B.

    2015-04-01

    We present a detailed investigation of the low-frequency dielectric and conductivity properties of conducting polymer nanowires. Our results, obtained by connecting ˜107 nanowires in parallel, show that these polypyrrole nanowires behave like conventional charge-density wave (CDW) materials, in their nonlinear and dynamic response, together with scaling of relaxation time and conductivity. The observed Arrhenius law for both these quantities gives a CDW gap of 3.5 meV in the regime of temperature (˜40 K) in which the CDW state survives. We find good agreement with a theory of weakly pinned CDW, screened by thermally excited carriers across the CDW gap. The identification of polymer nanowires as CDW provides us a model system to investigate charge ordering owing to electrostatic interaction, relevant to a variety of systems from dusty plasma to molecular biology.

  10. The effect of dimensionality on the charge-density-wave phase in layered dichalcogenides

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana; Goli, Pradyumna; Balandin, Alexander; Lake, Roger

    2013-03-01

    Transition-metal dichalcogenides exhibit a variety of conducting phases, which includes a charge-density wave state (CDW). Exfoliation of these layered materials allows the effect of dimensionality on the CDW state to be studied. CDW collective states are currently being considered as an alternative state variable for information processing. 2H-TaSe2 and 1T-TiSe2 are examples of layered transition metal dichalcogenides that undergo a CDW transition. Our recent experiments demonstrated an increase in the CDW transition temperature of TiSe2 with a decrease in film thickness. This increase in temperature was attributed to the negative coefficient of the CDW transition temperature-pressure relationship. Here we present a density-functional theory investigation of the CDW instability in bulk, single and few-layer 1T-TiSe2 and other layered dichalcogenide materials. The effect of the film thickness on the atomic structure, electronic structure, electron-phonon coupling and the CDW transition temperature will be discussed for each material. NSF and SRC-NRI project 2204.001:Charge-Density-Wave Computational Fabric (NSF-1124733)

  11. Universality of commensurate 4 a-period charge density modulations throughout the cuprate pseudogap regime

    NASA Astrophysics Data System (ADS)

    Mesaros, Andrej; Fujita, Kazuhiro; Hamidian, Mohammad; Eisaki, Hiroshi; Uchida, Shin-Ichi; Davis, J. C.; Lawler, Michael J.; Kim, Eun-Ah

    Theories for the hole-doped Mott insulator, representing underdoped cuprates, are based upon the strong real space (r-space) interactions, and have long predicted a modulation of charge that is commensurate with the underlying lattice. Such a charge density modulation (CDM) state is unrelated to any momentum space (k-space) features such as the nesting of regions on a Fermi surface. Experimentally, with increasing hole density, the reported wavevector Q of the CDM diminishes continuously with increasing hole-density as if driven by k-space phenomena. Using a novel technique based upon phase-sensitive electronic structure visualization, we demonstrate that the cuprate CDM actually exhibits a commensurate 4 a-period throughout the entire underdoped region of the Bi2 Sr2 CaCu2O8 phase diagram. Our technique is designed for extracting Q from inhomogeneous, short-ranged CDM, as the ones observed in experiments. Thus, a strong-interaction r-space perspective appears to be relevant to achieving a predictive theory for the cuprate pseudogap regime.

  12. Electrostatic Injection of Very Large 2D Charge Carrier Densities to Obtain Metallic Conductivities in Organic Semiconductors

    NASA Astrophysics Data System (ADS)

    Panzer, Matthew; Frisbie, C. Daniel

    2007-03-01

    The traditional choice of SiO2 for the gate dielectric material in organic field-effect transistors (OFETs) limits the amount of charge that one can induce via the field effect due to its relatively weak dielectric strength. In fact, the maximum 2D charge density achievable (near SiO2 breakdown, typically >100 V applied) is only ˜10^13 charges/cm^2, while the 2D molecular packing density of many common organic semiconductors is on the order of 5 x 10^14 molecules/cm^2. In order to achieve a higher fraction of charged semiconductor molecules in the 2D OFET channel, a dielectric layer with a higher capacitance is required. We have used a solid polymer electrolyte as an OFET dielectric in order to obtain 2D charge densities exceeding 10^14 charges/cm2 at operating voltages under 3 V in a variety of organic semiconductors. We have observed metallic conductivity values (˜1000 S/cm) and nearly temperature-independent resistance ratios in poly(3-hexylthiophene) films using a polymer electrolyte-gated OFET. In addition, conductivity maxima at carrier densities approaching 1 charge/molecule were observed in oligomeric, polymeric, and single-crystal organic semiconductors alike. This phenomenon may be caused by carrier correlations or a complete emptying of the semiconductor transport band at very high charge densities.

  13. The surface charge density effect on the electro-osmotic flow in a nanochannel: a molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Rezaei, M.; Azimian, A. R.; Semiromi, D. Toghraie

    2015-05-01

    The electro-osmotic flow of an aqueous solution of NaCl between two parallel silicon walls is studied through a molecular dynamics simulation. The objective here is to examine the dependency of the electro-osmotic flow on the surface charge density by considering the changes made in the structural properties of the electric double layer (EDL). The ion concentration, velocity profiles, and electric charge density of the electrolyte solution are investigated. Due to the partially charged atoms of the water molecules, water concentration is of a layered type near the wall. The obtained profiles revealed that an increase in the surface charge density, at low surface charges where the governing electrostatic coupling regime is Debye-Hückel, increases both the electro-osmotic velocity and the EDL thickness; whereas, a decreasing trend is observed in these two parameters in the intermediate regime. For high values of surface charge density, due to the charge inversion phenomenon, the reversed electro-osmotic flow will be generated in the channel. Results indicate that the absolute value of the reversed electro-osmotic velocity rises with an increase in the surface charge density.

  14. Space Charge Neutralization of DEMO Relevant Negative Ion Beams at Low Gas Density

    SciTech Connect

    Surrey, Elizabeth; Porton, Michael

    2011-09-26

    The application of neutral beams to future power plant devices (DEMO) is dependent on achieving significantly improved electrical efficiency and the most promising route to achieving this is by implementing a photoneutralizer in place of the traditional gas neutralizer. A corollary of this innovation would be a significant reduction in the background gas density through which the beam is transported between the accelerator and the neutralizer. This background gas is responsible for the space charge neutralization of the beam, enabling distances of several metres to be traversed without significant beam expansion. This work investigates the sensitivity of a D{sup -} beam to reduced levels of space charge compensation for energies from 100 keV to 1.5 MeV, representative of a scaled prototype experiment, commissioning and full energy operation. A beam transport code, following the evolution of the phase space ellipse, is employed to investigate the effect of space charge on the beam optics. This shows that the higher energy beams are insensitive to large degrees of under compensation, unlike the lower energies. The probable degree of compensation at low gas density is then investigated through a simple, two component beam-plasma model that allows the potential to be negative. The degree of under-compensation is dependent on the positive plasma ion energy, one source of which is dissociation of the gas by the beam. The subsequent space charge state of the beam is shown to depend upon the relative times for equilibration of the dissociation energy and ionization by the beam ions.

  15. Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density

    NASA Astrophysics Data System (ADS)

    He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

    2015-01-01

    Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m-2, which is 2.6 times as much as that of the pure polydimethylsiloxane film.Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the

  16. New density estimation methods for charged particle beams with applications to microbunching instability

    SciTech Connect

    Terzic, B.; Bassi, G.

    2011-07-08

    In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J.A. Ellison, K. Heinemann and R. Warnock Phys. Rev. ST Accel. Beams 12 080704 (2009)G. Bassi and B. Terzic, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J.A. Ellison, K. Heinemann and R. Warnock Phys. Rev. ST Accel. Beams 12 080704 (2009)], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

  17. New density estimation methods for charged particle beams with applications to microbunching instability

    NASA Astrophysics Data System (ADS)

    Terzić, Balša; Bassi, Gabriele

    2011-07-01

    In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009); PRABFM1098-440210.1103/PhysRevSTAB.12.080704G. Bassi and B. Terzić, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.080704], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

  18. Relationship between defect density and charge carrier transport in amorphous and microcrystalline silicon

    SciTech Connect

    Astakhov, Oleksandr; Carius, Reinhard; Finger, Friedhelm; Petrusenko, Yuri; Borysenko, Valery; Barankov, Dmytro

    2009-03-01

    The influence of dangling-bond defects and the position of the Fermi level on the charge carrier transport properties in undoped and phosphorous doped thin-film silicon with structure compositions all the way from highly crystalline to amorphous is investigated. The dangling-bond density is varied reproducibly over several orders of magnitude by electron bombardment and subsequent annealing. The defects are investigated by electron-spin-resonance and photoconductivity spectroscopies. Comparing intrinsic amorphous and microcrystalline silicon, it is found that the relationship between defect density and photoconductivity is different in both undoped materials, while a similar strong influence of the position of the Fermi level on photoconductivity via the charge carrier lifetime is found in the doped materials. The latter allows a quantitative determination of the value of the transport gap energy in microcrystalline silicon. The photoconductivity in intrinsic microcrystalline silicon is, on one hand, considerably less affected by the bombardment but, on the other hand, does not generally recover with annealing of the defects and is independent from the spin density which itself can be annealed back to the as-deposited level. For amorphous silicon and material prepared close to the crystalline growth regime, the results for nonequilibrium transport fit perfectly to a recombination model based on direct capture into neutral dangling bonds over a wide range of defect densities. For the heterogeneous microcrystalline silicon, this model fails completely. The application of photoconductivity spectroscopy in the constant photocurrent mode (CPM) is explored for the entire structure composition range over a wide variation in defect densities. For amorphous silicon previously reported linear correlation between the spin density and the subgap absorption is confirmed for defect densities below 10{sup 18} cm{sup -3}. Beyond this defect level, a sublinear relation is found i

  19. Multiple charge-density-wave transitions in single-crystalline Lu2Ir3Si5

    NASA Astrophysics Data System (ADS)

    Sangeetha, N. S.; Thamizhavel, A.; Tomy, C. V.; Basu, Saurabh; Awasthi, A. M.; Rajak, Piu; Bhattacharyya, Somnath; Ramakrishnan, S.; Pal, D.

    2015-05-01

    The physical properties of the single-crystalline samples of Lu2Ir3Si5 have been investigated by magnetic susceptibility, resistivity, and heat capacity studies. We observed multiple charge-density-wave (CDW) transitions in all the measurements. A strong thermal hysteresis at these transitions suggests a possible first order CDW ordering. In addition, the first order nature is ascertained by a very narrow and a huge cusp (62 J/mol K) in the zero field specific heat data which also suggests strong electron-phonon interchain coupling.

  20. Charge density harmonics generation in free-electron relativistic parametric devices.

    PubMed

    Baccaro, S; Demartini, F; Ghigo, A

    1982-04-01

    A single-particle theory of the evolution of the harmonic content of a bunched beam in a relativistic optical klystron is reported. The equations of motion of the electrons in the dispersive-magnetic-drift space are solved analytically, including the effects of the energy and angular spreads of the beam. The theory enables one to predict the optical efficiency of a coherent relativistic scatterer designed for the generation of the third harmonics of the charge density wave (lambda(sc) = 1766 A) induced on the electron beam of the Frascati storage ring, Adone, with gamma = 1200. PMID:19710862

  1. Scanning tunneling microscopy of charge-density waves in NbSe3

    NASA Astrophysics Data System (ADS)

    Slough, C. G.; Giambattista, B.; Johnson, A.; McNairy, W. W.; Coleman, R. V.

    1989-03-01

    The charge-density wave (CDW) structure in NbSe3 due to the two independent CDW's has been imaged by scanning microscopy. As predicted by band-structure considerations, the CDW modulation is observed to be substantially localized on different chains for the separate CDW's. AT 77 K where only the high-temperature CDW exists, a relatively weak modulation with a single component along the b axis is observed. At 4.2 K the low-temperature CDW contributes a much stronger ~4b0×2c0 superlattice modulation.

  2. Charge-density waves observed at 4.2 K by scanning-tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Giambattista, B.; Johnson, A.; Coleman, R. V.; Drake, B.; Hansma, P. K.

    1988-02-01

    Scanning-tunneling-microscope images of layer structure dichalcogenides exhibiting charge-density-waves (CDW's) have been studied at 4.2 K. CDW amplitudes in the 2H, 1T, and 4Hb phases of TaSe2 have been measured with the strongest CDW phase showing only the superlattice modulation while the weaker CDW phases show simultaneous CDW and surface-atom modulations. In 2H-NbSe2 a well-resolved hexagonal CDW superlattice superimposed on the dominant surface-atom pattern is observed.

  3. Femtosecond terahertz dynamics of cooperative transitions: from charge density waves to polariton condensates

    NASA Astrophysics Data System (ADS)

    Porer, M.; Ménard, J.-M.; Poellmann, C.; Dachraoui, H.; Mouchliadis, L.; Perakis, I. E.; Heinzmann, U.; Demsar, J.; Rossnagel, K.; Galopin, E.; Lemaître, A.; Amo, A.; Bloch, J.; Huber, R.

    2016-05-01

    Many-body correlation effects in complex quantum systems often lead to phase transitions that bear great technological potential. However, the underlying microscopic driving mechanisms or even the quantum-mechanical properties of the novel ground state often remain elusive. Here we employ phase-locked ultrabroadband terahertz (THz) pulses to disentangle two coexisting orders in the charge density wave phase 1T-TiSe2 via their individual non-equilibrium multi- THz dynamics. Furthermore, we demonstrate that few-cycle THz pulses can project out the matter part of a transient cold exciton-polariton condensate, providing novel insights into the very nature of this macroscopic quantum state.

  4. Pressure dependence of the charge-density-wave gap in rare-earth tritellurides.

    PubMed

    Sacchetti, A; Arcangeletti, E; Perucchi, A; Baldassarre, L; Postorino, P; Lupi, S; Ru, N; Fisher, I R; Degiorgi, L

    2007-01-12

    We investigate the pressure dependence of the optical properties of CeTe3, which exhibits an incommensurate charge-density-wave (CDW) state already at 300 K. Our data are collected in the midinfrared spectral range at room temperature and at pressures between 0 and 9 GPa. The energy for the single particle excitation across the CDW gap decreases upon increasing the applied pressure, similarly to the chemical pressure by rare-earth substitution. The broadening of the bands upon lattice compression removes the perfect nesting condition of the Fermi surface and therefore diminishes the impact of the CDW transition on the electronic properties of RTe3. PMID:17358625

  5. Fluctuation of the charge density wave in TTF-TCNQ under high pressure

    NASA Astrophysics Data System (ADS)

    Murata, Keizo; Weng, Yufeng; Seno, Yuki; Rani Tamilselvan, Natarajan; Kobayashi, Kensuke; Arumugam, Sonachalam; Takashima, Yusaku; Yoshino, Harukazu; Kato, Reizo

    2009-03-01

    Temperature dependence of the resistivity of TTF-TCNQ along the b-(1D)- and a-axes was studied under hydrostatic pressure up to 8 GPa. A striking contrast was seen between the b-(1D)- and a-axes in the power-law dependence of resistivity ρ=ρ0Tα in the metallic region as well as the activation energy in the charge density wave (CDW) insulating state. We note that the careful terminal configuration is essentially important to obtain these properties.

  6. Scanning tunneling microscopy in TTF-TCNQ: Phase and amplitude modulated charge density waves

    NASA Astrophysics Data System (ADS)

    Wang, Z. Z.; Girard, J. C.; Pasquier, C.; Jérome, D.; Bechgaard, K.

    2003-03-01

    Charge density waves (CDWs) have been studied at the surface of a cleaved tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) single crystal using a low temperature scanning tunneling microscope (STM) under ultrahigh-vacuum conditions, between 300 and 33 K with molecular resolution. All CDW phase transitions of TTF-TCNQ have been identified. The measurement of the modulation wave vector along the a direction provides evidence of the existence of domains comprising single plane wave modulated structures in the temperature regime where the transverse wave vector of the CDW is temperature dependent, as hinted by the theory more than 20 years ago.

  7. Resonant Raman scattering from a charge-density-wave system (TTF-TCNQ)

    NASA Astrophysics Data System (ADS)

    Eldridge, J. E.; Lin, Y.; Mayadunne, T. C.; Montgomery, L. K.; Kaganov, S.; Miebach, T.

    1998-02-01

    We report the observation of strong new lines in the resonant Raman scattering from a powder sample of TTF-TCNQ, as the temperature is lowered and the fluctuating charge-density-wave (CDW) occurs. The intensity of these lines increases with decreasing temperature. The new lines are assigned to normally infrared-active B 3u out-of-plane intramolecular distortion modes of TCNQ, in agreement with the results of an X-ray study which found that the CDW on the TCNQ chain involved such an out-of-plane distortion of the TCNQ molecule. The new lines are much weaker in TSeF-TCNQ.

  8. Defect-concentration dependence of the charge-density-wave transport in tetrathiafulvalene tetracyanoquinodimethane

    SciTech Connect

    Forro, L.; Lacoe, R.; Bouffard, S.; Jerome, D.

    1987-04-15

    The effect of electron-irradiation-induced defects on the non-Ohmic dc conductivity of tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ) has been studied. The threshold field (E/sub T/) for non-Ohmic transport increases linearly with the defect concentration. This impurity study lends strong support to the explanation of the nonlinear conductivity in TTF-TCNQ by the depinning of the charge-density-wave condensate in strong electric fields. Both the nonlinear current and the Ohmic conductivity present a similar temperature dependence in the Peierls state.

  9. Restoring The Azimuthal Symmetry Of Charged Particle Lateral Density In The Range Of KASCADE-Grande

    SciTech Connect

    Sima, O.; Rebel, H.; Apel, W. D.; Bekk, K.; Bozdog, H.; Daumiller, K.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Gils, H. J.; Haungs, A.; Heck, D.; Huege, T.; Isar, P. G.; Klages, H. O.; Mathes, H. J.; Mayer, H. J.; Milke, J.; Nehls, S.

    2010-11-24

    KASCADE-Grande, an extension of the former KASCADE experiment, is a multi-component Extensive Air Shower (EAS) experiment located in Karlsruhe Institute of Technology (Campus North), Germany. An important observable for analyzing the EAS is the lateral density of charged particles in the intrinsic shower plane. This observable is deduced from the basic information provided by the Grande scintillators - the energy deposit - first in the observation plane, by using a Lateral Energy Correction Function (LECF), then in the intrinsic shower plane, by applying an adequate mapping procedure. In both steps azimuthal.

  10. Instability and Charge Density Wave of Metallic Quantum Chains on a Silicon Surface

    SciTech Connect

    Takeda, S.; Rotenberg, E.; Matsuda, I.; Horikoshi, K.; Schäfer, J.; Lee, C. M.; Kevan, S. D.; Ohta, T.; Nagao, T.; Hasegawa, S.

    1999-06-14

    Self-assembled indium linear chains on the Si(111) surface are found to exhibit instability of the metallic phase and 1D charge density wave (CDW). The room-temperature metallic phase of these chains undergoes a temperature-induced, reversible transition into a semiconducting phase. The 1D CDW along the chains is observed directly in real space by scanning tunneling microscopy at low temperature. The Fermi contours of the metallic phase measured by angle-resolved photoemission exhibit a perfect nesting predicting precisely the CDW periodicity.

  11. Instability and charge density wave of metallic quantum chains on a silicon surface

    SciTech Connect

    Yeom, H.W.; Takeda, S.; Rotenberg, E.; Matsuda, I.; Horikoshi, K.; Schaefer, J.; Lee, C.M.; Kevan, S.D.; Ohta, T.; Nagao, T.; Hasegawa, S.

    1999-06-14

    Self-assembled indium linear chains on the Si(111) surface are found to exhibit instability of the metallic phase and 1D charge density wave (CDW). The room-temperature metallic phase of these chains undergoes a temperature-induced, reversible transition into a semiconducting phase. The 1D CDW along the chains is observed directly in real space by scanning tunneling microscopy at low temperature. The Fermi contours of the metallic phase measured by angle-resolved photoemission exhibit a perfect nesting predicting precisely the CDW periodicity.

  12. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  13. Self-detection of mechanical oscillations of charge-density wave conductors

    NASA Astrophysics Data System (ADS)

    Pokrovskii, V. Ya.; Nikitin, M. V.; Zybtsev, S. G.

    2015-03-01

    Heterodyne mixing technique with frequency modulation is applied for detection of torsional resonances of whiskers of orthorhombic TaS3-a typical quasi one-dimensional conductor with charge-density wave (CDW). In contrast to the previous applications of this technique, both actuation (the torque) and detection (torsional modulation of current) are based on the intrinsic properties of the CDW systems and do not require positioning of the sample in vicinity of a gating electrode. The technique allows studies of electromechanical and elastic properties of the CDW systems at the MHz range at least.

  14. Phase stability of transition metal dichalcogenide by competing ligand field stabilization and charge density wave

    NASA Astrophysics Data System (ADS)

    C, Santosh K.; Zhang, Chenxi; Hong, Suklyun; Wallace, Robert M.; Cho, Kyeongjae

    2015-09-01

    Transition metal dichalcogenides (TMDs) have been investigated extensively for potential application as device materials in recent years. TMDs are found to be stable in trigonal prismatic (H), octahedral (T), or distorted octahedral (Td) coordination of the transition metal. However, the detailed understanding of stabilities of TMDs in a particular phase is lacking. In this work, the detailed TMD phase stability using first-principles calculations based on density functional theory (DFT) has been investigated to clarify the mechanism of phase stabilities of TMDs, consistent with the experimental observation. Our results indicate that the phase stability of TMDs can be explained considering the relative strength of two competing mechanisms: ligand field stabilization of d-orbitals corresponding to transition metal coordination geometry, and charge density wave (CDW) instability accompanied by a periodic lattice distortion (PLD) causing the phase transition in particular TMDs.

  15. Coherent structural dynamics of a prototypical charge-density-wave-to-metal transition.

    PubMed

    Huber, T; Mariager, S O; Ferrer, A; Schäfer, H; Johnson, J A; Grübel, S; Lübcke, A; Huber, L; Kubacka, T; Dornes, C; Laulhe, C; Ravy, S; Ingold, G; Beaud, P; Demsar, J; Johnson, S L

    2014-07-11

    Using femtosecond time-resolved x-ray diffraction, we directly monitor the coherent lattice dynamics through an ultrafast charge-density-wave-to-metal transition in the prototypical Peierls system K(0.3)MoO(3) over a wide range of relevant excitation fluences. While in the low fluence regime we directly follow the structural dynamics associated with the collective amplitude mode; for fluences above the melting threshold of the electronic density modulation we observe a transient recovery of the periodic lattice distortion. We can describe these structural dynamics as a motion along the coordinate of the Peierls distortion triggered by the prompt collapse of electronic order after photoexcitation. The results indicate that the dynamics of a structural symmetry-breaking transition are determined by a high-symmetry excited state potential energy surface distinct from that of the initial low-temperature state. PMID:25062214

  16. Evolution of the charge density wave superstructure in ZrTe3 under pressure

    NASA Astrophysics Data System (ADS)

    Hoesch, Moritz; Garbarino, Gaston; Battaglia, Corsin; Aebi, Philipp; Berger, Helmuth

    2016-03-01

    The material ZrTe3 is a well-known example of an incommensurate periodic lattice distortion (PLD) at low temperatures due to a charge density wave (CDW). Previous studies have found a sharp boundary as a function of pressure between CDW below 5 GPa and bulk superconductivity above this value. We present a study of low-temperature-high-pressure single crystal x-ray diffraction along with ab initio density functional theory calculations. The modulation vector qCDW is found to change smoothly with pressure until the PLD is lost. Fermi surface calculations reproduce these changes, but neither these nor the experimental crystal lattice structure show a particular step change at 5 GPa, thus leading to the conclusion that the CDW is lost accidentally by tipping the balance of CDW formation in the Fermi surface nesting that stabilizes it.

  17. Coherent Structural Dynamics of a Prototypical Charge-Density-Wave-to-Metal Transition

    NASA Astrophysics Data System (ADS)

    Huber, T.; Mariager, S. O.; Ferrer, A.; Schäfer, H.; Johnson, J. A.; Grübel, S.; Lübcke, A.; Huber, L.; Kubacka, T.; Dornes, C.; Laulhe, C.; Ravy, S.; Ingold, G.; Beaud, P.; Demsar, J.; Johnson, S. L.

    2014-07-01

    Using femtosecond time-resolved x-ray diffraction, we directly monitor the coherent lattice dynamics through an ultrafast charge-density-wave-to-metal transition in the prototypical Peierls system K0.3MoO3 over a wide range of relevant excitation fluences. While in the low fluence regime we directly follow the structural dynamics associated with the collective amplitude mode; for fluences above the melting threshold of the electronic density modulation we observe a transient recovery of the periodic lattice distortion. We can describe these structural dynamics as a motion along the coordinate of the Peierls distortion triggered by the prompt collapse of electronic order after photoexcitation. The results indicate that the dynamics of a structural symmetry-breaking transition are determined by a high-symmetry excited state potential energy surface distinct from that of the initial low-temperature state.

  18. Optical and electrochemical methods for determining the effective area and charge density of conducting polymer modified electrodes for neural stimulation.

    PubMed

    Harris, Alexander R; Molino, Paul J; Kapsa, Robert M I; Clark, Graeme M; Paolini, Antonio G; Wallace, Gordon G

    2015-01-01

    Neural stimulation is used in the cochlear implant, bionic eye, and deep brain stimulation, which involves implantation of an array of electrodes into a patient's brain. The current passed through the electrodes is used to provide sensory queues or reduce symptoms associated with movement disorders and increasingly for psychological and pain therapies. Poor control of electrode properties can lead to suboptimal performance; however, there are currently no standard methods to assess them, including the electrode area and charge density. Here we demonstrate optical and electrochemical methods for measuring these electrode properties and show the charge density is dependent on electrode geometry. This technique highlights that materials can have widely different charge densities but also large variation in performance. Measurement of charge density from an electroactive area may result in new materials and electrode geometries that improve patient outcomes and reduce side effects. PMID:25495574

  19. Surface charge density determination of single conical nanopores based on normalized ion current rectification.

    PubMed

    Liu, Juan; Kvetny, Maksim; Feng, Jingyu; Wang, Dengchao; Wu, Baohua; Brown, Warren; Wang, Gangli

    2012-01-17

    Current rectification is well known in ion transport through nanoscale pores and channel devices. The measured current is affected by both the geometry and fixed interfacial charges of the nanodevices. In this article, an interesting trend is observed in steady-state current-potential measurements using single conical nanopores. A threshold low-conductivity state is observed upon the dilution of electrolyte concentration. Correspondingly, the normalized current at positive bias potentials drastically increases and contributes to different degrees of rectification. This novel trend at opposite bias polarities is employed to differentiate the ion flux affected by the fixed charges at the substrate-solution interface (surface effect), with respect to the constant asymmetric geometry (volume effect). The surface charge density (SCD) of individual nanopores, an important physical parameter that is challenging to measure experimentally and is known to vary from one nanopore to another, is directly quantified by solving Poisson and Nernst-Planck equations in the simulation of the experimental results. The flux distribution inside the nanopore and the SCD of individual nanopores are reported. The respective diffusion and migration translocations are found to vary at different positions inside the nanopore. This knowledge is believed to be important for resistive pulse sensing applications because the detection signal is determined by the perturbation of the ion current by the analytes. PMID:22182684

  20. Space Charge Trapping and Conduction in Low-Density Polyethylene/Silica Nanocomposite

    NASA Astrophysics Data System (ADS)

    Wu; Jiandong; Yin; Yi; Lan; Li; Wang; Qiaohua; Li; Xuguang; Xiao; Dengming

    2012-04-01

    The high field conduction and space charge distribution were investigated in low-density polyethylene (LDPE) and LDPE/silica nanocomposites filled with various concentrations of nanosilica. The results indicate that nanosilica could effectively suppress space charge accumulation at nanofiller concentrations from 0.1 to 5.0 wt %. However, the conduction current at a high field significantly increases at low concentrations from 0.1 to 0.5 wt % and remarkably reduces at high concentrations from 0.5 to 5.0 wt %. It is shown that the trap depth corresponding to the time from 2 to 3600 s significantly decreases at low nanofiller concentrations from 0.1 to 0.5 wt %. However, the depth of deep traps corresponding to the time from 100 to 3600 s increases with the increase in nanofiller concentration from 0.5 to 5.0 wt %. Moreover, the depth of shallow traps corresponding to the time from 2 to 100 s increases at concentrations from 0.5 to 2.0 wt %, and then it decreases at concentrations from 2.0 to 5.0 wt %. In addition, the apparent mobility varies with the modification of trap depth caused by the introduction of nanofiller. The threshold field EΩ-t for remarkable charge injection and Et-c proportional to the total trap density H are significantly lower in the nanocomposite with a low nanosilica concentration, i.e., 0.1 and 0.5 wt %, while both of them increase at concentrations from 0.5 to 5.0 wt %. It is considered that the impurity effect is greater than the nanofiller effect at a low nanofiller concentration. The deep trap is speculated as the chemical trap in the interface of the nanofiller bonding strongly with the polymer chain, while the shallow trap may be related to the chemical trap in the weakly bonded interface. It is clear that the space charge behavior and conduction are significantly affected by modification of the trap depth and density distribution owing to the introduction of nanofiller.

  1. Revisit: High resolution charge density study of α-rhombohedral boron using third-generation SR data at SPring-8

    NASA Astrophysics Data System (ADS)

    Nishibori, Eiji; Hyodo, Hiroshi; Kimura, Kaoru; Takata, Masaki

    2015-09-01

    Experimental charge density of α-rhombohedral boron (α-B12) by a Maximum entropy method (MEM) has been re-investigated using the high resolution powder diffraction data measured at third-generation synchrotron radiation (SR) source, SPring-8. The present MEM charge density has many discrepancies from the previous MEM charge densities reported by Fujimori et al. and Hosoi et al. The data-resolution dependence of the MEM charge density was investigated using the present data. We found that diffraction data with d > 0.4 Å resolution range were needed to reveal qualitative bonding nature of α-B12 at 100 K. The peculiar bonding natures, such as a bend B-B bond and a propeller-shaped bond, which were found in the previous studies have disappeared by using d > 0.4 Å data. The bonding nature of MEM charge density using the full data with d > 0.327 Å d-spacing range is well agreed with those of theoretical calculations. The present study suggests that resolution test is important for an accurate charge density study of boron related materials.

  2. Superconductivity and Charge Density Wave in ZrTe3-xSex.

    PubMed

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-01-01

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3-xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. The electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy. PMID:27253150

  3. Superconductivity and Charge Density Wave in ZrTe3−xSex

    PubMed Central

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-01-01

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3−xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. The electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy. PMID:27253150

  4. Superconductivity and Charge Density Wave in ZrTe3‑xSex

    NASA Astrophysics Data System (ADS)

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; Du, Haifeng; Tian, Minglian; Sun, Yuping; Petrovic, Cedomir; Zhang, Yuheng

    2016-06-01

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3‑xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results in diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. The electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.

  5. Surface electrochemical properties of red mud (bauxite residue): zeta potential and surface charge density.

    PubMed

    Liu, Yanju; Naidu, Ravendra; Ming, Hui

    2013-03-15

    The surface electrochemical properties of red mud (bauxite residue) from different alumina refineries in Australia and China were studied by electrophoresis and measuring surface charge density obtained from acid/base potentiometric titrations. The electrophoretic properties were measured from zeta potentials obtained in the presence of 0.01 and 0.001 M KNO(3) over a wide pH range (3.5-10) by titration. The isoelectric point (IEP) values were found to vary from 6.35 to 8.70 for the red mud samples. Further investigation into the surface charge density of one sample (RRM) by acid/base potentiometric titration showed similar results for pH(PZC) with pH(IEP) obtained from electrokinetic measurements. The pH(IEP) determined from zeta potential measurements can be used as a characteristic property of red mud. The minerals contained in red mud contributed to the different values of pH(IEP) of samples obtained from different refineries. Different relationships of pH(IEP) with Al/Fe and Al/Si ratios (molar basis) were also found for different red mud samples. PMID:23270758

  6. Superconductivity and charge density wave in ZrTe3–xSex

    DOE PAGESBeta

    Zhu, Xiangde; Ning, Wei; Li, Lijun; Ling, Langsheng; Zhang, Ranran; Zhang, Jinglei; Wang, Kefeng; Liu, Yu; Pi, Li; Ma, Yongchang; et al

    2016-06-02

    Charge density wave (CDW), the periodic modulation of the electronic charge density, will open a gap on the Fermi surface that commonly leads to decreased or vanishing conductivity. On the other hand superconductivity, a commonly believed competing order, features a Fermi surface gap that results in infinite conductivity. Here we report that superconductivity emerges upon Se doping in CDW conductor ZrTe3 when the long range CDW order is gradually suppressed. Superconducting critical temperature Tc(x) in ZrTe3–xSex (0 ≤ x ≤ 0.1) increases up to 4 K plateau for 0.04 ≤ x ≤ 0.07. Further increase in Se content results inmore » diminishing Tc and filametary superconductivity. The CDW modes from Raman spectra are observed in x = 0.04 and 0.1 crystals, where signature of ZrTe3 CDW order in resistivity vanishes. As a result, the electronic-scattering for high Tc crystals is dominated by local CDW fluctuations at high temperatures, the resistivity is linear up to highest measured T = 300 K and contributes to substantial in-plane anisotropy.« less

  7. Charge Density Wave Behavior of Ionic Liquid Gated Strontium Titanate Nanowires

    NASA Astrophysics Data System (ADS)

    Bretz-Sullivan, Terence; Goldman, Allen

    2015-03-01

    Measurements of the current-voltage characteristics of ionic liquid gated nanometer scale channels of strontium titanate have been carried out. These characteristics exhibit a large voltage threshold for conduction and a nonlinear power law behavior at all temperatures measured. The source-drain current of these nanowires scales as a power law of the difference between the source-drain voltage and the threshold voltage. The temperature dependence of the threshold voltage appears to be related to the inverse of the temperature dependent dielectric constant of strontium titanate in qualitative agreement with a simple model of charge density wave depinning. These observations, when taken together, are evidence that a gate induced charge density wave has been induced, and is depinned by strong electric fields. This work was supported by DOE Basic Energy Sciences Grant DE-FG02-02ER46004. Samples were fabricated at the Minnesota Nanofabrication Center. Parts of this work were carried out in the University of Minnesota Characterization Facility, a member of the Materials Research Facilities Network (www.mrfn.org) funded via the NSF MRSEC program.

  8. Normal mode analysis of single bunch, charge density dependent behavior in electron/positron beams

    NASA Astrophysics Data System (ADS)

    Ehrlichman, Michael

    Accelerator science in coming years will be increasingly dependent upon high single-bunch charges and/or small emittances. Under these conditions, single-particle dynamics are not a sufficient description of beam behavior and interactions between the beam particles must be taken into account. One such interaction is when collisions between the particles that compose a bunch perturb the motion of the colliding particles significantly and frequently enough to impact the beam dynamics. Multiple, small-angle, collisions blow up the emittance of the bunch and are referred to as intrabeam scattering (IBS). Here are documented the theoretical and experimental studies of IBS in storage rings undertaken as part of the CesrTA program. Under the conditions where IBS becomes dominant, other multi-particle effects can also appear. The additional effects we investigate include potential well distortion, coherent current-dependent tune shift, and direct space charge. CesrTA design and analysis is conducted in a normal mode coordinates environment which allows for natural handling of coupling. To that end, we develop a 6D normal modes decomposition of the linear beam optics. Multi-particle effects are also important for Energy Recovery Linear Accelerators (ERLs). Because the beam circulates for only a short period of time in an ERL, the beam lifetime imposed by Touschek scattering is not significant. However, the particles scattered out of the bunch can generate a radiation hazard where they collide with the beam pipe. We re-derive Piwinski's original Touschek scattering equation to check its validity when applied to ERL beams, then repurpose the formula to generate a profile of where scattered particles are generated and where they are lost. The results presented here advance our understanding of charge-dependent behavior in the sorts of high charge-density accelerators that will be implemented in coming years.

  9. Effect of charge density of bonding agent containing a new quaternary ammonium methacrylate on antibacterial and bonding properties

    PubMed Central

    Li, Fang; Weir, Michael D.; Chen, Jihua; Xu, Hockin H. K.

    2014-01-01

    Objectives Quaternary amine charge density is important because when the negatively-charged bacteria contact the positive quaternary amine charge, the electric balance is disturbed and the bacterium could be disrupted. There has been no report on the effects of charge density on the antibacterial efficacy of dental bonding agents. The objective of this study was to synthesize a new quaternary ammonium methacrylate, and investigate the effects of charge density of bonding agent on bacteria early-attachment, biofilm colony-forming units (CFU) and dentin bond strength. Methods Dimethylaminododecyl methacrylate (DMAHDM) with an alkyl chain length of 16 was synthesized and mixed into Scotchbond Multi-Purpose adhesive and primer (SBMP) at mass fractions of 0%, 2.5%, 5%, 7.5%, and 10%. A microtensile dentin bond test was performed. The density of quaternary ammonium groups was measured using a fluorescein dye method. Streptococcus mutans (S. mutans) early-attachment was examined at 4 hours, and biofilm colony-forming units (CFU) were measured at 2 days. Results All groups had similar microtensile bonding strengths (mean ± sd; n = 40) of about 60 MPa (p > 0.1). Quaternary amine charge density of bonding agents monotonically increased with increasing DMAHDM mass fraction. Bacteria early-attachment coverage greatly decreased with increasing DMAHDM content in the resin. Biofilm CFU at 10% DMAHDM was reduced by almost 5 log, compared to SBMP control. Charge density of bonding agent was inversely proportional to bacteria early-attachment coverage and biofilm CFU. Significance Increasing the quaternary amine charge density of dentin bonding agent resin was shown to greatly reduce S. mutans attachment and decrease biofilm CFU by four orders of magnitude, without compromising the dentin bond strength. The new DMAHDM is promising for use in bonding agents and other antibacterial restorative materials to inhibit caries. PMID:24534376

  10. Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2

    PubMed Central

    Bhoi, D.; Khim, S.; Nam, W.; Lee, B. S.; Kim, Chanhee; Jeon, B.-G.; Min, B. H.; Park, S.; Kim, Kee Hoon

    2016-01-01

    2H-TaSe2 has been one of unique transition metal dichalcogenides exhibiting several phase transitions due to a delicate balance among competing electronic ground states. An unusual metallic state at high-T is sequentially followed by an incommensurate charge density wave (ICDW) state at ≈122 K and a commensurate charge density wave (CCDW) state at ≈90 K, and superconductivity at TC ~ 0.14 K. Upon systematic intercalation of Pd ions into TaSe2, we find that CCDW order is destabilized more rapidly than ICDW to indicate a hidden quantum phase transition point at x ~ 0.09–0.10. Moreover, TC shows a dramatic enhancement up to 3.3 K at x = 0.08, ~24 times of TC in 2H-TaSe2, in proportional to the density of states N(EF). Investigations of upper critical fields Hc2 in single crystals reveal evidences of multiband superconductivity as temperature-dependent anisotropy factor γH = , quasi-linear increase of , and an upward, positive-curvature in near TC. Furthermore, analysis of temperature-dependent electronic specific heat corroborates the presence of multiple superconducting gaps. Based on above findings and electronic phase diagram vs x, we propose that the increase of N(EF) and effective electron-phonon coupling in the vicinity of CDW quantum phase transition should be a key to the large enhancement of TC in PdxTaSe2. PMID:27045426

  11. Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2.

    PubMed

    Bhoi, D; Khim, S; Nam, W; Lee, B S; Kim, Chanhee; Jeon, B-G; Min, B H; Park, S; Kim, Kee Hoon

    2016-01-01

    2H-TaSe2 has been one of unique transition metal dichalcogenides exhibiting several phase transitions due to a delicate balance among competing electronic ground states. An unusual metallic state at high-T is sequentially followed by an incommensurate charge density wave (ICDW) state at ≈122 K and a commensurate charge density wave (CCDW) state at ≈90 K, and superconductivity at TC ~ 0.14 K. Upon systematic intercalation of Pd ions into TaSe2, we find that CCDW order is destabilized more rapidly than ICDW to indicate a hidden quantum phase transition point at x ~ 0.09-0.10. Moreover, TC shows a dramatic enhancement up to 3.3 K at x = 0.08, ~24 times of TC in 2H-TaSe2, in proportional to the density of states N(EF). Investigations of upper critical fields Hc2 in single crystals reveal evidences of multiband superconductivity as temperature-dependent anisotropy factor γH = , quasi-linear increase of , and an upward, positive-curvature in near TC. Furthermore, analysis of temperature-dependent electronic specific heat corroborates the presence of multiple superconducting gaps. Based on above findings and electronic phase diagram vs x, we propose that the increase of N(EF) and effective electron-phonon coupling in the vicinity of CDW quantum phase transition should be a key to the large enhancement of TC in PdxTaSe2. PMID:27045426

  12. Resonant plasmon-axion excitations induced by charge density wave order in a Weyl semimetal

    NASA Astrophysics Data System (ADS)

    Redell, Matthew D.; Mukherjee, Shantanu; Lee, Wei-Cheng

    2016-06-01

    We investigate the charge excitations of a Weyl semimetal in the axionic charge density wave (axionic CDW) state. While it has been shown that the topological response (anomalous Hall conductivity) is protected against the CDW state, we find that the long-wavelength plasmon excitation is radically influenced by the dynamics of the CDW order parameter. In the normal state, we show that an undamped collective mode should exist at q ⃗≈Q⃗CDW if there is an attractive interaction favoring the formation of the CDW state. The undamped nature of this collective mode is attributed to a gaplike feature in the particle-hole continuum at q ⃗≈Q⃗CDW due to the chirality of the Weyl nodes, which is not seen in other materials with CDW instability. In the CDW state, the long-wavelength plasmon excitations become more dispersive due to the additional interband scattering not allowed in the normal state. Moreover, because the translational symmetry is spontaneously broken, umklapp scattering, the process conserving the total momentum only up to n Q⃗CDW , with n an integer and Q⃗CDW the ordering wave vector, emerges in the CDW state. We find that the plasmon excitation couples to the phonon mode of the CDW order via the umklapp scattering, leading to two branches of resonant collective modes observable in the density-density correlation function at q ⃗≈0 and q ⃗≈Q⃗CDW . Based on our analysis, we propose that measuring these resonant plasmon-axion excitations around q ⃗≈0 and q ⃗≈Q⃗CDW by momentum-resolved electron energy loss spectroscopy could serve as a reliable way to detect the axionic CDW state in Weyl semimetals.

  13. Interplay of charge density wave and multiband superconductivity in 2H-PdxTaSe2

    NASA Astrophysics Data System (ADS)

    Bhoi, D.; Khim, S.; Nam, W.; Lee, B. S.; Kim, Chanhee; Jeon, B.-G.; Min, B. H.; Park, S.; Kim, Kee Hoon

    2016-04-01

    2H-TaSe2 has been one of unique transition metal dichalcogenides exhibiting several phase transitions due to a delicate balance among competing electronic ground states. An unusual metallic state at high-T is sequentially followed by an incommensurate charge density wave (ICDW) state at ≈122 K and a commensurate charge density wave (CCDW) state at ≈90 K, and superconductivity at TC ~ 0.14 K. Upon systematic intercalation of Pd ions into TaSe2, we find that CCDW order is destabilized more rapidly than ICDW to indicate a hidden quantum phase transition point at x ~ 0.09–0.10. Moreover, TC shows a dramatic enhancement up to 3.3 K at x = 0.08, ~24 times of TC in 2H-TaSe2, in proportional to the density of states N(EF). Investigations of upper critical fields Hc2 in single crystals reveal evidences of multiband superconductivity as temperature-dependent anisotropy factor γH = , quasi-linear increase of , and an upward, positive-curvature in near TC. Furthermore, analysis of temperature-dependent electronic specific heat corroborates the presence of multiple superconducting gaps. Based on above findings and electronic phase diagram vs x, we propose that the increase of N(EF) and effective electron-phonon coupling in the vicinity of CDW quantum phase transition should be a key to the large enhancement of TC in PdxTaSe2.

  14. The role of surface charge density in cationic liposome-promoted dendritic cell maturation and vaccine-induced immune responses

    NASA Astrophysics Data System (ADS)

    Ma, Yifan; Zhuang, Yan; Xie, Xiaofang; Wang, Ce; Wang, Fei; Zhou, Dongmei; Zeng, Jianqiang; Cai, Lintao

    2011-05-01

    Cationic liposomes have emerged as a novel adjuvant and antigen delivery system to enhance vaccine efficacy. However, the role of surface charge density in cationic liposome-regulated immune responses has not yet been elucidated. In the present study, we prepared a series of DOTAP/DOPC cationic liposomes with different surface densities by incorporating varying amounts of DOPC (a neutral lipid) into DOTAP (a cationic lipid). The results showed that DOTAP/DOPC cationic liposome-regulated immune responses relied on the surface charge density, and might occur through ROS signaling. The liposomes with a relatively high charge density, such as DOTAP/DOPC 5 : 0 and 4 : 1 liposomes, potently enhanced dendritic cell maturation, ROS generaion, antigen uptake, as well as the production of OVA-specific IgG2a and IFN-γ. In contrast, low-charge liposomes, such as DOTAP/DOPC 1 : 4 liposome, failed to promote immune responses even at high concentrations, confirming that the immunoregulatory effect of cationic liposomes is mostly attributable to their surface charge density. Moreover, the DOTAP/DOPC 1 : 4 liposome suppressed anti-OVA antibody responses in vivo. Overall, maintaining an appropriate surface charge is crucial for optimizing the adjuvant effect of cationic liposomes and enhancing the efficacy of liposome-based vaccines.

  15. Systematic adjustment of charge densities and size of polyglycerol amines reduces cytotoxic effects and enhances cellular uptake.

    PubMed

    Hellmund, Markus; Achazi, Katharina; Neumann, Falko; Thota, Bala N S; Ma, Nan; Haag, Rainer

    2015-11-01

    Excessive cationic charge density of polyplexes during cellular uptake is still a major hurdle in the field of non-viral gene delivery. The most efficient cationic vectors such as polyethylene imine (PEI) or polyamidoamine (PAMAM) can be highly toxic and may induce strong side effects due to their high cationic charge densities. Alternatives like polyethylene glycol (PEG) are used to 'shield' these charges and thus to reduce the cytotoxic effects known for PEI/PEG-core-shell architectures. In this study, we compared the ability of hyperbranched polyglycerol amines (hPG amines) with different amine densities and molecular weights as non-viral cationic vectors for DNA delivery. By adjusting the hydroxyl to amine group ratio on varying molecular weights, we were able to perform a systematic study on the cytotoxic effects caused by the effective charge density in correlation to size. We could demonstrate that carriers with moderate charge density have a higher potential for effective DNA delivery as compared to high/low charged ones independent of their size, but the final efficiency can be optimized by the molecular weight. We analyzed the physicochemical properties and cellular uptake capacity as well as the cytotoxicity and transfection efficiency of these new vector systems. PMID:26244171

  16. Light-Emitting Quantum Dot Transistors: Emission at High Charge Carrier Densities

    PubMed Central

    2015-01-01

    For the application of colloidal semiconductor quantum dots in optoelectronic devices, for example, solar cells and light-emitting diodes, it is crucial to understand and control their charge transport and recombination dynamics at high carrier densities. Both can be studied in ambipolar, light-emitting field-effect transistors (LEFETs). Here, we report the first quantum dot light-emitting transistor. Electrolyte-gated PbS quantum dot LEFETs exhibit near-infrared electroluminescence from a confined region within the channel, which proves true ambipolar transport in ligand-exchanged quantum dot solids. Unexpectedly, the external quantum efficiencies improve significantly with current density. This effect correlates with the unusual increase of photoluminescence quantum yield and longer average lifetimes at higher electron and hole concentrations in PbS quantum dot thin films. We attribute the initially low emission efficiencies to nonradiative losses through trap states. At higher carrier densities, these trap states are deactivated and emission is dominated by trions. PMID:25652433

  17. Light-emitting quantum dot transistors: emission at high charge carrier densities.

    PubMed

    Schornbaum, Julia; Zakharko, Yuriy; Held, Martin; Thiemann, Stefan; Gannott, Florentina; Zaumseil, Jana

    2015-03-11

    For the application of colloidal semiconductor quantum dots in optoelectronic devices, for example, solar cells and light-emitting diodes, it is crucial to understand and control their charge transport and recombination dynamics at high carrier densities. Both can be studied in ambipolar, light-emitting field-effect transistors (LEFETs). Here, we report the first quantum dot light-emitting transistor. Electrolyte-gated PbS quantum dot LEFETs exhibit near-infrared electroluminescence from a confined region within the channel, which proves true ambipolar transport in ligand-exchanged quantum dot solids. Unexpectedly, the external quantum efficiencies improve significantly with current density. This effect correlates with the unusual increase of photoluminescence quantum yield and longer average lifetimes at higher electron and hole concentrations in PbS quantum dot thin films. We attribute the initially low emission efficiencies to nonradiative losses through trap states. At higher carrier densities, these trap states are deactivated and emission is dominated by trions. PMID:25652433

  18. Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Sun, Guangyu; Kurti, Jeno; Kertesz, Miklos; Baughman, Ray H.

    2002-10-01

    Charge-induced dimensional changes allow conducting polymers and single walled carbon nanotubes to function as electromechanical actuators. The unit cell of the prototypical conducting polymer, trans-polyacetylene, was calculated as a function of charge injection using density functional theory in combination with ultrasoft pseudopotentials using the solid-state Vienna ab initio simulation package. Test calculations on the charged pyridinium molecular ion give results in good agreement with the experimental geometry. Strain versus charge relationships are predicted from dimensional changes calculated using a uniform background charge ("jellium") for representing the counterions, which we show provides results consistent with experiment for doped polyacetylenes. These jellium calculations are consistent with further presented calculations that include specific counterions, showing that hybridization between the guest dopant ions and the host polyacetylene chains is unimportant. The lack of guest-host orbital hybridization allows a qualitative rigid band interpretation of the amount of charge transfer for both acceptor and donor doping. For polyacetylene, asymmetry of strain along the chain with respect to the sign of the charge is predicted: negative charge elongates and positive charge shortens the polymer. For charge less than 0.05e per carbon, an approximately linear dependence is obtained for the dependence of chain-direction strain on the amount of injected charge.

  19. Management of Deep Brain Stimulator Battery Failure: Battery Estimators, Charge Density, and Importance of Clinical Symptoms

    PubMed Central

    Fakhar, Kaihan; Hastings, Erin; Butson, Christopher R.; Foote, Kelly D.; Zeilman, Pam; Okun, Michael S.

    2013-01-01

    Objective We aimed in this investigation to study deep brain stimulation (DBS) battery drain with special attention directed toward patient symptoms prior to and following battery replacement. Background Previously our group developed web-based calculators and smart phone applications to estimate DBS battery life (http://mdc.mbi.ufl.edu/surgery/dbs-battery-estimator). Methods A cohort of 320 patients undergoing DBS battery replacement from 2002–2012 were included in an IRB approved study. Statistical analysis was performed using SPSS 20.0 (IBM, Armonk, NY). Results The mean charge density for treatment of Parkinson’s disease was 7.2 µC/cm2/phase (SD = 3.82), for dystonia was 17.5 µC/cm2/phase (SD = 8.53), for essential tremor was 8.3 µC/cm2/phase (SD = 4.85), and for OCD was 18.0 µC/cm2/phase (SD = 4.35). There was a significant relationship between charge density and battery life (r = −.59, p<.001), as well as total power and battery life (r = −.64, p<.001). The UF estimator (r = .67, p<.001) and the Medtronic helpline (r = .74, p<.001) predictions of battery life were significantly positively associated with actual battery life. Battery status indicators on Soletra and Kinetra were poor predictors of battery life. In 38 cases, the symptoms improved following a battery change, suggesting that the neurostimulator was likely responsible for symptom worsening. For these cases, both the UF estimator and the Medtronic helpline were significantly correlated with battery life (r = .65 and r = .70, respectively, both p<.001). Conclusions Battery estimations, charge density, total power and clinical symptoms were important factors. The observation of clinical worsening that was rescued following neurostimulator replacement reinforces the notion that changes in clinical symptoms can be associated with battery drain. PMID:23536810

  20. On the Control of the Fixed Charge Densities in Al2O3-Based Silicon Surface Passivation Schemes.

    PubMed

    Simon, Daniel K; Jordan, Paul M; Mikolajick, Thomas; Dirnstorfer, Ingo

    2015-12-30

    A controlled field-effect passivation by a well-defined density of fixed charges is crucial for modern solar cell surface passivation schemes. Al2O3 nanolayers grown by atomic layer deposition contain negative fixed charges. Electrical measurements on slant-etched layers reveal that these charges are located within a 1 nm distance to the interface with the Si substrate. When inserting additional interface layers, the fixed charge density can be continuously adjusted from 3.5 × 10(12) cm(-2) (negative polarity) to 0.0 and up to 4.0 × 10(12) cm(-2) (positive polarity). A HfO2 interface layer of one or more monolayers reduces the negative fixed charges in Al2O3 to zero. The role of HfO2 is described as an inert spacer controlling the distance between Al2O3 and the Si substrate. It is suggested that this spacer alters the nonstoichiometric initial Al2O3 growth regime, which is responsible for the charge formation. On the basis of this charge-free HfO2/Al2O3 stack, negative or positive fixed charges can be formed by introducing additional thin Al2O3 or SiO2 layers between the Si substrate and this HfO2/Al2O3 capping layer. All stacks provide very good passivation of the silicon surface. The measured effective carrier lifetimes are between 1 and 30 ms. This charge control in Al2O3 nanolayers allows the construction of zero-fixed-charge passivation layers as well as layers with tailored fixed charge densities for future solar cell concepts and other field-effect based devices. PMID:26618751

  1. Charge, current and spin densities of a two-electron system in Russell-Saunders spin-orbit coupled eigenstates

    NASA Astrophysics Data System (ADS)

    Ayuel, K.; de Châtel, P. F.; Amani, Salah

    2002-04-01

    Charge, current and spin densities are calculated for a two-electron system, maintaining the explicit form of the wave functions, in terms of Slater determinants. The two-electron Russell-Saunders spin-orbit coupled eigenstates | L, S, J, MJ> are expressed as four-component spinors, and the operators of the above densities as 4×4 matrices. The contributions of various one-electron states to these densities are identified.

  2. First measurements of charge carrier density and mobility of in-situ enriched 28Si

    NASA Astrophysics Data System (ADS)

    Ramanayaka, A. N.; Dwyer, K. J.; Kim, Hyun-Soo; Stewart, M. D., Jr.; Pomeroy, J. M.

    Magnetotransport in top gated Hall bar devices is investigated to characterize the electrical properties of in-situ enriched 28Si. Isotopically enriched 28Si is an ideal candidate for quantum information processing devices as the elimination of unpaired nuclear spins improves the fidelity of the quantum information. Using mass filtered ion beam deposition we, in-situ, enrich and deposit epitaxial 28Si, achieving several orders of magnitude better enrichment compared to other techniques. In order to explore the electrical properties and optimize the growth conditions of in-situ enriched 28Si we perform magnetotransport measurements on top gated Hall bar devices at temperatures ranging from 300 K to cryogenic temperatures and at moderate magnetic fields. Here, we report on the charge carrier density and mobility extracted from such experiments, and will be compared among different growth conditions of in-situ enriched 28Si.

  3. STM Studies of TbTe3: Evidence for a Fully Incommensurate Charge Density Wave

    SciTech Connect

    Fang, A.; Ru, N.; Fisher, I.R.; Kapitulnik, A.; /Stanford U., Appl. Phys. Dept. /Stanford U., Phys. Dept.

    2010-02-15

    We observe unidirectional charge density wave ordering on the cleaved surface of TbTe{sub 3} with a Scanning Tunneling Microscope at {approx}6 K. The modulation wave-vector q{sub CDW} as determined by Fourier analysis is 0.71 {+-} 0.02 x2{pi}/c. Where c is one edge of the in-plane 3D unit cell. Images at different tip-sample voltages show the unit cell doubling effects of dimerization and the layer below. Our results agree with bulk X-ray measurements, with the addition of (1/3) x2{pi}/a ordering perpendicular to the CDW. Our analysis indicates that the CDW is incommensurate.

  4. Possibility of charge density wave transition in a SrPt2Sb2 superconductor

    NASA Astrophysics Data System (ADS)

    Ibuka, Soshi; Imai, Motoharu

    2016-04-01

    The first-order transition at T 0  =  270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T 0, the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T 0. SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase.

  5. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    PubMed Central

    Rettig, L.; Cortés, R.; Chu, J.-H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z.-X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.

    2016-01-01

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time- and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of the dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. Our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order. PMID:26804717

  6. Atomic Structure and Charge Density Waves of Blue Bronze by Variable Temperature Scanning Tunneling Microscopy

    SciTech Connect

    Nikiforov,M.; Isakovic, A.; Bonnell, D.

    2007-01-01

    Blue bronze (K{sub 0.3}MoO{sub 3}) has been the focus of a number of scattering, transport, scanning tunneling microscopy (STM), and theoretical studies that have provided insight into the relation between atomic structure and charge-density wave (CDW) formation. However, the full extent of a relation of the CDWs to the atomic lattice and the microscopic origin of CDW pinning are still not completely resolved. In this study STM is used to distinguish the atomic structure and CDWs at the (20{bar 1}) surface. Within the STM's spatial resolution, the CDWs are incommensurate with the lattice at midrange temperatures and approach commensurability at low temperatures. Incommensurate CDWs are present on the surface and the degree of the incommensurability between blue bronze lattice and CDW lattice agree well with those determined from bulk scattering techniques.

  7. Energy dispersive x-ray diffraction of charge density waves via chemical filtering

    SciTech Connect

    Feng Yejun; Somayazulu, M. S.; Jaramillo, R.; Rosenbaum, T.F.; Isaacs, E.D.; Hu Jingzhu; Mao Hokwang

    2005-06-15

    Pressure tuning of phase transitions is a powerful tool in condensed matter physics, permitting high-resolution studies while preserving fundamental symmetries. At the highest pressures, energy dispersive x-ray diffraction (EDXD) has been a critical method for geometrically confined diamond anvil cell experiments. We develop a chemical filter technique complementary to EDXD that permits the study of satellite peaks as weak as 10{sup -4} of the crystal Bragg diffraction. In particular, we map out the temperature dependence of the incommensurate charge density wave diffraction from single-crystal, elemental chromium. This technique provides the potential for future GPa pressure studies of many-body effects in a broad range of solid state systems.

  8. Impurity-Mediated Early Condensation of a Charge Density Wave in an Atomic Wire Array.

    PubMed

    Yeom, Han Woong; Oh, Deok Mahn; Wippermann, Stefan; Schmidt, Wolf Gero

    2016-01-26

    We directly show how impurity atoms induce the condensation of a representative electronic phase, the charge density wave (CDW) phase, in atomic scale with scanning tunneling microscopy. Oxygen impurity atoms on the self-assembled metallic atomic wire array on a silicon crystal condense the CDW locally above the pristine transition temperature. More interestingly, the CDW along the wires is induced not by a single atomic impurity but by the cooperation of multiple impurities. First-principles calculations disclose the mechanism of the cooperation as the coherent superposition of the local lattice strain induced by impurities, stressing the coupled electronic and lattice degrees of freedom for the CDW. This opens the possibility of the strain engineering over electronic phases of atomic-scale systems. PMID:26634634

  9. Thickness dependence of the charge-density-wave transition temperature in VSe{sub 2}

    SciTech Connect

    Yang, Jiyong; Liu, Yan; Du, Haifeng; Ning, Wei; Zheng, Guolin; Jin, Chiming; Han, Yuyan; Wang, Ning; Tian, Mingliang Zhang, Yuheng; Wang, Weike; Yang, Zhaorong

    2014-08-11

    A set of three-dimensional charge-density-wave (3D CDW) VSe{sub 2} nano-flakes with different thicknesses were obtained by the scotch tape-based micro-mechanical exfoliation method. Resistivity measurements showed that the 3D CDW transition temperature T{sub p} decreases systematically from 105 K in bulk to 81.8 K in the 11.6 nm thick flake. The Hall resistivity ρ{sub xy} of all the flakes showed a linear dependent behavior against the magnetic field with a residual electron concentration of the order of ∼10{sup 21} cm{sup −3} at 5 K. The electron concentration n increases slightly as the thickness d decreases, possibly due to the CDW gap is reduced with the decrease of the thickness.

  10. Fluctuation effects on the Raman scattering from the charge-density-wave system TTF-TCNQ

    NASA Astrophysics Data System (ADS)

    Lin, Y.; Eldridge, J. E.

    1998-08-01

    The resonant Raman spectrum of TTF-TCNQ has been measured from room temperature to 10 K, using a Fourier Raman spectrometer. Only features due to the TCNQ molecule are observed. New Raman lines appear at temperatures below 150 K as the fluctuating charge-density wave (CDW) occurs. The intensity of the new Raman lines increases with decreasing temperature. In addition to the Raman allowed modes, we observe numerous lines originating from the usually infrared-active-only modes, which become Raman active via the Fröhlich interaction in the fluctuating and static CDW phases. The appearance of the strong out-of-plane intramolecular B3u vibrational modes of TCNQ confirms an earlier x-ray study that found that the CDW on the TCNQ chain involved such an out-of-plane distortion of the TCNQ molecule. The condensation of the longitudinal acoustic phonon is also observed in the Raman spectrum.

  11. Fermi Surface Evolution Across Multiple Charge Density Wave Transitions in ErTe3

    SciTech Connect

    Moore, R.G.; Brouet, V.; He, R.; Lu, D.H.; Ru, N.; Chu, J.-H.; Fisher, I.R.; Shen, Z.-X.; /SLAC, SSRL /Stanford U., Geballe Lab.

    2010-02-15

    The Fermi surface (FS) of ErTe{sub 3} is investigated using angle-resolved photoemission spectroscopy (ARPES). Low temperature measurements reveal two incommensurate charge density wave (CDW) gaps created by perpendicular FS nesting vectors. A large {Delta}{sub 1} = 175 meV gap arising from a CDW with c* - q{sub CDW1} {approx} 0.70(0)c* is in good agreement with the expected value. A second, smaller {Delta}{sub 2} = 50 meV gap is due to a second CDW with a* - q{sub CDW2} {approx} 0.68(5)a*. The temperature dependence of the FS, the two gaps and possible interaction between the CDWs are examined.

  12. Cooperative interplay between impurities and charge density wave in the phase transition of atomic wires

    NASA Astrophysics Data System (ADS)

    Shim, Hyungjoon; Lee, Geunseop; Hyun, Jung-Min; Kim, Hanchul

    2015-09-01

    Impurities interact with a charge density wave (CDW) and affect the phase transitions in low-dimensional systems. By using scanning tunneling microscopy, we visualize the interaction between oxygen impurities and the CDW in indium atomic wires on Si(111), a prototypical one-dimensional electronic system, and unveil the microscopic mechanism of the intriguing O-induced increase of the transition temperature (Tc). Driven by the fluctuating CDW, the O atoms adopt an asymmetric structure. By adjusting the asymmetry, a pair of O impurities in close distance can pin the one-dimensional CDW, which develops into the two-dimensional domains. First-principles calculations showed that the asymmetric interstitially-incorporated O defects induce shear strains, which assists the formation of hexagon structure of the CDW phase. The cooperative interplay between the O impurities and the CDW is responsible for the enhancement of the CDW condensation and the consequent increase in Tc.

  13. Chiral and nonchiral edge states in quantum Hall systems with charge density modulation

    NASA Astrophysics Data System (ADS)

    Szumniak, Paweł; Klinovaja, Jelena; Loss, Daniel

    2016-06-01

    We consider a system of weakly coupled wires with quantum Hall effect (QHE) and in the presence of a spatially periodic modulation of the chemical potential along the wire, equivalent to a charge density wave (CDW). We investigate the competition between the two effects which both open a gap. We show that by changing the ratio between the amplitudes of the CDW modulation and the tunneling between wires, one can switch between nontopological CDW-dominated phase to topological QHE-dominated phase. Both phases host edge states of chiral and nonchiral nature robust to on-site disorder. However, only in the topological phase, the edge states are immune to disorder in the phase shifts of the CDWs. We provide analytical solutions for filling factor ν =1 and study numerically effects of disorder as well as present numerical results for higher filling factors.

  14. Dynamical properties of bidirectional charge-density waves in ErTe3

    NASA Astrophysics Data System (ADS)

    Sinchenko, A. A.; Lejay, P.; Leynaud, O.; Monceau, P.

    2016-06-01

    We report a strong difference in the sliding properties of the bidirectional charge-density wave (CDW) in the two-dimensional rare-earth tritelluride ErTe3 which occurs below TCDW1=265 K with a wave vector along the c axis and below TCDW2=165 K with a wave vector along the a axis; the excess current carried by the motion of the CDW is 10 times less for the lower CDW compared with the value of the upper one. We tentatively explain this result by a stronger pinning of the lower temperature CDW intricated with the upper one, which inhibits its motion and may generate a phase slippage lattice.

  15. Quantum Lattice Fluctuations in the Charge Density Wave State beyond the Adiabatic Approximation

    NASA Astrophysics Data System (ADS)

    Shida, Keisuke; Watanabe, Yuko; Gomi, Hiroki; Takahashi, Akira; Tomita, Norikazu

    2015-12-01

    We have developed a tractable numerical method in which large-amplitude quantum lattice fluctuations can be described beyond the adiabatic approximation using the coherent state representation of phonons. A many-body wave function is constructed by the superposition of direct products of non-orthogonal Slater determinants for electrons and coherent states of phonons. Both orbitals in all the Slater determinants and the amplitudes of all the coherent states are simultaneously optimized. We apply the method to the one-dimensional Su-Schrieffer-Heeger model with the on-site and nearest-neighbor-site Coulomb interactions. It is shown the lattice fluctuations in doped charge density wave (CDW) systems are described by the translational and vibrational motion of lattice solitons. Such lattice solitons induce bond alternation in the doped CDW system while the lattice becomes equidistant in the half-filled CDW system.

  16. High-frequency, 'quantum' and electromechanical effects in quasi-one-dimensional charge density wave conductors

    NASA Astrophysics Data System (ADS)

    Pokrovskii, Vadim Ya; Zybtsev, Sergey G.; Nikitin, Maksim V.; Gorlova, Irina G.; Nasretdinova, Venera F.; Zaitsev-Zotov, Sergei V.

    2013-01-01

    Recent results (some previously unpublished) on the physics of charge density waves (CDWs) are reviewed. The synthesis conditions and unique properties of the quasi-one-dimensional compound {NbS_3}, with highly coherent room temperature CDWs, are described. A peculiar type of 'quantization' is discussed, which is observed in micro- and nanosamples of {K_{0.3}MoO_3} and {NbSe_3} due to the discrete nature of CDW wave vector values. The electric-field-induced torsional strain (TS) in quasi-one-dimensional conductors is considered. Research results on the TS of a noise character induced by sliding CDWs are presented, along with those on the inverse effect, the modulation of the voltage induced by externally driven TS. Results on the nonlinear conduction of {TiS_3}, a quasi-one-dimensional compound not belonging to the family of classical Peierls conductors, are also described.

  17. Molecular-dynamical studies of the depinning of charge-density waves

    NASA Astrophysics Data System (ADS)

    Sokoloff, J. B.

    1981-02-01

    It is shown that a pure, classical insulating many-body system will exhibit nonlinear threshold behavior of the form (E-ET)12, where E is the applied and ET is the threshold electric field. Evidence is presented, based on molecular dynamics calculations on a model for sliding charge-density waves in an impure lattice, that the current versus field curve will become concave upward, but will still have a well defined threshold field in the thermodynamic limit in qualitative agreement with experiment. It is speculated that the low-frequency noise found by Fleming and Grimes is due to the depinning and motion of a hierarchy of soliton lattices of large lattice constant which appear in any incommensurate system.

  18. 3. QUANTUM DOTS AND WELLS, MESOSCOPIC NETWORKS : Submicron charge-density-wave devices

    NASA Astrophysics Data System (ADS)

    van der Zant, H. J. S.; Markovic, N.; Slot, E.

    2001-10-01

    We review our fabrication methods to produce submicron charge-density-wave (CDW) structures and present measurements of CDW dynamics on a microscopic scale. Our data show that mesoscopic CDW dynamics is different from bulk behavior. We have studied current-conversion and found a size-effect that can not be accounted for by existing models. An explanation might be that the removal and addition of wave fronts becomes correlated in time when probe spacing is reduced below a few µm. On small segments we occasionally observe negative differential resistance in the I(V) characteristics and sometimes the resistance may even become negative. We believe that the interplay between CDW deformations (strain) and quasi-particles may yield non-equilibrium effects that play a crucial role in this new phenomenon. No detailed theoretical calculations are available. Our measurements clearly show the need of a microscopic model for CDW dynamics.

  19. Possibility of charge density wave transition in a SrPt2Sb2 superconductor.

    PubMed

    Ibuka, Soshi; Imai, Motoharu

    2016-04-27

    The first-order transition at T 0  =  270 K for the platinum-based SrPt2Sb2 superconductor was investigated using x-ray diffraction and magnetic susceptibility measurements. When polycrystalline SrPt2Sb2 was cooled down through T 0, the structure was transformed from monoclinic to a modulated orthorhombic structure, and no magnetic order was formed, which illustrates the possibility of a charge density wave (CDW) transition at T 0. SrPt2Sb2 can thus be a new example to examine the interplay of CDW and superconductivity in addition to SrPt2As2, BaPt2As2, and LaPt2Si2. It is unique that the average structure of the low-temperature phase has higher symmetry than that of the high-temperature phase. PMID:27023674

  20. Drude-type conductivity of charged sphere colloidal crystals: density and temperature dependence.

    PubMed

    Medebach, Martin; Jordán, Raquel Chuliá; Reiber, Holger; Schöpe, Hans-Joachim; Biehl, Ralf; Evers, Martin; Hessinger, Dirk; Olah, Julianna; Palberg, Thomas; Schönberger, Ernest; Wette, Patrick

    2005-09-01

    We report on extensive measurements in the low-frequency limit of the ac conductivity of colloidal fluids and crystals formed from charged colloidal spheres suspended in de-ionized water. Temperature was varied in a range of 5 degrees C < Theta < 35 degrees C and the particle number density n between 0.2 and 25 microm(-3) for the larger, respectively, 2.75 and 210 microm(-3) for the smaller of two investigated species. At fixed Theta the conductivity increased linearly with increasing n without any significant change at the fluid-solid phase boundary. At fixed n it increased with increasing Theta and the increase was more pronounced for larger n. Lacking a rigorous electrohydrodynamic treatment for counterion-dominated systems we describe our data with a simple model relating to Drude's theory of metal conductivity. The key parameter is an effectively transported particle charge or valence Z(*). All temperature dependencies other than that of Z(*) were taken from literature. Within experimental resolution Z(*) was found to be independent of n irrespective of the suspension structure. Interestingly, Z(*) decreases with temperature in near quantitative agreement with numerical calculations. PMID:16178620

  1. Transport and Attenuation of Particles of Different Density and Surface Charge: A Karst Aquifer Field Study.

    PubMed

    Schiperski, Ferry; Zirlewagen, Johannes; Scheytt, Traugott

    2016-08-01

    Although karst aquifers are far more susceptible to contamination than porous aquifers, with the transport of particulate matter being an important factor, little is known about the attenuation of solutes within karst aquifers and even less about the attenuation of particulate matter. These in situ investigations have therefore aimed to systematically identify the processes that influence the transport and attenuation of particles within a karst aquifer through multitracer testing, using four different types of 1 μm fluorescent particles and the fluorescent dye uranine. Each of the types of particles used were detected at the observed spring, which drains the investigated aquifer. However, the transport behavior varied significantly between the various particles and the uranine dye, with the breakthrough of particles occurring slightly earlier than that of uranine. Attenuation was determined from the tracer recovery and attributed to filtration processes. These processes were affected by the hydrophobicity and surface charge of the particles. Carboxylated polystyrene particles with a density and surface charge comparable to pathogenic microorganisms were found to be mobile in groundwater over a distance of about 3 km. No attenuation was observed for plain silica particles. Particles with these characteristics thus pose a major threat to karst spring water as they might occur as contaminants themselves or facilitate the transport of other contaminants. PMID:27348254

  2. Charging of mesospheric particles - Implications for electron density and particle coagulation

    NASA Technical Reports Server (NTRS)

    Jensen, Eric J.; Thomas, Gary E.

    1991-01-01

    The relationship between N(e) and mesospheric aerosols near the mesopause is studied. The full distribution of charges on mesospheric aerosols is calculated, including dust and ice particles with radii ranging from 1 to 400 nm. The N(e) and ion density N(i) are obtained and ionization height profiles are calculated. The effects of dust and ice particles on N(e) and N(i) are studied for a wide range of assumed conditions. The results indicate that aerosol concentrations associated with visible polar mesospheric clouds are unlikely to cause a severe N(e) depletion. The pronounced 'bite-out' of N(e) at about 87 km in the summertime may be caused by a large concentration of small ice particles in a narrow cold layer near the mesosphere. Net negative charge on mesospheric aerosols may severely inihibit coagulation, so that mesospheric dust would not grow significantly. A higher supersaturation with respect to water vapor would be needed for heterogeneous nucleation of ice crystals.

  3. Charge density waves and local states in quasi-one-dimensional mixed valence inorganic complexes

    NASA Astrophysics Data System (ADS)

    Conradson, S. D.; Stroud, M. A.; Zietlow, M. H.; Swanson, B. I.; Baeriswyl, D.; Bishop, A. R.

    1988-02-01

    The ground state structures and local states associated with chemical defects in quasi-one-dimensional halogen ( X) bridged transition metal ( M) mixed valence solids of MX and MMX type have been studied. An adiabatic Hartree-Fock theoretical framework is presented and representative members are classified. The MX materials provide a class whose strong electron-phonon coupling usually favors a charge-density-wave (CDW) ground state. However, the coupling strength can be chemically tuned (e.g., by extension to MMX systems) or altered by pressure, driving the ground state structures towards, e.g., a bond-order-wave (BOW) phase. Electron-phonon driven self-trapped states are expected in both the CDW or BOW regimes. Resonance Raman spectra of the MMX solid K 4[Pt 2(P 2O 5H 2) 4Cl]·H 2O show, in addition to the homogeneous ground state modes, sharp new features with excitation profiles shifted to the red of the intervalence-charge-transfer (IVCT) band. We attribute these new bands to a local polaron state formed by oxidation of the Pt 2Cl chain by a chemical defect. The observed spectral characteristics of this local state are in good agreement with theoretical predictions.

  4. Surface Charge Density Determines the Efficiency of Cationic Gemini Surfactant Based Lipofection

    PubMed Central

    Ryhänen, Samppa J.; Säily, Matti J.; Paukku, Tommi; Borocci, Stefano; Mancini, Giovanna; Holopainen, Juha M.; Kinnunen, Paavo K. J.

    2003-01-01

    The efficiencies of the binary liposomes composed of 1,2-dimyristoyl-sn-glycero-3-phosphocholine and cationic gemini surfactant, (2S,3R)-2,3-dimethoxy-1,4-bis(N-hexadecyl-N,N-dimethylammonium)butane dibromide as transfection vectors, were measured using the enhanced green fluorescent protein coding plasmid and COS-1 cells. Strong correlation between the transfection efficiency and lipid stoichiometry was observed. Accordingly, liposomes with XSR−1 ≥ 0.50 conveyed the enhanced green fluorescent protein coding plasmid effectively into cells. The condensation of DNA by liposomes with XSR−1 > 0.50 was indicated by static light scattering and ethidium bromide intercalation assay, whereas differential scanning calorimetry and fluorescence anisotropy of diphenylhexatriene revealed stoichiometry dependent reorganization in the headgroup region of the liposome bilayer, in alignment with our previous Langmuir-balance study. Surface charge density and the organization of positive charges appear to determine the mode of interaction of DNA with (2S,3R)-2,3-dimethoxy-1,4-bis(N-hexadecyl-N,N-dimethylammonium)butane dibromide/1,2-dimyristoyl-sn-glycero-3-phosphocholine liposomes, only resulting in DNA condensation when XSR−1 > 0.50. Condensation of DNA in turn seems to be required for efficient transfection. PMID:12524311

  5. Quantum Tunneling of Charge-Density Waves in Quasi One-Dimensional Conductors

    NASA Astrophysics Data System (ADS)

    Miller, John Harris, Jr.

    The charge-density wave (CDW) dynamics of the linear chain compound orthorhombic TaS(,3) is characterized by extensive measurements of dc conductivity, ac admittance, direct mixing, harmonic mixing, second harmonic generation, and third harmonic generation as functions of dc bias voltage, applied frequencies, and, in some cases, the amplitude of an additional ac signal. Measurements of the direct and harmonic mixing responses of NbSe(,3) are also reported. The results are analyzed in terms of an extension of the tunneling theory of CDW depinning, proposed by John Bardeen, coupled to the theory of photon-assisted tunneling (PAT). Where possible, the results are also compared with predictions of the classical overdamped oscillator model of CDW transport. The tunneling model is shown to provide a complete and semiquantitative interpretation of the entire small -signal ac dynamics at megahertz frequencies, using only the measured dc I-V curve and an experimentally inferred frequency-voltage scaling parameter, and also accounts for much of the large-signal behavior studied thus far. The observation of both an induced ac harmonic mixing current and a third harmonic generation current whose amplitudes peak at output frequencies far below the measured "cross -over frequency" for ac conductivity agrees with the phenomenological tunneling model, but is in serious disagreement with the classical overdamped oscillator model of CDW motion. Furthermore, the absence of any observed quadrature component in the harmonic mixing response, even though the measured linear response at the applied frequencies has substantial frequency -dependent in-phase and quadrature components, is probably impossible to reconcile with any classical theory. The results reported here thus provide compelling evidence in favor of collective, coherent quantum tunneling as the mechanism of charge-density wave depinning, and indicate that macroscopic quantum effects are observed in the megahertz frequency

  6. Superconductivity in Pd-intercalated charge-density-wave rare earth poly-tellurides RETe n

    NASA Astrophysics Data System (ADS)

    He, J. B.; Wang, P. P.; Yang, H. X.; Long, Y. J.; Zhao, L. X.; Ma, C.; Yang, M.; Wang, D. M.; Shangguan, X. C.; Xue, M. Q.; Zhang, P.; Ren, Z. A.; Li, J. Q.; Liu, W. M.; Chen, G. F.

    2016-06-01

    Charge density waves (CDWs) are periodic modulations of the conduction electron density in solids, which are generally considered to remove electrons from the Fermi level, and thus preclude a superconducting state. However, in a variety of CDW materials, such as the prototypical transition metal chalcogenides, superconductivity has also been observed at very low temperature (Yokoya et al 2001 Science 294 2518; Morosan et al 2006 Nat. Phys. 2 544; Kiss et al 2007 Nat. Phys. 3 720), in which, although the two electronic correlated states are believed to occur in different parts of Fermi surface sheets derived mainly from chalcogen p-states and transition metal d-states, the nature of the relationship between them has not yet been unambiguously determined. Here we report the discovery of superconductivity in Pd-intercalated RETe n (RE = rare earth; n = 2.5, 3) CDW systems, in which the chalcogen layers alone are responsible for both superconductivity and CDW instability. Our finding could provide an ideal model system for comprehensive study of the interplay between CDW and superconductivity due to the remarkable simplicity of the electronic structure of Te planes.

  7. Correlating Thin-Film Radical Density with Charge Transport in Open-Shell Conducting Macromolecules

    NASA Astrophysics Data System (ADS)

    Hay, Martha; Jergens, Elizabeth; Boudouris, Bryan

    Within the class of radical polymers, stable open-shell species serve as the medium for charge transport by undergoing oxidation-reduction (redox) reactions. The kinetics of these reactions are rapid enough that they are not considered rate-limiting in the electronic interactions of these materials. Rather, the proximity of these radical sites is paramount as a synthetic handle. Unfortunately, controlling the density of radicals has proven challenging in radical polymer systems. Often radical functionality is imparted to a polymer, rather than polymerizing a radical-containing monomer unit. This can prove troublesome as longer reaction times, in the interest of higher radical functionality, can lead to the elimination of radicals. Thus, the consequential altering of the radical electronic interactions is not well understood. We have synthesized a series of polynorbornene-based radical monomers at controlled radical loadings such that the radical density was preserved from monomer to polymer synthesis. As such, we attribute any change in the macroscopic transport properties to a change in the spacing between radical sites. These results elucidate the role of radical site distribution on the electronic performance of nitroxide-based radical polymers.

  8. Charge Energy Transport in Hopping Systems with Rapidly Decreasing Density of States

    NASA Astrophysics Data System (ADS)

    Mendels, Dan; Organic Electronics Group Technion Team

    2014-03-01

    An accurate description of the carrier hopping topology in the energy domain of hopping systems incorporating a rapidly decreasing density of states and the subsequent energetic position of these systems' so called effective conduction band is crucial for rationalizing and quantifying these systems' thermo-electric properties, doping related phenomena and carrier gradient effects such as the emergence of the General Einstein Relation under degenerate conditions. Additionally, as will be shown, the 'mobile' carriers propagating through the system can have excess energies reaching 0.3eV above the system quasi-Fermi energy. Hence, since these mobile carriers are most prone to reach systems interfaces and interact with oppositely charged carriers, their excess energy should be considered in determining the efficiencies of energy dependent processes such as carrier recombination and exciton dissociation. In light of the stated motivations, a comprehensive numerical and analytical study of the topology of hopping in the energetic density of such systems (i.e. the statistics regarding which energy values carriers visit most and in what manner) was implemented and the main statistical features of the hopping process that determine the position in energy of the system's effective conduction band were distilled. The obtained results also help shed light on yet to be elucidated discrepancies between predictions given by the widely employed transport energy concept and Monte Carlo simulations.

  9. Nanoparticles superficial density of charge in electric double-layered magnetic fluid: A conductimetric and potentiometric approach

    NASA Astrophysics Data System (ADS)

    Campos, A. F. C.; Tourinho, F. A.; da Silva, G. J.; Lara, M. C. F. L.; Depeyrot, J.

    2001-09-01

    We analyze potentiometric and conductimetric measurements simultaneously performed on Electric Double-Layer Magnetic Fluid based on cobalt ferrite nanoparticles, in order to obtain the pH-dependence of the particle surface charge density. We propose a mechanism for the charging of the particle surface. This model considers the ferrofluid solution as a mixture of strong and weak diprotic acids. We show how an exact analytical treatment involving proton transfer between the particle surface and the bulk solution allows the construction of a speciation diagram of the charged superficial sites. The saturation value of the superficial density of charge is found to be equal to 0.326 ± 0.065 C m^{-2}.

  10. Effect of spin-orbit nuclear charge density corrections due to the anomalous magnetic moment on halonuclei

    SciTech Connect

    Ong, A.; Berengut, J. C.; Flambaum, V. V.

    2010-07-15

    In this paper we consider the contribution of the anomalous magnetic moments of protons and neutrons to the nuclear charge density. We show that the spin-orbit contribution to the mean-square charge radius, which has been neglected in recent nuclear calculations, can be important in light halonuclei. We estimate the size of the effect in helium, lithium, and beryllium nuclei. It is found that the spin-orbit contribution represents a approx2% correction to the charge density at the center of the {sup 7}Be nucleus. We derive a simple expression for the correction to the mean-square charge radius due to the spin-orbit term and find that in light halonuclei it may be larger than the Darwin-Foldy term and comparable to finite size corrections. A comparison of experimental and theoretical mean-square radii including the spin-orbit contribution is presented.

  11. Periodic charge-density modulations and gap anisotropy in chiral d+id and f-wave superconductors

    NASA Astrophysics Data System (ADS)

    Zuo, Xian-Jun; Zhou, Yuan

    2015-03-01

    We identify a novel type of periodic charge-density modulation in triangular-lattice materials near an incommensurate filling. These charge modulations are suppressed by a strong pairing interaction, leaving the pairing modulations with the same periodicity. We also explore the competition between charge-density waves and superconductivity in chiral d+id or f-wave superconductors, and we discuss the implications for cobaltate and organic superconductors. Furthermore, we self-consistently calculate the local density of states around impurities and show that the gap anisotropy of the chiral d+id state is doping-dependent, which naturally explains the close-to-nodal gap features of cobaltate superconductors as indicated by experiments.

  12. The effect of the charge density of microemulsion droplets on the bending elasticity of their amphiphilic film

    NASA Astrophysics Data System (ADS)

    Farago, B.; Gradzielski, M.

    2001-06-01

    Oil-in-water (O/W) microemulsion droplets have been investigated with respect to the effect of the electric charge density on the bending elasticity of the amphiphilic film. For this an originally uncharged microemulsion system became charged by the substitution of the nonionic by an ionic surfactant (up to 5 mol %). The sum of the bending constants, 2κ+κ¯, has been determined from the polydispersity index p of the droplets and alternatively from the macroscopic interfacial tension γ together with the maximum particle radius Rm. p and Rm were measured by means of small-angle neutron scattering (SANS) experiments in the shell contrast. Neutron spin echo (NSE) has been employed to measure directly the dynamics of the shape fluctuations of the droplets. This method enables a separate determination of κ on its own. It is found that the effect of the increasing charge density leads only to a fairly small increase for the sum of the bending constants 2κ+κ¯. Also the change of the ionic strength for a charged microemulsion system has almost no influence on this sum. NSE measurements show no measurable difference in the dynamics of the charged and uncharged system leading to the conclusion that not only the sum but separately the two bending constants stay within experimental error unchanged. This experimental observation is in contrast to simple electrostatic theories that would predict a much more pronounced influence of the electric charge density on the bending properties of the amphiphilic film.

  13. Evidence for a Peierls phase-transition in a three-dimensional multiple charge-density waves solid

    PubMed Central

    Mansart, Barbara; Cottet, Mathieu J. G.; Penfold, Thomas J.; Dugdale, Stephen B.; Tediosi, Riccardo; Chergui, Majed; Carbone, Fabrizio

    2012-01-01

    The effect of dimensionality on materials properties has become strikingly evident with the recent discovery of graphene. Charge ordering phenomena can be induced in one dimension by periodic distortions of a material’s crystal structure, termed Peierls ordering transition. Charge-density waves can also be induced in solids by strong coulomb repulsion between carriers, and at the extreme limit, Wigner predicted that crystallization itself can be induced in an electrons gas in free space close to the absolute zero of temperature. Similar phenomena are observed also in higher dimensions, but the microscopic description of the corresponding phase transition is often controversial, and remains an open field of research for fundamental physics. Here, we photoinduce the melting of the charge ordering in a complex three-dimensional solid and monitor the consequent charge redistribution by probing the optical response over a broad spectral range with ultrashort laser pulses. Although the photoinduced electronic temperature far exceeds the critical value, the charge-density wave is preserved until the lattice is sufficiently distorted to induce the phase transition. Combining this result with ab initio electronic structure calculations, we identified the Peierls origin of multiple charge-density waves in a three-dimensional system for the first time. PMID:22451898

  14. Void structure and density change of vanadium-base alloys irradiated in the dynamic helium charging experiment

    SciTech Connect

    Chung, H.M.; Nowicki, L.; Gazda, J.

    1995-04-01

    The objective of this work is to determine void structure, distribution, and density changes of several promising vanadium-base alloys irradiated in the Dynamic Helium Charging Experiment (DHCE). Combined effects of dynamically charged helium and neutron damage on density change, void distribution, and microstructural evolution of V-4Cr-4Ti alloy have been determined after irradiation to 18-31 dpa at 425-600{degree}C in the DHCE, and the results compared with those from a non-DHCE in which helium generation was negligible.

  15. Snapshots of cooperative atomic motions in the optical suppression of charge density waves.

    PubMed

    Eichberger, Maximilian; Schäfer, Hanjo; Krumova, Marina; Beyer, Markus; Demsar, Jure; Berger, Helmuth; Moriena, Gustavo; Sciaini, Germán; Miller, R J Dwayne

    2010-12-01

    Macroscopic quantum phenomena such as high-temperature superconductivity, colossal magnetoresistance, ferrimagnetism and ferromagnetism arise from a delicate balance of different interactions among electrons, phonons and spins on the nanoscale. The study of the interplay among these various degrees of freedom in strongly coupled electron-lattice systems is thus crucial to their understanding and for optimizing their properties. Charge-density-wave (CDW) materials, with their inherent modulation of the electron density and associated periodic lattice distortion, represent ideal model systems for the study of such highly cooperative phenomena. With femtosecond time-resolved techniques, it is possible to observe these interactions directly by abruptly perturbing the electronic distribution while keeping track of energy relaxation pathways and coupling strengths among the different subsystems. Numerous time-resolved experiments have been performed on CDWs, probing the dynamics of the electronic subsystem. However, the dynamics of the periodic lattice distortion have been only indirectly inferred. Here we provide direct atomic-level information on the structural dynamics by using femtosecond electron diffraction to study the quasi two-dimensional CDW system 1T-TaS(2). Effectively, we have directly observed the atomic motions that result from the optically induced change in the electronic spatial distribution. The periodic lattice distortion, which has an amplitude of ∼0.1 Å, is suppressed by about 20% on a timescale (∼250 femtoseconds) comparable to half the period of the corresponding collective mode. These highly cooperative, electronically driven atomic motions are accompanied by a rapid electron-phonon energy transfer (∼350 femtoseconds) and are followed by fast recovery of the CDW (∼4 picoseconds). The degree of cooperativity in the observed structural dynamics is remarkable and illustrates the importance of obtaining atomic-level perspectives of the

  16. Modeling of Optical Waveguide Poling and Thermally Stimulated Discharge (TSD) Charge and Current Densities for Guest/Host Electro Optic Polymers

    NASA Technical Reports Server (NTRS)

    Watson, Michael D.; Ashley, Paul R.; Abushagur, Mustafa

    2004-01-01

    A charge density and current density model of a waveguide system has been developed to explore the effects of electric field electrode poling. An optical waveguide may be modeled during poling by considering the dielectric charge distribution, polarization charge distribution, and conduction charge generated by the poling field. These charge distributions are the source of poling current densities. The model shows that boundary charge current density and polarization current density are the major source of currents measured during poling and thermally stimulated discharge These charge distributions provide insight into the poling mechanisms and are directly related to E(sub A), and, alpha(sub r). Initial comparisons with experimental data show excellent correlation to the model results.

  17. Charge Density Waves in the bulk and mono-layer VSe2

    NASA Astrophysics Data System (ADS)

    Chan, Yang-Hao; Wei, Ching-Ming; Chou, Mei-Yin

    Charge density waves (CDWs) are widely observed in the layered transition-metal dichalcogenides (TMDs). With the capability of preparing atomically thin samples in the experiment, the underlying mechanism of the formation of CDWs and the role played by dimensionality in TMDs can now be studied in great detail. We present the first-principles calculations on bulk and mono-layer VSe2. Our results agree with the experimental findings that the dominant CDW phase has a 4x4x3 supercell structure in the bulk system. Electronic structure calculations suggest Fermi-surface nesting is a relevant mechanism. On the other hand, we find a new 3√{ {} 3 } ×√{ {} 3 } CDW phase as the lowest energy structure in the mono-layer case induced by strong electron-phonon interaction. We also find that substantial hole doping leads to a CDW-superconducting (SC) phase transition. The SC transition temperature is predicted to be higher than that of the bulk from our first-principles calculations.

  18. Persistent order due to transiently enhanced nesting in an electronically excited charge density wave

    DOE PAGESBeta

    Rettig, L.; Cortés, R.; Chu, J. -H.; Fisher, I. R.; Schmitt, F.; Moore, R. G.; Shen, Z. -X.; Kirchmann, P. S.; Wolf, M.; Bovensiepen, U.

    2016-01-25

    Non-equilibrium conditions may lead to novel properties of materials with broken symmetry ground states not accessible in equilibrium as vividly demonstrated by non-linearly driven mid-infrared active phonon excitation. Potential energy surfaces of electronically excited states also allow to direct nuclear motion, but relaxation of the excess energy typically excites fluctuations leading to a reduced or even vanishing order parameter as characterized by an electronic energy gap. Here, using femtosecond time-and angle-resolved photoemission spectroscopy, we demonstrate a tendency towards transient stabilization of a charge density wave after near-infrared excitation, counteracting the suppression of order in the non-equilibrium state. Analysis of themore » dynamic electronic structure reveals a remaining energy gap in a highly excited transient state. In conclusion, our observation can be explained by a competition between fluctuations in the electronically excited state, which tend to reduce order, and transiently enhanced Fermi surface nesting stabilizing the order.« less

  19. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    PubMed Central

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. v.; Forgan, E. M.; Hayden, S M

    2016-01-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ∼0.123, we find that a field (B∼10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B∼15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested. PMID:27146255

  20. X-ray Diffuse Scattering Study of the Pinning of Charge Density Waves

    NASA Astrophysics Data System (ADS)

    Ravy, Sylvain; Rouzière, Stéphan; Moret, Roger; Pouget, Jean-Paul

    1997-03-01

    We have used the X-ray "White Line" interference effect(S. Ravy and J.-P Pouget, J. Phys. (France), 3, 109 (1993)) to study the pinning of 2k_f-charge density wave (CDW) in the blue bronze K_0.3MoO3 and the transition metal trichalcogenide NbSe_3. When a CDW is pinned to impurities, the coherence between the position of the impurity and the phase of the periodic lattice distortion associated to the CDW gives rise to an asymmetry of the intensity of the pair of G+2kf and G-2kf satellite reflections. In organic systems like TTF-TCNQ, a huge asymmetry has been observed in the high temperature fluctuating phase(S. Brazovskii et al, accepted in Phys. Rev. B). This asymmetry is weaker in inorganic materials. It shows that in Vanadium-doped blue bronzes and Titanium-doped NbSe_3, the pinning is strong, while in Tungsten-doped blue bronzes, a more subtle situation occurs. Moreover, the sense of the asymmetry allows us to determine the phase of the CDW at the impurity site. This phase in found to be consistent with an electronic pinning of the CDW. In blue bronzes, synchrotron radiation study of the asymmetry of the satellite profiles gives evidence for a deformation of the CDW-phase around the impurity.

  1. First-principles studies on the charge density wave in uranium

    NASA Astrophysics Data System (ADS)

    Qiu, Ruizhi; Lu, Haiyan; Ao, Bingyun; Tang, Tao; Chen, Piheng

    2016-06-01

    The charge density wave (CDW) state of α-U (called {α1} -U) was studied through a first-principles total-energy minimization using the conjugate gradient algorithm. The optimized crystal structure of {α1} -U was found to have the space group Pbnm, which was proposed in the earlier Landau-type theory and is isostructural with the α-Np structure. In particular, the changes in the lattice parameters of Pbnm-U with respect to α-U are consistent with the experimental observations. In addition, the energetic stability of Pbnm-U with respect to α-U was confirmed by enthalpy calculations, and the value of the critical pressure in the pressure-induced quantum transition from Pbnm-U to α-U is in good agreement with the experimental result. Moreover, the phonon calculation verified the dynamical instability of α-U and the stability of Pbnm-U. Finally, the calculated electronic structures exhibit features of the CDW state.

  2. Magnetic fields produced by rotating symmetrical bodies with homogeneous surface charge density

    NASA Astrophysics Data System (ADS)

    Espejel-Morales, R.; Murguía-Romero, G.; Calles, A.; Cabrera-Bravo, E.; Morán-López, J. L.

    2016-07-01

    We present a numerical calculation for the stationary magnetic field produced by different rotating bodies with homogeneous and constant surface charge density. The calculation is done by superposing the magnetic field produced by a set of loops of current which mimic the magnetic field produced by belts of current defined by slices of fixed width. We consider the cases of a sphere, ellipsoids, open and closed cylinders and a combination of these in a dumbbell-like shell. We also plot their magnetic field lines using a technique that make use of the Runge–Kutta fourth-order method. Up to our knowledge, the case of closed cylinders was not calculated before. In contrast to previous results, we find that the magnetic field inside finite hollow bodies is homogeneous only in the case of a sphere. This is consequence of the fact that, for the sphere, the surface of any slice taken perpendicularly to the rotation axis, depends only on its thickness, like in the case of an infinite cylinder.

  3. The Peierls instability and charge density wave in one-dimensional electronic conductors

    NASA Astrophysics Data System (ADS)

    Pouget, Jean-Paul

    2016-03-01

    We review salient structural and electronic features associated with the concomitant Peierls-charge density wave (CDW) instabilities observed in most one-dimensional (1D) inorganic and organic electronic conductors. First of all, the genesis of these concepts is placed in an historical perspective. We then present basic experimental facts supporting the general description of these 1D electron-phonon coupled systems developed in the 1970s. In this framework we shall consider in particular the role of 1D fluctuations on both lattice and electronic degrees of freedom, and of the inter-chain Coulomb coupling between CDWs in stabilizing in 3D the Peierls transition at finite temperature. We also clarify, in relation with experimental findings, the various conditions of adiabaticity of the electron-phonon coupling. Finally we illustrate by recent structural measurements the pioneering work of Jacques Friedel on CDW elasticity and plasticity and CDW pinning to defects through the appearance of Friedel oscillations. xml:lang="fr"

  4. Density functional investigation of the electronic structure and charge transfer excited states of a multichromophoric antenna

    NASA Astrophysics Data System (ADS)

    Basurto, Luis; Zope, Rajendra R.; Baruah, Tunna

    2016-05-01

    We report an electronic structure study of a multichromophoric molecular complex containing two of each borondipyrromethane dye, Zn-tetraphenyl-porphyrin, bisphenyl anthracene and a fullerene. The snowflake shaped molecule behaves like an antenna capturing photon at different frequencies and transferring the photon energy to the porphyrin where electron transfer occurs from the porphyrin to the fullerene. The study is performed within density functional formalism using large polarized Guassian basis sets (12,478 basis functions in total). The energies of the HOMO and LUMO states in the complex, as adjudged by the ionization potential and the electron affinity values, show significant differences with respect to their values in participating subunits in isolation. These differences are also larger than the variations of the ionization potential and electron affinity values observed in non-bonded C60-ZnTPP complexes in co-facial arrangement or end-on orientations. An understanding of the origin of these differences is obtained by a systematic study of the effect of structural strain, the presence of ligands, the effect of orbital delocalization on the ionization energy and the electron affinity. Finally, a few lowest charge transfer energies involving electronic transitions from the porphyrin component to the fullerene subunit of the complex are predicted.

  5. Direct Observation of Chiral Topological Solitons in 1D Charge-Density Waves

    NASA Astrophysics Data System (ADS)

    Kim, Tae-Hwan; Cheon, Sangmo; Lee, Sung-Hoon; Yeom, Han Woong

    2015-03-01

    Macroscopic and classical solitons are easily and ubiquitously found, from tsunami to blood pressure pulses, but those in microscopic scale are hard to observe. While the existence of such topological solitons were predicted theoretically and evidenced indirectly by the transport and infrared spectroscopy measurements, the direct observation has been hampered by their high mobility and small dimension. In this talk, we show direct observation of topological solitons in the quasi-1D charge-density wave (CDW) ground state of indium atomic wires, which are consisting of interacting double Peierls chains. Such solitons exhibit a characteristic spatial variation of the CDW amplitudes as expected from the electronic structure. Furthermore, these solitons have an exotic hidden topology originated by topologically different 4-fold degenerate CDW ground states. Their exotic topology leads to the chirality of 1D topological solitons through interaction between two solitons in the double Peierls chains. Detailed scanning tunneling microscopy and spectroscopy reveal their chiral nature at the atomic scale. This work paves the avenue toward the microscopic exploitation of the peculiar properties of nanoscale chiral solitons.

  6. Resonant Enhancement of Charge Density Wave Diffraction in the Rare-Earth Tri-Tellurides

    SciTech Connect

    Lee, W.S.; Sorini, A.P.; Yi, M.; Chuang, Y.D.; Moritz, B.; Yang, W.L.; Chu, J.-H.; Kuo, H.H.; Gonzalez, A.G.Cruz; Fisher, I.R.; Hussain, Z.; Devereau, T.P.; Shen, Z.X.

    2012-05-15

    We performed resonant soft X-ray diffraction on known charge density wave (CDW) compounds, rare earth tri-tellurides. Near the M{sub 5} (3d - 4f) absorption edge of rare earth ions, an intense diffraction peak is detected at a wavevector identical to that of CDW state hosted on Te{sub 2} planes, indicating a CDW-induced modulation on the rare earth ions. Surprisingly, the temperature dependence of the diffraction peak intensity demonstrates an exponential increase at low temperatures, vastly different than that of the CDW order parameter. Assuming 4f multiplet splitting due to the CDW states, we present a model to calculate X-ray absorption spectrum and resonant profile of the diffraction peak, agreeing well with experimental observations. Our results demonstrate a situation where the temperature dependence of resonant X-ray diffraction peak intensity is not directly related to the intrinsic behavior of the order parameter associated with the electronic order, but is dominated by the thermal occupancy of the valence states.

  7. Electroosmotic transport in polyelectrolyte-grafted nanochannels with pH-dependent charge density

    NASA Astrophysics Data System (ADS)

    Chen, Guang; Das, Siddhartha

    2015-05-01

    "Smart" polyelectrolyte-grafted or "soft" nanochannels with pH-responsiveness have shown great promise for applications like manipulation of ion transport, ion sensing and selection, current rectification, and many more. In this paper, we develop a theory to study the electroosmotic transport in a polyelectrolyte-grafted (or soft) nanochannel with pH-dependent charge density. In one of our recent studies, we have identified that explicit consideration of hydrogen ion concentration is mandatory for appropriately describing the electrostatics of such systems and the resulting monomer concentration must obey a non-unique, cubic distribution. Here, we use this electrostatic calculation to study the corresponding electroosmotic transport. We establish that the effect of pH in the electroosmotic transport in polyelectrolyte-grafted nanochannels introduces two separate issues: first is the consideration of the hydrogen and hydroxyl ion concentrations in describing the electroosmotic body force, and second is the consideration of the appropriate drag force that bears the signature of this cubic monomeric distribution. Our results indicate that the strength of the electroosmotic velocity for the pH-dependent case is always smaller than that for the pH-independent case, with the extent of this difference being a function of the system parameters. Such nature of the electroosmotic transport will be extremely significant in suppressing the electroosmotic flow strength with implications in large number applications such as capillary electrophoresis induced separation, electric field mediated DNA elongation, electrophoretic DNA nanopore sequencing, and many more.

  8. Phase slippage at the interface: normal metal/sliding charge-density wave

    NASA Astrophysics Data System (ADS)

    Rideau, D.; Monceau, P.; Requardt, H.; Currat, R.; Nad, F.; Lorenzo, J. E.; Brazovskii, S.; Kirova, N.; Smilgies, D.; Grübel, G.

    2000-05-01

    Phase slippage is required at the current electrodes of quasi-one-dimensional conductors with a charge density wave (CDW) ground state for the conversion from free to condensed carriers. We have performed at the ESRF high-resolution X-ray measurements of the spatially varying shift q( x) of the CDW satellite wave vector between current contacts on a thin NbSe 3 whisker in the sliding state. Applying direct currents, we observe at 90 K a steep exponential decrease of the shift within a few hundred microns from the contact. The CDW strain profile q( x) reflects the carrier conversion process, via nucleation and growth of phase-dislocation loops. Pulsed current measurements of the shift q show important differences between pulsed and dc current data, revealing a spatially dependent relaxational behaviour of the CDW strain. Using time-resolved high spatial resolution X-ray we observe at 300 μm from the electrode a stretched exponential-type decay of the shift q( t) upon switching off the current ( T=75 K) : q(t)=q 0[ exp(-t/τ) μ] with τ=23 ms and μ=0.36.

  9. Topology of charge density and elastic properties of Ti3SiC2 polymorphs

    SciTech Connect

    Yu, Rong; Zhang, Xiao Feng; He, Lian Long; Ye, Heng Qiang

    2004-06-24

    Using an all-electron, full potential first-principles method, we have investigated the topology of charge density and elastic properties of the two polymorphs, alpha and beta, of Ti3SiC2. The bonding effect was analyzed based on Bader's quantum theory of ''atoms in molecules'' (AIM). It was found that the Ti-Si bonding effect is significantly weaker in beta than in alpha, giving less stabilizing effect for beta. The Si-C bonds, which are absent in alpha, are formed in beta and provide additional stabilizing effect for beta. In contrast to conventional thinking, there is no direction interaction between Ti atoms in both alpha and beta. The calculated elastic properties are in good agreement with the experimental results, giving the bulk modulus of about 180 GPa and the Poisson's ratio of 0.2. The beta phase is generally softer than the alpha phase. As revealed by the direction dependent Young's modulus, there is only slight elastic anisotropy in Ti3SiC2. For alpha, Young's modulus is minimum in the c direction and maximum in the directions 42o from c. For beta, the maximum lies in the c direction, in part due to the formation of Si-C bonds in this direction.

  10. Resonating valence bond and {sigma}-charge density wave phases in a benzannulated phenalenyl radical.

    SciTech Connect

    Bag, P.; Itkis, M. E.; .Pal, S. K; Donnadieu, B.; Tham, F. S.; Park, H.; Schlueter, J. A.; Siegrist, T.; Haddon, R. C.; Materials Science Division; Univ. of California of Riverside; Florida State Univ.

    2010-01-01

    We report the preparation of the first benzannulated phenalenyl neutral radical conductor (18), and we show that the compound displays unprecedented solid state behavior: the structure is dominated by two sets of intermolecular interactions: (1) a {pi}-chain structure with superimposed {pi}-overlap of the benzannulated phenalenyls along [0 0 1], and (2) an interchain overlap involving a pair of carbon atoms (C4) along [0 1 0]. The {pi}-chain-type stacking motif is reminiscent of previously reported phenalenyl radicals and the room temperature structure (space group P2/c) together with the conductivity of {sigma}{sub RT} = 0.03 S/cm and the Pauli-like magnetic susceptibility are best described by the resonating valence bond (RVB) model. The interchain interaction is unstable with respect to the formation of a {sigma}-charge density wave ({sigma}-CDW) involving pairs of C4 carbon atoms between adjacent radicals and this phase is characterized by the P2{sub 1}/c space group which involves a doubling of the unit cell along the [0 1 0] direction. The RVB and CDW phases compete for structural occupancy throughout the whole temperature range (15-293 K) with the RVB phase predominating at 15 and 293 K and the {sigma}-CDW phase achieving a maximum structural occupancy of about 60% at 150 K where it produces clearly discernible effects on the magnetism and conductivity.

  11. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x.

    PubMed

    Chang, J; Blackburn, E; Ivashko, O; Holmes, A T; Christensen, N B; Hücker, M; Liang, Ruixing; Bonn, D A; Hardy, W N; Rütt, U; Zimmermann, M V; Forgan, E M; Hayden, S M

    2016-01-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ∼0.123, we find that a field (B∼10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B∼15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested. PMID:27146255

  12. Magnetic field controlled charge density wave coupling in underdoped YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Chang, J.; Blackburn, E.; Ivashko, O.; Holmes, A. T.; Christensen, N. B.; Hücker, M.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Zimmermann, M. V.; Forgan, E. M.; Hayden, S. M.

    2016-05-01

    The application of magnetic fields to layered cuprates suppresses their high-temperature superconducting behaviour and reveals competing ground states. In widely studied underdoped YBa2Cu3O6+x (YBCO), the microscopic nature of field-induced electronic and structural changes at low temperatures remains unclear. Here we report an X-ray study of the high-field charge density wave (CDW) in YBCO. For hole dopings ~0.123, we find that a field (B~10 T) induces additional CDW correlations along the CuO chain (b-direction) only, leading to a three-dimensional (3D) ordered state along this direction at B~15 T. The CDW signal along the a-direction is also enhanced by field, but does not develop an additional pattern of correlations. Magnetic field modifies the coupling between the CuO2 bilayers in the YBCO structure, and causes the sudden appearance of the 3D CDW order. The mirror symmetry of individual bilayers is broken by the CDW at low and high fields, allowing Fermi surface reconstruction, as recently suggested.

  13. Three-dimensional charge density wave order in YBCO at high magnetic field

    NASA Astrophysics Data System (ADS)

    Lee, Wei-Sheng

    Charge density wave (CDW) correlations have been shown to universally exist in cuprate superconductors. However, their nature at high magnetic fields, e . g . inferred from nuclear magnetic resonance, Hall coefficient, and sound velocity measurements, is distinct from that measured by x-ray scattering at zero and low fields. In this talk, I will discuss our recent experiment which combines a pulsed magnet with an x-ray free electron laser to characterize the CDW in YBa2Cu3O6.67 via x-ray scattering in fields up to 28 Tesla. While the zero-field CDW order, which develops below ~150 K, is essentially two dimensional, a three-dimensionally ordered CDW emerges at magnetic fields beyond 15 Tesla and at temperatures below the zero-field superconducting transition temperature. While the two CDW arrange differently along the c-axis, they share the same incommensurate periodicity in the CuO2plane. Our observations imply that the two forms of CDW and high-temperature superconductivity are intimately linked.

  14. Phenalene-phosphazene complexes: Effect of exocyclic charge densities on the cyclotriphosphazene ring system

    SciTech Connect

    Haddon, R.C.; Chichester-Hicks, S.V.; Mayo, S.L.

    1988-06-01

    The synthesis and properties of a new series of 1,9-diamino-substituted phenalene complexes of the cyclotriphosphazene ring system is described. One of the compounds is shown to be amphoteric, and this behavior allows an examination of the response of the phosphazene linkage to variations in exocyclic charge density at the spiro center in a plane perpendicular to the cyclotriphosphazene ring system. /sup 31/P NMR spectroscopy indicates that substituent lone pairs with this orientation are not effective in long-range delocalization within the phosphazene linkage (in accord with their theoretical model of spiro delocalization). An x-ray crystal structure of one compound (7) identifies the presence of clathrated molecules of chloroform together with doubly hydrogen-bonded pairs of the phenalene-phosphazene complexes in the lattice. Crystal data for 7 (C/sub 13/H/sub 8/Cl/sub 4/N/sub 5/P/sub 3/ /times/ CHCl/sub 3/): monoclinic space group P2/sub 1//c, a = 12.401 (4) /angstrom/, b = 28.404 (6) /angstrom/, c = 12.962 (3) /angstrom/, /beta/ = 91.76 (2)/degree/, V = 4564 (2) /angstrom//sup 3/, Z = 8, R = 0.050 for 4525 reflections. 24 references, 3 figures, 7 tables.

  15. Scanning tunnelling microscopy of charge-density waves in transition metal chalcogenides

    NASA Astrophysics Data System (ADS)

    Coleman, R. V.; Giambattista, B.; Hansma, P. K.; Johnson, A.; McNairy, W. W.; Slough, C. G.

    1988-11-01

    We have used scanning tunnelling microscopes (STMs) operating at liquid helium and liquid nitrogen temperatures to image the charge-density waves (CDWs) in transition metal chalcogenides. The layer structure dichalcogenides TaSe2, TaS2, NbSe2, VSe2, TiSe2 and TiS2 have been studied including representative polytype phases such as 1T, 2H and 4Hb. Experimental results are presented for the complete range of CDW amplitudes and structures observed in these materials. In most cases both the CDW and the surface atomic structure have been simultaneously imaged. Results on the trichalcogenide NbSe3 are also included.The formation of the CDW along with the associated periodic lattice distortion gaps the Fermi surface (FS) and modifies the local density-of-states (LDOS) detected by the tunnelling process. The tunnelling microscopes have been operated mostly in the constant current mode which maps the LDOS at the position of the tunnelling tip. The relative amplitudes and profiles of the CDW superlattice and the atomic lattice have been measured and confirm on an atomic scale the CDW structures predicted by X-ray, electron and neutron diffraction. The absolute STM deflections are larger than expected for the CDW induced modifications of the LDOS above the surface and possible enhancement mechanisms are reviewed.In the 2H trigonal prismatic coordination phases the CDWs involve a relatively small charge transfer and the atomic structure dominates the STM images. In the 1T octahedral coordination phases the charge transfer is large and the CDW structure dominates the STM image with an anomalously large enhancement of the STM profile. Systematic comparison of the STM profiles with band structure and FS information is included.In the case of the 4Hb mixed coordination phases at the lowest temperatures two nearly independent CDWs form in alternate sandwiches. STM studies on 4Hb crystals with both octahedral and trigonal prismatic surface sandwiches have been carried out. The STM

  16. The surface charge density of plant cell membranes: an attempt to resolve conflicting values for intrinsic s.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The electrical potentials at membrane surfaces (Psi) may be computed with electrostatic models incorporating the intrinsic surface charge density of the membrane (Sigma), the ion composition of the bathing medium, and ion binding to the membrane. Ion activities at membrane surfaces may be computed ...

  17. Molecular-scale quantitative charge density measurement of biological molecule by frequency modulation atomic force microscopy in aqueous solutions

    NASA Astrophysics Data System (ADS)

    Umeda, Kenichi; Kobayashi, Kei; Oyabu, Noriaki; Matsushige, Kazumi; Yamada, Hirofumi

    2015-07-01

    Surface charge distributions on biological molecules in aqueous solutions are essential for the interactions between biomolecules, such as DNA condensation, antibody-antigen interactions, and enzyme reactions. There has been a significant demand for a molecular-scale charge density measurement technique for better understanding such interactions. In this paper, we present the local electric double layer (EDL) force measurements on DNA molecules in aqueous solutions using frequency modulation atomic force microscopy (FM-AFM) with a three-dimensional force mapping technique. The EDL forces measured in a 100 mM KCl solution well agreed with the theoretical EDL forces calculated using reasonable parameters, suggesting that FM-AFM can be used for molecular-scale quantitative charge density measurements on biological molecules especially in a highly concentrated electrolyte.

  18. Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM)

    PubMed Central

    Netzel, Jeanette; van Smaalen, Sander

    2009-01-01

    Charge densities have been determined by the Maximum Entropy Method (MEM) from the high-resolution, low-temperature (T ≃ 20 K) X-ray diffraction data of six different crystals of amino acids and peptides. A comparison of dynamic deformation densities of the MEM with static and dynamic deformation densities of multipole models shows that the MEM may lead to a better description of the electron density in hydrogen bonds in cases where the multipole model has been restricted to isotropic displacement parameters and low-order multipoles (l max = 1) for the H atoms. Topological properties at bond critical points (BCPs) are found to depend systematically on the bond length, but with different functions for covalent C—C, C—N and C—O bonds, and for hydrogen bonds together with covalent C—H and N—H bonds. Similar dependencies are known for AIM properties derived from static multipole densities. The ratio of potential and kinetic energy densities |V(BCP)|/G(BCP) is successfully used for a classification of hydrogen bonds according to their distance d(H⋯O) between the H atom and the acceptor atom. The classification based on MEM densities coincides with the usual classification of hydrogen bonds as strong, intermediate and weak [Jeffrey (1997) ▶. An Introduction to Hydrogen Bonding. Oxford University Press]. MEM and procrystal densities lead to similar values of the densities at the BCPs of hydrogen bonds, but differences are shown to prevail, such that it is found that only the true charge density, represented by MEM densities, the multipole model or some other method can lead to the correct characterization of chemical bonding. Our results do not confirm suggestions in the literature that the promolecule density might be sufficient for a characterization of hydrogen bonds. PMID:19767685

  19. Spin-Fluctuation-Driven Nematic Charge-Density Wave in Cuprate Superconductors: Impact of Aslamazov-Larkin Vertex Corrections.

    PubMed

    Yamakawa, Youichi; Kontani, Hiroshi

    2015-06-26

    We present a microscopic derivation of the nematic charge-density wave (CDW) formation in cuprate superconductors based on the three-orbital d-p Hubbard model by introducing the vertex correction (VC) into the charge susceptibility. The CDW instability at q=(Δ(FS),0), (0,Δ(FS)) appears when the spin fluctuations are strong, due to the strong charge-spin interference represented by the VC. Here, Δ(FS) is the wave number between the neighboring hot spots. The obtained spin-fluctuation-driven CDW is expressed as the "intra-unit-cell orbital order" accompanied by the charge transfer between the neighboring atomic orbitals, which is actually observed by the scanning tunneling microscope measurements. We predict that the cuprate CDW and the nematic orbital order in Fe-based superconductors are closely related spin-fluctuation-driven phenomena. PMID:26197139

  20. Origin of charge density at LaAlO3-on-SrTiO3 heterointerfacespossibility of intrinsic doping

    SciTech Connect

    Siemons, W.

    2010-04-29

    As discovered by Ohtomo et al., a large sheet charge density with high mobility exists at the interface between SrTiO{sub 3} and LaAlO{sub 3}. Based on transport, spectroscopic and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies introduced by the pulsed laser deposition process used by all researchers to date to make these samples is the source of the large carrier densities. Annealing experiments show a limiting carrier density. We also present a model that explains the high mobility based on carrier redistribution due to an increased dielectric constant.

  1. Kinetic theory of current and density drift instabilities with weak charged-neutral collisions. [in space plasmas

    NASA Technical Reports Server (NTRS)

    Gary, S. P.

    1984-01-01

    This paper describes the linear kinetic theory of electrostatic instabilities driven by a density gradient drift and a magnetic-field-aligned current in a plasma with weak charged neutral collisions. The configuration is that of a uniform magnetic field B, a weak, uniform density gradient in the x direction and a weak, uniform electric field in the z direction. Collisions are represented by the BGK model. The transition from the (kinetic) universal density drift instability to the (fluidlike) current convective instability is studied in detail, and the short wavelength properties of the latter mode are investigated.

  2. Competition between excitonic charge and spin density waves: Influence of electron-phonon and Hund's rule couplings

    NASA Astrophysics Data System (ADS)

    Kaneko, Tatsuya; Zenker, Bernd; Fehske, Holger; Ohta, Yukinori

    2015-09-01

    We analyze the stability of excitonic ground states in the two-band Hubbard model with additional electron-phonon and Hund's rule couplings using a combination of mean-field and variational cluster approaches. We show that both the interband Coulomb interaction and the electron-phonon interaction will cooperatively stabilize a charge density wave (CDW) state which typifies an "excitonic" CDW if predominantly triggered by the effective interorbital electron-hole attraction or a "phononic" CDW if mostly caused by the coupling to the lattice degrees of freedom. By contrast, the Hund's rule coupling promotes an excitonic spin density wave. We determine the transition between excitonic charge and spin density waves and comment on a fixation of the phase of the excitonic order parameter that would prevent the formation of a superfluid condensate of excitons. The implications for exciton condensation in several material classes with strongly correlated electrons are discussed.

  3. The determination of Si-SiO{sub 2} interface trap density in irradiated four-terminal VDMOSFETS using charge pumping

    SciTech Connect

    Witczak, S.C.; Galloway, K.F.; Schrimpf, R.D.; Brews, J.R.; Titus, J.L.; Prevost, G.

    1996-12-01

    The utility of charge pumping to measure Si-SiO{sub 2} interface trap density in irradiated four-terminal VDMOSFETs is demonstrated. A modification of the conventional charge pumping approach is employed, where recombination of charge through interface traps in the neck region is measured in the drain. Three components of drain current resulting from the charge pumping measurement are identified. When the device is properly biased, charge pumping current can be separated from the other components of drain current and modeled over a wide range of interface trap densities using standard charge pumping theory. When sources of error are accounted for, radiation-induced interface trap densities measured with charge pumping are in good quantitative agreement with those estimated with the midgap charge separation and subthreshold hump techniques.

  4. Multiple charge density wave transitions in the antiferromagnets R NiC2 (R =Gd ,Tb)

    NASA Astrophysics Data System (ADS)

    Shimomura, S.; Hayashi, C.; Hanasaki, N.; Ohnuma, K.; Kobayashi, Y.; Nakao, H.; Mizumaki, M.; Onodera, H.

    2016-04-01

    X-ray scattering and electrical resistivity measurements were performed on GdNiC2 and TbNiC2. We found a set of satellite peaks characterized by q1=(0.5 ,η ,0 ) below T1, at which the resistivity shows a sharp inflection, suggesting the charge density wave (CDW) formation. The value of η decreases with decreasing temperature below T1, and then a transition to a commensurate phase with q1 C=(0.5 ,0.5 ,0 ) takes place. The diffuse scattering observed above T1 indicates the presence of soft phonon modes associated with CDW instabilities at q1 and q2=(0.5 ,0.5 ,0.5 ) . The long-range order given by q2 is developed in addition to that given by q1 C in TbNiC2, while the short-range correlation with q2 persists even at 6 K in GdNiC2. The amplitude of the q1 C lattice modulation is anomalously reduced below an antiferromagnetic transition temperature TN in GdNiC2. In contrast, the q2 order vanishes below TN in TbNiC2. We demonstrate that R NiC2 (R = rare earth) compounds exhibit similarities with respect to their CDW phenomena, and discuss the effects of magnetic transitions on CDWs. We offer a possible displacement pattern of the modulated structure characterized by q1 C and q2 in terms of frustration.

  5. Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2

    NASA Astrophysics Data System (ADS)

    Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; Zhang, Yi; Ryu, Hyejin; Ugeda, Miguel M.; Hussain, Zahid; Shen, Zhi-Xun; Mo, Sung-Kwan; Wong, Ed; Salmeron, Miquel B.; Wang, Feng; Crommie, Michael F.; Ogletree, D. Frank; Neaton, Jeffrey B.; Weber-Bargioni, Alexander

    2016-08-01

    We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe2 and MoS2. Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent density of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.

  6. Charge-density-based analysis of the current–voltage response of polythiophene/fullerene photovoltaic devices

    PubMed Central

    Shuttle, C. G.; Hamilton, R.; O’Regan, B. C.; Nelson, J.; Durrant, J. R.

    2010-01-01

    A key challenge for organic electronics research is to develop device models that correctly account for the structural and energetic disorder typically present in such materials. In this paper we report an approach to analyze the electrical performance of an organic electronic device based upon charge extraction measurements of charge densities and transient optoelectronic measurements of charge carrier dynamics. This approach is applied to a poly(3-hexyl thiophene) (P3HT)/6,6 phenyl C61 butyric acid methyl ester (PCBM) blend photovoltaic device. These measurements are employed to determine the empirical rate law for bimolecular recombination losses, with the energetic disorder present in the materials being accounted for by a charge-density-dependent recombination coefficient. This rate law is then employed to simulate the current/voltage curve. This simulation assumes the only mechanism for the loss of photogenerated charges is bimolecular recombination and employs no fitting parameters. Remarkably the simulation is in good agreement with the experimental current/voltage data over a wide range of operating conditions of the solar cell. We thus demonstrate that the primary determinant of both the open-circuit voltage and fill factor of P3HT∶PCBM devices is bimolecular recombination. We go on to discuss the applicability of this analysis approach to other materials systems, and particularly to emphasize the effectiveness of this approach where the presence of disorder complicates the implementation of more conventional, voltage-based analyses such as the Shockley diode equation. PMID:20823262

  7. Charge Density and Molecular Weight of Polyphosphoramidate Gene Carrier Are Key Parameters Influencing Its DNA Compaction Ability and Transfection Efficiency

    PubMed Central

    Ren, Yong; Jiang, Xuan; Pan, Deng; Mao, Hai-Quan

    2011-01-01

    A series of polyphosphoramidates (PPA) with different molecular weights (MWs) and charge densities were synthesized and examined for their DNA compaction ability and transfection efficiency. A strong correlation was observed between the transfection efficiency of PPA/DNA nanoparticles and the MW and net positive charge density of the PPA gene carriers in three different cell lines (HeLa, HEK293 and HepG2 cells). An increase in MW and/or net positive charge density of PPA carrier yielded higher DNA compaction capacity, smaller nanoparticles with higher surface charges and higher complex stability against challenges by salt and polyanions. These favorable physicochemical properties of nanoparticles led to enhanced transfection efficiency. PPA/DNA nanoparticles with the highest complex stability showed comparable transfection efficiency as PEI/DNA nanoparticles likely by compensating the low buffering capacity with higher cellular uptake and affording higher level of protection to DNA in endolysosomal compartment. The differences in transfection efficiency were not attributed by any difference in cytotoxicity among the carriers, as all nanoparticles showed minimal level of cytotoxicity under the transfection conditions. Using PPA as a model system, we demonstrated the structural dependence of transfection efficiency of polymer gene carrier. These results offer more insights into nanoparticle engineering for non-viral gene delivery. PMID:21067136

  8. Spatially resolved charge-state and current-density distributions at the extraction of an electron cyclotron resonance ion source

    SciTech Connect

    Panitzsch, Lauri; Peleikis, Thies; Stalder, Michael; Wimmer-Schweingruber, Robert F.

    2011-09-15

    In this paper we present our measurements of charge-state and current-density distributions performed in very close vicinity (15 mm) of the extraction of our hexapole geometry electron cyclotron resonance ion source. We achieved a relatively high spatial resolution reducing the aperture of our 3D-movable extraction (puller) electrode to a diameter of only 0.5 mm. Thus, we are able to limit the source of the extracted ion beam to a very small region of the plasma electrode's hole (O = 4 mm) and therefore to a very small region of the neutral plasma sheath. The information about the charge-state distribution and the current density in the plane of the plasma electrode at each particular position is conserved in the ion beam. We determined the total current density distribution at a fixed coaxial distance of only 15 mm to the plasma electrode by remotely moving the small-aperture puller electrode which contained a dedicated Faraday cup (FC) across the aperture of the plasma electrode. In a second measurement we removed the FC and recorded m/q-spectra for the different positions using a sector magnet. From our results we can deduce that different ion charge-states can be grouped into bloated triangles of different sizes and same orientation at the extraction with the current density peaking at centre. This confirms observations from other groups based on simulations and emittance measurements. We present our measurements in detail and discuss possible systematic errors.

  9. Influence of defects on the charge density wave of ([SnSe]1+δ)1(VSe2)1 ferecrystals

    DOE PAGESBeta

    Falmbigl, Matthias; Putzky, Daniel; Ditto, Jeffrey; Esters, Marco; Bauers, Sage R.; Ronning, Filip; Johnson, David C.

    2015-07-14

    A series of ferecrystalline compounds ([SnSe]1+δ)1(VSe2)1 with varying Sn/V ratios were synthesized using the modulated elemental reactant technique. Temperature-dependent specific heat data reveal a phase transition at 102 K, where the heat capacity changes abruptly. An abrupt increase in electrical resistivity occurs at the same temperature, correlated with an abrupt increase in the Hall coefficient. Combined with the magnitude and nature of the specific heat discontinuity, this suggests that the transition is similar to the charge density wave transitions in transition metal dichalcogenides. An ordered intergrowth was formed over a surprisingly wide compositional range of Sn/V ratios of 0.89 ≤more » 1 + δ ≤ 1.37. X-ray diffraction and transmission electron microscopy reveal the formation of various volume defects in the compounds in response to the nonstoichiometry. The electrical resistivity and Hall coefficient data of samples with different Sn/V ratios show systematic variation in the carrier concentration with the Sn/V ratio. There is no significant change in the onset temperature of the charge density wave transition, only a variation in the carrier densities before and after the transition. Given the sensitivity of the charge density wave transitions of transition metal dichalcogenides to variations in composition, it is very surprising that the charge density wave transition observed at 102 K for ([SnSe]1.15)1(VSe2)1 is barely influenced by the nonstoichiometry and structural defects. As a result, this might be a consequence of the two-dimensional nature of the structurally independent VSe2 layers.« less

  10. ACTIVE CATHODES FOR SUPER-HIGH POWER DENSITY SOLID OXIDE FUEL CELLS THROUGH SPACE CHARGE EFFECTS

    SciTech Connect

    Anil V. Virkar

    2004-05-17

    This report summarizes the work done during the sixth quarter of the project. Effort was directed in three areas: (1) Further development of the model on the role of connectivity on ionic conductivity of porous bodies, including the role of grain boundaries and space charge region. (2) Calculation of the effect of space charge and morphology of porous bodies on the effective charge transfer resistance of porous composite cathodes. (3) The investigation of the three electrode system for the measurement of cathodic polarization using amperometric sensors.

  11. The impact of non-uniform capsid charge density on virus assembly

    NASA Astrophysics Data System (ADS)

    Li, Siyu; Erdemci-Tandogan, Gonca; Wagner, Jef; Zandi, Roya

    Many spherical viruses efficiently encapsulate their genome into shells (capsids) with icosahedral symmetry. Under many circumstances, this process is spontaneous and is primarily driven by the electrostatic interaction between positively charged capsid proteins and negatively charged genome. Through the free energy minimization of a generic potential, we calculate the optimal encapsulated genome length. In this talk, I will present our results due to a non-uniform charge distribution on the shell and its impact on the optimal size of encapsulated genome. This work was supported by the National Science Foundation through Grant No. DMR-13-10687.

  12. Charged-Particle Pseudorapidity Density Distributions from Au+Au Collisions at (sNN) = 130 GeV

    NASA Astrophysics Data System (ADS)

    Back, B. B.; Baker, M. D.; Barton, D. S.; Betts, R. R.; Bindel, R.; Budzanowski, A.; Busza, W.; Carroll, A.; Decowski, M. P.; Garcia, E.; George, N.; Gulbrandsen, K.; Gushue, S.; Halliwell, C.; Heintzelman, G. A.; Henderson, C.; Hofman, D. J.; Hołyński, R.; Holzman, B.; Johnson, E.; Kane, J. L.; Katzy, J.; Khan, N.; Kucewicz, W.; Kulinich, P.; Lin, W. T.; Manly, S.; McLeod, D.; Michałowski, J.; Mignerey, A. C.; Mülmenstädt, J.; Nouicer, R.; Olszewski, A.; Pak, R.; Park, I. C.; Pernegger, H.; Reed, C.; Remsberg, L. P.; Reuter, M.; Roland, C.; Roland, G.; Rosenberg, L.; Sarin, P.; Sawicki, P.; Skulski, W.; Steadman, S. G.; Steinberg, P.; Stephans, G. S.; Stodulski, M.; Sukhanov, A.; Tang, J.-L.; Teng, R.; Trzupek, A.; Vale, C.; van Nieuwenhuizen, G. J.; Verdier, R.; Wadsworth, B.; Wolfs, F. L.; Wosiek, B.; Woźniak, K.; Wuosmaa, A. H.; Wysłouch, B.

    2001-09-01

    The charged-particle pseudorapidity density dNch/dη has been measured for Au+Au collisions at (sNN) = 130 GeV at RHIC, using the PHOBOS apparatus. The total number of charged particles produced for the 3% most-central Au+Au collisions for \\|η\\|<=5.4 is found to be 4200+/-470. The evolution of dNch/dη with centrality is discussed, and compared to model calculations and to data from proton-induced collisions. The data show an enhancement in charged-particle production at midrapidity, while in the fragmentation regions, the results are consistent with expectations from pp and pA scattering.

  13. Modeling and simulation of centroid and inversion charge density in cylindrical surrounding gate MOSFETs including quantum effects

    NASA Astrophysics Data System (ADS)

    Vimala, P.; Balamurugan, N. B.

    2013-11-01

    An analytical model for surrounding gate metal—oxide—semiconductor field effect transistors (MOSFETs) considering quantum effects is presented. To achieve this goal, we have used a variational approach for solving the Poissonand Schrodinger equations. This model is developed to provide an analytical expression for the inversion charge distribution function for all regions of the device operation. This expression is used to calculate the other important parameters like the inversion charge centroid, threshold voltage and inversion charge density. The calculated expressions for the above parameters are simple and accurate. The validity of this model was checked for the devices with different device dimensions and bias voltages. The calculated results are compared with the simulation results and they show good agreement.

  14. Evaluation of immunoglobulin adsorption on the hydrophobic charge-induction resins with different ligand densities and pore sizes.

    PubMed

    Lu, Hui-Li; Lin, Dong-Qiang; Gao, Dong; Yao, Shan-Jing

    2013-02-22

    Hydrophobic charge-induction chromatography (HCIC) is a novel technology for antibody purification. The ligand densities and pore properties of HCIC resins have significant effects on the separation behavior of protein, however, the understandings are quite limited. In the present work, new HCIC ligand, 2-mercapto-1-methylimidazole (MMI) was coupled to three agarose matrices with different pore sizes. A series of MMI resins with different ligand density and pore size was prepared by the control of ligand coupling. The adsorption isotherms and kinetics on the series of MMI resins were investigated with bovine serum immunoglobulin as the model IgG, and the effects of salt addition were studied. The Langmuir equation and pore diffusion model were used to fit the experimental data, and the influences of ligand density, pore size and salt addition on the saturated adsorption capacity, the dissociation constant and the effective diffusivity were discussed. It was found that the adsorption capacities and the effective pore diffusion coefficient increased with the increase of ligand density and pore size. The effects of salt addition on the adsorption behaviors were dependent on the ligand density. For low ligand density the IgG adsorption was salt-promoted, while the resins with high ligand density showed a salt-independent property. The results indicated that for a given protein the ligand density and pore size of HCIC resins should be optimized for improving the protein adsorption. PMID:23336945

  15. The Role of Charge Density and Hydrophobicity on the Biocidal Properties of Self-Protonable Polymeric Materials.

    PubMed

    Matrella, Simona; Vitiello, Carmela; Mella, Massimo; Vigliotta, Giovanni; Izzo, Lorella

    2015-07-01

    Intrinsic antimicrobial thermoplastic A(BC)n copolymers (n = 1, 2, 4), where A was poly(ethylene glycol) (PEG), BC was a random chain of methylmethacrylate (MMA), and alkyl-aminoethyl methacrylate (AAEMA), were synthesized and the antimicrobial activity and hemolyticity were evaluated on plaques obtained by casting as a function of the architecture, the N-substituent groups of the AAEMAs (methyl, ethyl, isopropyl, and tert-butyl groups) and the hydrophobic/charge density balance. Antimicrobial effectiveness and efficiency is controlled by the surface charge density and by the influence of N-alkyl groups on the surface morphology. Also interestingly, it is the absence of hemolitytic activity in all copolymers. In presence of Escherichia coli, the A(BC)2 copolymer with 40% of N-methyl groups is the most efficient, killing 91% of the bacteria already after 1.5 h. PMID:25781420

  16. Spin polarization driven by a charge-density wave in monolayer 1T-TaS2

    NASA Astrophysics Data System (ADS)

    Zhang, Qingyun; Gan, Li-Yong; Cheng, Yingchun; Schwingenschlögl, Udo

    2014-08-01

    Using first-principles calculations, we investigate the electronic and vibrational properties of monolayer T-phase TaS2. We demonstrate that a charge-density wave is energetically favorable at low temperature, similar to bulk 1T-TaS2. Electron-phonon coupling is found to be essential for the lattice reconstruction. The charge-density wave results in a strong localization of the electronic states near the Fermi level and consequently in spin polarization, transforming the material into a magnetic semiconductor with enhanced electronic correlations. The combination of inherent spin polarization with a semiconducting nature distinguishes the monolayer fundamentally from the bulk compound as well as from other two-dimensional transition metal dichalcogenides. Monolayer T-phase TaS2 therefore has the potential to enable two-dimensional spintronics.

  17. Temperature Dependence of the Magnetic Penetration Depth in the Case of the Coexistence of Charge Density Waves and Superconductivity

    NASA Astrophysics Data System (ADS)

    Eremin, M. V.; Sunyaev, D. A.

    2015-12-01

    An analytical expression for the temperature dependence of the superfluid density in the regime of the coexistence of charge density waves (CDW) and superconductivity has been derived beyond the effective mass approximation. In contrast to the previous research on this subject, possible dispersions of both order parameters have been taken into account. In particular, it was found that when the CDW gap parameter depends on the wave vector, London's type current is nonzero even above T_c , i.e., in the interval T_c

  18. Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds

    SciTech Connect

    Alouani, M.; Wilkins, J.W. ); Albers, R.C.; Wills, J.M. )

    1993-08-30

    Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.

  19. Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds

    NASA Astrophysics Data System (ADS)

    Alouani, M.; Wilkins, J. W.; Albers, R. C.; Wills, J. M.

    1993-08-01

    Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.

  20. Charged nanoparticle attraction in multivalent salt solution: A classical-fluids density functional theory and molecular dynamics study

    DOE PAGESBeta

    Salerno, K. Michael; Frischknecht, Amalie L.; Stevens, Mark J.

    2016-04-08

    Here, negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP–NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depthmore » and location of the minimum in the interaction depend strongly on the NPs’ charge. For certain parameters, the depth of the attractive well can reach 8–10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP–NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging.« less

  1. Increasing binding density of yeast cells by control of surface charge with allylamine grafting to ion modified polymer surfaces.

    PubMed

    Tran, Clara T H; Kondyurin, Alexey; Chrzanowski, Wojciech; Bilek, Marcela M M; McKenzie, David R

    2014-10-01

    Plasma immersion ion implantation (PIII) treatment of polymers creates a biointerface capable of direct covalent immobilization of biomolecules. The immobilization of protein molecules is achieved by covalent bonds formed between embedded radicals on the treated surface and amino acid side chains and cells can be immobilized through cell-wall proteins. The attachment density of negatively charged entities on a PIII treated surface is inhibited by its negative surface charge at neutral pH. To reduce the negative charge of PIII treated surfaces in phosphate buffer (pH 7.4, 11mM), we develop an effective approach of grafting allylamine monomers onto the treated surface. The results reveal reactions between allylamine and radicals on the PIII treated surface. One of these triggers polymerization, increasing the number of amine groups grafted. As a consequence, the PIII treated polystyrene surface after allylamine exposure becomes more hydrophobic and less negatively charged in phosphate buffer. Using yeast cells as an example, we have shown a significant improvement (6-15 times) of cell density immobilized on the PIII treated surface after exposure to allylamine. PMID:25092587

  2. Charged Nanoparticle Attraction in Multivalent Salt Solution: A Classical-Fluids Density Functional Theory and Molecular Dynamics Study.

    PubMed

    Salerno, K Michael; Frischknecht, Amalie L; Stevens, Mark J

    2016-07-01

    Negatively charged nanoparticles (NPs) in 1:1, 1:2, and 1:3 electrolyte solutions are studied in a primitive ion model using molecular dynamics (MD) simulations and classical density functional theory (DFT). We determine the conditions for attractive interactions between the like-charged NPs. Ion density profiles and NP-NP interaction free energies are compared between the two methods and are found to be in qualitative agreement. The NP interaction free energy is purely repulsive for monovalent counterions, but can be attractive for divalent and trivalent counterions. Using DFT, the NP interaction free energy for different NP diameters and charges is calculated. The depth and location of the minimum in the interaction depend strongly on the NPs' charge. For certain parameters, the depth of the attractive well can reach 8-10 kBT, indicating that kinetic arrest and aggregation of the NPs due to electrostatic interactions is possible. Rich behavior arises from the geometric constraints of counterion packing at the NP surface. Layering of counterions around the NPs is observed and, as secondary counterion layers form the minimum of the NP-NP interaction free energy shifts to larger separation, and the depth of the free energy minimum varies dramatically. We find that attractive interactions occur with and without NP overcharging. PMID:27057763

  3. Incorporation of charge transfer into the explicit polarization fragment method by grand canonical density functional theory

    PubMed Central

    Isegawa, Miho; Gao, Jiali; Truhlar, Donald G.

    2011-01-01

    Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi–Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi–Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. PMID:21895159

  4. De Haas-van Alphen oscillations in the charge-density wave compound lanthanum tritelluride (LaTe3)

    SciTech Connect

    Ru, N.; Borzi, R.A.; Rost, A.; Mackenzie, A.P.; Laverock, J.; Dugdale, S.B.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2009-12-14

    De Haas-van Alphen oscillations were measured in lanthanum tritelluride (LaTe{sub 3}) to probe the partially gapped Fermi surface resulting from charge density wave (CDW) formation. Three distinct frequencies were observed, one of which can be correlated with a FS sheet that is unaltered by CDW formation. The other two frequencies arise from FS sheets that have been reconstructed in the CDW state.

  5. ACTIVE CATHODES FOR SUPER-HIGH POWER DENSITY SOLID OXIDE FUEL CELLS THROUGH SPACE CHARGE EFFECTS

    SciTech Connect

    Anil V. Virkar

    2003-12-12

    This report summarizes the work done during the fourth quarter of the project. Effort was directed in two areas, namely, continued further development of the model on the role of connectivity on ionic conductivity of porous bodies, including the role of grain boundaries and space charge, and its relationship to cathode polarization; and fabrication of samaria-doped ceria porous (SDC). The work on the model development involves calculation of the effect of space charge on transport through porous bodies. Three specific cases have been examined: (1) Space charge resistivity greater than the grain resistivity, (2) Space charge resistivity equal to the grain resistivity, and (3) Space charge resistivity lower than the grain resistivity. The model accounts for transport through three regions: the bulk of the grain, the space charge region, and the structural part of the grain boundary. The effect of neck size has been explicitly incorporated. In future work, the effective resistivity will be incorporated into the effective cathode polarization resistance. The results will then be compared with experiments.

  6. ISS FPP Ionospheric Electron Density and Temperature Measurements: Results, Comparison with the IRI-90 Model, and Implications for ISS Charging

    NASA Technical Reports Server (NTRS)

    Ferguson, D. C.; Hillard, G. B.; Morton, T. L.; Personen, R.

    2003-01-01

    We give measurement results of electron temperature and electron density from the Floating Potential Probe (FPP) on the International Space Station (ISS), and relate them to the electron current collection of the ISS solar arrays and the degree of charging of ISS when its Plasma Contacting Units (PCUs) are not operating. We show that on days of high solar activity index Kp, high levels of ISS charging are significantly more probable than on days of low solar activity, due to some abnormally low morning electron temperatures. Although the FPP electron temperatures measured are almost always higher than predicted by the International Reference Ionosphere 90 model (IRI-90), it is shown that the CHAMP satellite Langmuir Probe (PLP) also shows low dawn electron temperatures on the same day as those found by FPP. It is further shown that similar high levels of predicted charging, accompanied by vxB charging on the ISS structure, could exceed the -40 V specification on ISS charging, and could be dangerous to ISS astronauts if the PCUs fail to operate.

  7. The electrostatic behavior of the bacterial cell wall using a smoothing function to describe the charge-regulated volume charge density profile.

    PubMed

    Barbosa, Nathalia S V; Lima, Eduardo R A; Tavares, Frederico W

    2015-10-01

    The Donnan potential can be observed in many biological systems due to the presence of polyelectrolytes as proteins and nucleic acids. The aim of this work was to present a useful tool to describe the fixed and charge-regulated volume charge density profile through the use of a smoothing function and to obtain the electrostatic potential profile as well as the Donnan potential of this system by solving Poisson-Boltzmann (PB) equation. When we use the smoothing function, the Donnan potential arises automatically from the solution of only one Poisson-Boltzmann equation and it is not necessary to impose this potential for treating charged system in the presence of a membrane. The electrostatic behavior across the Bacillus brevis wall considering the dependence on the ionization of the cell wall functional groups as a function of the solution pH was analyzed. An important issue was to show that potentiometric titration data could be used together with the Poisson-Boltzmann equation to predict the electrostatic behavior (e.g., zeta potential) of the bacterial cell surface. PMID:26231737

  8. Complex coacervation of hyaluronic acid and chitosan: effects of pH, ionic strength, charge density, chain length and the charge ratio.

    PubMed

    Kayitmazer, A B; Koksal, A F; Kilic Iyilik, E

    2015-11-28

    Hyaluronic acid (HA) and chitosan (CH) can form nanoparticles, hydrogels, microspheres, sponges, and films, all with a wide range of biomedical applications. This variety of phases reflects the multiple pathways available to HA/CH complexes. Here, we use turbidimetry, dynamic light scattering, light microscopy and zeta potential measurements to show that the state of the dense phase depends on the molar ratio of HA carboxyl to CH amines, and is strongly dependent on their respective degrees of ionization, α and β. Due to the strong charge complementarity between HA and CH, electrostatic self-assembly takes place at very acidic pH, but is almost unobservable at ionic strength (I) ≥ 1.5 M NaCl. All systems display discontinuity in the I-dependence of the turbidity, corresponding to a transition from coacervates to flocculates. An increase in either polymer chain length or charge density enhances phase separation. Remarkably, non-stoichiometric coacervate suspensions form at zeta potentials far away from zero. This result is attributed to the entropic effects of chain semi-flexibility as well as to the charge mismatch between the two biopolymers. PMID:26406548

  9. Salt-dependent changes of 9-aminoacridine fluorescence as a measure of charge densities of membrane surfaces.

    PubMed

    Chow, W S; Barber, J

    1980-09-01

    1. When negatively-charged membranes or particles are added to a solution containing 9-aminoacridine and only low concentrations of salts, fluorescence from the dye molecules is decreased. The quenching mechanism is a result of an increase in concentration of the positively charged dye molecule at the surface (Searle, G.F.W. and Barber, J. (1978) Biochim. Biophys. Acta 502, 309-320). 2. Fluorescence quenching is released on adding salts, the effectiveness being generally dependent on the valency of the action used: C3+ > C2+ > C+, in line with a decrease in the surface potential. 3. The differential effect of cations is analyzed according to the Gouy-Chapman theory to obtain estimates for sigma, the net charge per unit area on a number of different surfaces. 4. It was found that in some cases the estimated value of sigma was not constant for a particular membrane system, but increased with salt concentration. The variation was much diminished, though not eliminated, when more rigid surfaces were examined. 5. An alternative method based on the distribution of a divalent cation (methyl viologen) in the diffuse part of the double layer was also used to estimate the overall charge density. This technique gave values lower than those obtained from 9-aminoacridine fluorescence changes. 6. It is argued that 9-aminoacridine cations distribute near localized, charged areas of surfaces, and that the salt-dependent estimates of sigma partly reflect charge redistribution accompanying changes in electrostatic screening by cations. It appears that 9-aminoacridine is a convenient probe to monitor changes in the heterogeneity of charged membranes. PMID:7451810

  10. Stable relativistic/charge-displacement channels in ultrahigh power density (≈1021 W/cm3) plasmas

    PubMed Central

    Borisov, A. B.; Longworth, J. W.; Boyer, K.; Rhodes, C. K.

    1998-01-01

    Robust stability is a chief characteristic of relativistic/charge-displacement self-channeling. Theoretical analysis of the dynamics of this stability (i) reveals a leading role for the eigenmodes in the development of stable channels, (ii) suggests a technique using a simple longitudinal gradient in the electron density to extend the zone of stability into the high electron density/high power density regime, (iii) indicates that a situation approaching unconditional stability can be achieved, (iv) demonstrates the efficacy of the stable dynamics in trapping severely perturbed beams in single uniform channels, and (v) predicts that ≈104 critical powers can be trapped in a single stable channel. The scaling of the maximum power density with the propagating wavelength λ is shown to be proportional to λ−4 for a given propagating power and a fixed ratio of the electron plasma density to the critical plasma density. An estimate of the maximum power density that can be achieved in these channels with a power of ≈2 TW at a UV (248 nm) wavelength gives a value of ≈1021 W/cm3 with a corresponding atomic specific magnitude of ≈60 W/atom. The characteristic intensity propagating in the channel under these conditions exceeds 1021 W/cm2. PMID:9653104

  11. Non-Abelian Weizsäcker-Williams field and a two-dimensional effective color charge density for a very large nucleus

    NASA Astrophysics Data System (ADS)

    Kovchegov, Yuri V.

    1996-11-01

    We consider a very large ultrarelativistic nucleus. Assuming a simple model of the nucleus and weak coupling we find a classical solution for the gluon field of the nucleus and construct the two-dimensional color charge density for McLerran-Venugopalan model out of it. We prove that the density of states distribution, as a function of color charge density, is Gaussian, confirming the assumption made by McLerran and Venugopalan.

  12. Non-Abelian Weizs{umlt a}cker-Williams field and a two-dimensional effective color charge density for a very large nucleus

    SciTech Connect

    Kovchegov, Y.V.

    1996-11-01

    We consider a very large ultrarelativistic nucleus. Assuming a simple model of the nucleus and weak coupling we find a classical solution for the gluon field of the nucleus and construct the two-dimensional color charge density for McLerran-Venugopalan model out of it. We prove that the density of states distribution, as a function of color charge density, is Gaussian, confirming the assumption made by McLerran and Venugopalan. {copyright} {ital 1996 The American Physical Society.}

  13. Ionic liquid based lithium battery electrolytes: charge carriers and interactions derived by density functional theory calculations.

    PubMed

    Angenendt, Knut; Johansson, Patrik

    2011-06-23

    The solvation of lithium salts in ionic liquids (ILs) leads to the creation of a lithium ion carrying species quite different from those found in traditional nonaqueous lithium battery electrolytes. The most striking differences are that these species are composed only of ions and in general negatively charged. In many IL-based electrolytes, the dominant species are triplets, and the charge, stability, and size of the triplets have a large impact on the total ion conductivity, the lithium ion mobility, and also the lithium ion delivery at the electrode. As an inherent advantage, the triplets can be altered by selecting lithium salts and ionic liquids with different anions. Thus, within certain limits, the lithium ion carrying species can even be tailored toward distinct important properties for battery application. Here, we show by DFT calculations that the resulting charge carrying species from combinations of ionic liquids and lithium salts and also some resulting electrolyte properties can be predicted. PMID:21591707

  14. X-ray derived experimental charge density distribution in GaF3 and VF3 solid systems

    NASA Astrophysics Data System (ADS)

    Sujatha, K.; Israel, S.; Anzline, C.; Niranjana Devi, R.; Sheeba, R. A. J. R.

    2016-09-01

    The electronic structure and bonding features of metal and transition metal fluorides in low oxidation states, GaF3 and VF3, have been studied from precise single crystal X-ray diffraction data using multipole and maximum entropy methods. The topology of the charge density is analyzed and the (3,-1) bond critical points are determined. Existences of ionic nature of bonding in low valent fluorine compounds are clearly evident. The spherical core of metal atom and aspherical or twisted core of transition metal atom reveal the fact that GaF3 is much more rigid than VF3. Aspherical cores of the polarized ligand atoms are also visible in the two-dimensional density distribution pictures. The true valence charge density surfaces with encapsulating the atomic basins maps are elucidated. An elongated saddle with mid-bond density of 0.6191 e/Å3, observed in the compound VF3, shows that its lattice is less rigid and has more ionic character than GaF3.

  15. Syntheses, structures, characterizations and charge-density matching of novel amino-templated uranyl selenates

    SciTech Connect

    Ling Jie; Sigmon, Ginger E.; Burns, Peter C.

    2009-02-15

    Five hybrid organic-inorganic uranyl selenates have been synthesized, characterized and their structures have been determined. The structure of (C{sub 2}H{sub 8}N){sub 2}[(UO{sub 2}){sub 2}(SeO{sub 4}){sub 3}(H{sub 2}O)] (EthylAUSe) is monoclinic, P2{sub 1}, a=8.290(1), b=12.349(2), c=11.038(2) A, {beta}=104.439(4){sup o}, V=1094.3(3) A{sup 3}, Z=2, R{sub 1}=0.0425. The structure of (C{sub 7}H{sub 10}N){sub 2}[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)]H{sub 2}O (BenzylAUSe) is orthorhombic, Pna2{sub 1}, a=24.221(2), b=11.917(1), c=7.4528(7) A, V=2151.1(3) A{sup 3}, Z=4, R{sub 1}=0.0307. The structure of (C{sub 2}H{sub 10}N{sub 2})[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O){sub 2} (EDAUSe) is monoclinic, P2{sub 1}/c, a=11.677(2), b=7.908(1), c=15.698(2) A, {beta}=98.813(3){sup o}, V=1432.4(3) A{sup 3}, Z=4, R{sub 1}=0.0371. The structure of (C{sub 6}H{sub 22}N{sub 4})[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O) (TETAUSe) is monoclinic, P2{sub 1}/n, a=13.002(2), b=7.962(1), c=14.754(2) A, {beta}=114.077(2){sup o}, V=1394.5(3) A{sup 3}, Z=4, R{sub 1}=0.0323. The structure of (C{sub 6}H{sub 21}N{sub 4})[(UO{sub 2})(SeO{sub 4}){sub 2}(HSeO{sub 4})] (TAEAUSe) is monoclinic, P2{sub 1}/m, a=9.2218(6), b=12.2768(9), c=9.4464(7) A, {beta}=116.1650(10){sup o}, V=959.88(12) A{sup 3}, Z=2, R{sub 1}=0.0322. The inorganic structural units in these compounds are composed of uranyl pentagonal bipyramids and selenate tetrahedra. In each case, tetrahedra link bipyramids through vertex-sharing, resulting in chain or sheet topologies. The charge-density matching principle is discussed relative to the orientations of the organic molecules between the inorganic structural units. - Graphical abstract: The structures of five new inorganic-organic hybrid uranyl selenates present new structural topologies based upon chains and sheets of uranyl pentagonal bipyramids and selenate tetrahedra.

  16. PEDOT-CNT coated electrodes stimulate retinal neurons at low voltage amplitudes and low charge densities

    NASA Astrophysics Data System (ADS)

    Samba, R.; Herrmann, T.; Zeck, G.

    2015-02-01

    Objective. The aim of this study was to compare two different microelectrode materials—the conductive polymer composite poly-3,4-ethylenedioxythiophene (PEDOT)-carbon nanotube(CNT) and titanium nitride (TiN)—at activating spikes in retinal ganglion cells in whole mount rat retina through stimulation of the local retinal network. Stimulation efficacy of the microelectrodes was analyzed by comparing voltage, current and transferred charge at stimulation threshold. Approach. Retinal ganglion cell spikes were recorded by a central electrode (30 μm diameter) in the planar grid of an electrode array. Extracellular stimulation (monophasic, cathodic, 0.1-1.0 ms) of the retinal network was performed using constant voltage pulses applied to the eight surrounding electrodes. The stimulation electrodes were equally spaced on the four sides of a square (400 × 400 μm). Threshold voltage was determined as the pulse amplitude required to evoke network-mediated ganglion cell spiking in a defined post stimulus time window in 50% of identical stimulus repetitions. For the two electrode materials threshold voltage, transferred charge at threshold, maximum current and the residual current at the end of the pulse were compared. Main results. Stimulation of retinal interneurons using PEDOT-CNT electrodes is achieved with lower stimulation voltage and requires lower charge transfer as compared to TiN. The key parameter for effective stimulation is a constant current over at least 0.5 ms, which is obtained by PEDOT-CNT electrodes at lower stimulation voltage due to its faradaic charge transfer mechanism. Significance. In neuroprosthetic implants, PEDOT-CNT may allow for smaller electrodes, effective stimulation in a safe voltage regime and lower energy-consumption. Our study also indicates, that the charge transferred at threshold or the charge injection capacity per se does not determine stimulation efficacy.

  17. ACTIVE CATHODES FOR SUPER-HIGH POWER DENSITY SOLID OXIDE FUEL CELLS THROUGH SPACE CHARGE EFFECTS

    SciTech Connect

    Anil V. Virkar

    2004-03-08

    This report summarizes the work done during the fifth quarter of the project. Effort was directed in two areas: (1) Further development of the model on the role of connectivity on ionic conductivity of porous bodies, including the role of grain boundaries and space charge region. (2) Fabrication of porous samaria-doped ceria (SDC) and investigation of the effect of thermal treatment on its conductivity. The model developed accounts for transport through three regions: (a) Transport through the bulk of the grain, RI, which includes parallel transport through space charge region. (b) Transport through the space charge region adjacent to the neck (grain boundary), RII. (c) Transport through the structural part of the neck (grain boundary), RIII. The work on the model development involves calculation RI, RII, RIII, and the sum of these three terms, which is the total resistance, as a function of the grain radius ranging between 0.5 and 5 microns and as a function of the relative neck size, described in terms of the angle theta, ranging between 5 and 45{sup o}. Three values of resistivity of the space charge region were chosen; space charge resistivity greater than grain resistivity, equal to grain resistivity, and lower than grain resistivity. Experimental work was conducted on samaria (Sm{sub 2}O{sub 3})-doped ceria (SDC) samples of differing porosity levels, before and after thermal treatment at 1200 C. The conductivity in the annealed samples was lower, consistent with enhanced Debye length. This shows the important role of space charge on ionic transport, and its implications concerning cathode polarization.

  18. Modeling on oxide dependent 2DEG sheet charge density and threshold voltage in AlGaN/GaN MOSHEMT

    NASA Astrophysics Data System (ADS)

    Panda, J.; Jena, K.; Swain, R.; Lenka, T. R.

    2016-04-01

    We have developed a physics based analytical model for the calculation of threshold voltage, two dimensional electron gas (2DEG) density and surface potential for AlGaN/GaN metal oxide semiconductor high electron mobility transistors (MOSHEMT). The developed model includes important parameters like polarization charge density at oxide/AlGaN and AlGaN/GaN interfaces, interfacial defect oxide charges and donor charges at the surface of the AlGaN barrier. The effects of two different gate oxides (Al2O3 and HfO2) are compared for the performance evaluation of the proposed MOSHEMT. The MOSHEMTs with Al2O3 dielectric have an advantage of significant increase in 2DEG up to 1.2 × 1013 cm‑2 with an increase in oxide thickness up to 10 nm as compared to HfO2 dielectric MOSHEMT. The surface potential for HfO2 based device decreases from 2 to ‑1.6 eV within 10 nm of oxide thickness whereas for the Al2O3 based device a sharp transition of surface potential occurs from 2.8 to ‑8.3 eV. The variation in oxide thickness and gate metal work function of the proposed MOSHEMT shifts the threshold voltage from negative to positive realizing the enhanced mode operation. Further to validate the model, the device is simulated in Silvaco Technology Computer Aided Design (TCAD) showing good agreement with the proposed model results. The accuracy of the developed calculations of the proposed model can be used to develop a complete physics based 2DEG sheet charge density and threshold voltage model for GaN MOSHEMT devices for performance analysis.

  19. POPC Bilayers Supported on Nanoporous Substrates: Specific Effects of Silica-Type Surface Hydroxylation and Charge Density.

    PubMed

    Duro, Nalvi; Gjika, Marion; Siddiqui, Ahnaf; Scott, H Larry; Varma, Sameer

    2016-07-01

    Recent advances in nanotechnology bring to the forefront a new class of extrinsic constraints for remodeling lipid bilayers. In this next-generation technology, membranes are supported over nanoporous substrates. The nanometer-sized pores in the substrate are too small for bilayers to follow the substrate topology; consequently, the bilayers hang over the pores. Experiments demonstrate that nanoporous substrates remodel lipid bilayers differently from continuous substrates. The underlying molecular mechanisms, however, remain largely undetermined. Here we use molecular dynamics (MD) simulations to probe the effects of silica-type hydroxylation and charge densities on adsorbed palmitoyl-oleoylphosphatidylcholine (POPC) bilayers. We find that a 50% porous substrate decorated with a surface density of 4.6 hydroxyls/nm(2) adsorbs a POPC bilayer at a distance of 4.5 Å, a result consistent with neutron reflectivity experiments conducted on topologically similar silica constructs under highly acidic conditions. Although such an adsorption distance suggests that the interaction between the bilayer and the substrate will be buffered by water molecules, we find that the substrate does interact directly with the bilayer. The substrate modifies several properties of the bilayer-it dampens transverse lipid fluctuations, reduces lipid diffusion rates, and modifies transverse charge densities significantly. Additionally, it affects lipid properties differently in the two leaflets. Compared to substrates functionalized with sparser surface hydroxylation densities, this substrate adheres to bilayers at smaller distances and also remodels POPC more extensively, suggesting a direct correspondence between substrate hydrophilicity and membrane properties. A partial deprotonation of surface hydroxyls, as expected of a silica substrate under mildly acidic conditions, however, produces an inverse effect: it increases the substrate-bilayer distance, which we attribute to the formation of

  20. Ionic Wind Phenomenon and Charge Carrier Mobility in Very High Density Argon Corona Discharge Plasma

    NASA Astrophysics Data System (ADS)

    Nur, M.; Bonifaci, N.; Denat, A.

    2014-04-01

    Wind ions phenomenon has been observed in the high density argon corona discharge plasma. Corona discharge plasma was produced by point to plane electrodes and high voltage DC. Light emission from the recombination process was observed visually. The light emission proper follow the electric field lines that occur between point and plane electrodes. By using saturation current, the mobilities of non-thermal electrons and ions have been obtained in argon gas and liquid with variation of density from 2,5 1021 to 2 1022 cm-3. In the case of ions, we found that the behaviour of the apparent mobility inversely proportional to the density or follow the Langevin variation law. For non-thermal electron, mobility decreases and approximately follows a variation of Langevin type until the density <= 0,25 the critical density of argon.

  1. High charge density conducting polymer/graphite fiber composite electrodes for battery applications

    SciTech Connect

    Coffey, B.; Madsen, P.V.; Poehler, T.O.; Searson, P.C.

    1995-02-01

    Novel composite electrode structures have been fabricated by single-step electropolymerization of polypyrrole onto a porous graphite fiber matrix. The graphite substrate provides a lightweight structure with high surface area. The available charge capacity of the composite electrodes was proportional to the electropolymerization time and the mass of electroactive polymer with reversible charge capacities in excess of 4.0 C/cm{sup 2} and a specific capacity of 90 mAh/g, independent of polymer mass. The rate of charge extraction was dependent on the polymer mass and the morphology of the polymer electrode. In test cells using a polypyrrole/graphite fiber anode and a polypyrrole-polystyrene sulfonate/graphite fiber cathode, the authors have demonstrated a capacity of more than 40 mAh/g based on the active mass of the undoped polymer on discharging the cell to 0.1 V over a 10 k{Omega} load. More than 70% of the available charge was extracted from the cell over 50 cycles with no degradation of cell performance.

  2. Femtosecond x rays link melting of charge-density wave correlations and light-enhanced coherent transport in YBa2Cu3O6.6

    DOE PAGESBeta

    Först, M.; Frano, A.; Kaiser, S.; Mankowsky, R.; Hunt, C. R.; Turner, J. J.; Dakovski, G. L.; Minitti, M. P.; Robinson, J.; Loew, T.; et al

    2014-11-17

    In this study, we use femtosecond resonant soft x-ray diffraction to measure the optically stimulated ultrafast changes of charge density wave correlations in underdoped YBa₂Cu₃O₆.₆. We find that when coherent interlayer transport is enhanced by optical excitation of the apical oxygen distortions, at least 50% of the in-plane charge density wave order is melted. These results indicate that charge ordering and superconductivity may be competing up to the charge ordering transition temperature, with the latter becoming a hidden phase that is accessible only by nonlinear phonon excitation.

  3. A surface structural model for ferrihydrite I: Sites related to primary charge, molar mass, and mass density

    NASA Astrophysics Data System (ADS)

    Hiemstra, Tjisse; Van Riemsdijk, Willem H.

    2009-08-01

    A multisite surface complexation (MUSIC) model for ferrihydrite (Fh) has been developed. The surface structure and composition of Fh nanoparticles are described in relation to ion binding and surface charge development. The site densities of the various reactive surface groups, the molar mass, the mass density, the specific surface area, and the particle size are quantified. As derived theoretically, molecular mass and mass density of nanoparticles will depend on the types of surface groups and the corresponding site densities and will vary with particle size and surface area because of a relatively large contribution of the surface groups in comparison to the mineral core of nanoparticles. The nano-sized (˜2.6 nm) particles of freshly prepared 2-line Fh as a whole have an increased molar mass of M ˜ 101 ± 2 g/mol Fe, a reduced mass density of ˜3.5 ± 0.1 g/cm 3, both relatively to the mineral core. The specific surface area is ˜650 m 2/g. Six-line Fh (5-6 nm) has a molar mass of M ˜ 94 ± 2 g/mol, a mass density of ˜3.9 ± 0.1 g/cm 3, and a surface area of ˜280 ± 30 m 2/g. Data analysis shows that the mineral core of Fh has an average chemical composition very close to FeOOH with M ˜ 89 g/mol. The mineral core has a mass density around ˜4.15 ± 0.1 g/cm 3, which is between that of feroxyhyte, goethite, and lepidocrocite. These results can be used to constrain structural models for Fh. Singly-coordinated surface groups dominate the surface of ferrihydrite (˜6.0 ± 0.5 nm -2). These groups can be present in two structural configurations. In pairs, the groups either form the edge of a single Fe-octahedron (˜2.5 nm -2) or are present at a single corner (˜3.5 nm -2) of two adjacent Fe octahedra. These configurations can form bidentate surface complexes by edge- and double-corner sharing, respectively, and may therefore respond differently to the binding of ions such as uranyl, carbonate, arsenite, phosphate, and others. The relatively low PZC of

  4. Energy density inhomogeneities in charged radiating stars with generalized CDTT model

    NASA Astrophysics Data System (ADS)

    Sharif, M.; Yousaf, Z.

    2014-12-01

    In this paper, we analyze the role of electromagnetic field and generalized Carrol-Duvvuri-Trodden-Turner (CDTT) model on the existence of homogeneous energy density. For this purpose, we model spherical star with anisotropic matter distribution dissipating in the mode of heat and radiation density. To develop a relationship between the Weyl tensor and matter parameters, we construct two evolution equations. We explore inhomogeneity parameters for particular cases of non-dissipative and dissipative matter distributions. It is concluded that in addition to other fluid variables higher order f( R) corrections, relaxation processes and electromagnetic field affect the energy density inhomogeneity of spherical stars.

  5. Reinvestigation of the charge density distribution in arc discharge fusion system

    SciTech Connect

    Sheng, Lin Horng; Yee, Lee Kim; Nan, Phua Yeong; Thung, Yong Yun; Khok, Yong Thian; Rahman, Faidz Abd

    2015-04-24

    A continual arc discharge system has been setup and the light intensity of arc discharge has been profiled. The mathematical model of local energy density distribution in arc discharge fusion has been simulated which is in good qualitative agreement with light intensity profile of arc discharge in the experiments. Eventually, the local energy density distribution of arc discharge system is able to be precisely manipulated to act as heat source in the fabrication of fused fiber devices.

  6. Demonstration of the difference in the Casimir force for samples with different charge-carrier densities.

    PubMed

    Chen, F; Klimchitskaya, G L; Mostepanenko, V M; Mohideen, U

    2006-10-27

    A measurement of the Casimir force between a gold coated sphere and two Si plates of different carrier densities is performed using a high vacuum based atomic force microscope. The results are compared with the Lifshitz theory and good agreement is found. Our experiment demonstrates that by changing the carrier density of the semiconductor plate by several orders of magnitude it is possible to modify the Casimir interaction. This result may find applications in nanotechnology. PMID:17155446

  7. Experimental Charge Density Studies of Disordered N-Phenylpyrrole and N-(4-Fluorophenyl)pyrrole

    NASA Astrophysics Data System (ADS)

    Meindl, Kathrin; Henn, Julian; Kocher, Nikolaus; Leusser, Dirk; Zachariasse, Klaas A.; Sheldrick, George M.; Koritsanszky, Tibor; Stalke, Dietmar

    2009-08-01

    The static electron densities of the title compounds were extracted from high-resolution X-ray diffraction data using the nucleus-centered finite multipole expansion technique. The interpretation of the data collected for the N-phenylpyrrole crystal revealed a static disorder that could be successfully resolved within the aspherical-atom formalism. The local and integrated topological properties of the density obtained via a constrained multipole refinement are in statistical agreement with those calculated at the B3LYP/cc-pVTZ level of theory for the isolated molecule and for those derived from the experimental density of the para-fluorinated derivative N-(4-fluorophenyl)pyrrole. The topological analysis of the densities indicates neither pyramidal character of the pyrrole N-atom nor a quinoidal structure of the phenyl rings in either molecule. The fluorine substitution appears to have only a minor effect on the density of the remaining constituents but it results in markedly different features of the electrostatic potential of the two compounds. The consistency of the multipole refinement is validated by residual density analysis.

  8. Parametric study of a high current-density EBIS Charge Breeder regarding Two Stream plasma Instability (TSI)

    NASA Astrophysics Data System (ADS)

    Shornikov, Andrey; Mertzig, Robert; Breitenfeldt, Martin; Lombardi, Alessandra; Wenander, Fredrik; Pikin, Alexander

    2016-06-01

    In this paper we report on our results from the design study of an advanced Electron Beam Ion Source (EBIS) based Charge Breeder (ECB). The ECB should fulfill the requirements of the HIE-ISOLDE upgrade, and if possible be adapted for ion injection into TSR@ISOLDE, as well as serve as an early prototype of a future EURISOL ECB. Fulfilling the HIE-ISOLDE/TSR@ISOLDE specifications requires simultaneous increase in electron beam energy, current and current density in order to provide the requested beams with proper charge state, high intensity and with a specified pulse repetition rate. We have carried out a study on the technical requirements of the ECB. The obtained parameters were optimized to comply with technical limitations arising from the electron beam technology and plasma physics in an ECB.

  9. Complexes between high charge density cationic polyelectrolytes and anionic single- and double-tail surfactants.

    PubMed

    Mantzaridis, C; Mountrichas, G; Pispas, S

    2009-05-21

    Polyelectrolyte/surfactant complexes formed between well-defined linear flexible polyelectrolytes, namely, quaternized poly[3,5-bis(dimethylaminomethylene)hydroxystyrene] (Q-N-PHOS), bearing two cationic sites on each repeating unit, and two different anionic surfactants, namely, sodium dodecyl sulfate (SDS) with one hydrocarbon tail and sodium bis(2-ethylhexyl) sulfosuccinate (AOT) with two hydrocarbon chains, are studied by means of fluorescence spectroscopy, electrophoretic, dynamic and static light scattering, and atomic force microscopy. Depending on the surfactant state in initial solutions (i.e., below or above nominal critical micelle concentration, cmc) and final (-/+) charge ratio, self-assembly in nanoparticles of variable size, stability, and effective charge is possible. Spherical, rather polydispserse complexes are formed in all cases. Critical aggregation concentrations (cac) depend on the surfactant type, while hydrophobicity of the main polyelectrolyte chain plays a role in colloidal stability of the complex nanoparticles. PMID:19388679

  10. Electrostatic correlations in colloidal suspensions: Density profiles and effective charges beyond the Poisson-Boltzmann theory

    NASA Astrophysics Data System (ADS)

    dos Santos, Alexandre P.; Diehl, Alexandre; Levin, Yan

    2009-03-01

    A theory is proposed which allows us to calculate the distribution of the multivalent counterions around a colloidal particle using the cell model. The results are compared with the Monte Carlo simulations and are found to be very accurate in the two asymptotic regimes, close to the colloidal particle and far from it. The theory allows to accurately calculate the osmotic pressure and the effective charge of colloidal particles with multivalent counterions.

  11. Control of microtubule trajectory within an electric field by altering surface charge density

    PubMed Central

    Isozaki, Naoto; Ando, Suguru; Nakahara, Tasuku; Shintaku, Hirofumi; Kotera, Hidetoshi; Meyhöfer, Edgar; Yokokawa, Ryuji

    2015-01-01

    One of challenges for using microtubules (MTs) driven by kinesin motors in microfluidic environments is to control their direction of movement. Although applying physical biases to rectify MTs is prevalent, it has not been established as a design methodology in conjunction with microfluidic devices. In the future, the methodology is expected to achieve functional motor-driven nanosystems. Here, we propose a method to guide kinesin-propelled MTs in multiple directions under an electric field by designing a charged surface of MT minus ends labeled with dsDNA via a streptavidin-biotin interaction. MTs labeled with 20-bp or 50-bp dsDNA molecules showed significantly different trajectories according to the DNA length, which were in good agreement with values predicted from electrophoretic mobilities measured for their minus ends. Since the effective charge of labeled DNA molecules was equal to that of freely dispersed DNA molecules in a buffer solution, MT trajectory could be estimated by selecting labeling molecules with known charges. Moreover, the estimated trajectory enables to define geometrical sizes of a microfluidic device. This rational molecular design and prediction methodology allows MTs to be guided in multiple directions, demonstrating the feasibility of using molecular sorters driven by motor proteins. PMID:25567007

  12. Nuclear charge and neutron radii and nuclear matter: Trend analysis in Skyrme density-functional-theory approach

    NASA Astrophysics Data System (ADS)

    Reinhard, P.-G.; Nazarewicz, W.

    2016-05-01

    Background: Radii of charge and neutron distributions are fundamental nuclear properties. They depend on both nuclear interaction parameters related to the equation of state of infinite nuclear matter and on quantal shell effects, which are strongly impacted by the presence of nuclear surface. Purpose: In this work, by studying the correlation of charge and neutron radii, and neutron skin, with nuclear matter parameters, we assess different mechanisms that drive nuclear sizes. Method: We apply nuclear density functional theory using a family of Skyrme functionals obtained by means of optimization protocols, which do not include any radius information. By performing the Monte Carlo sampling of reasonable functionals around the optimal parametrization, we scan all correlations between nuclear matter properties and observables characterizing charge and neutron distributions of spherical closed-shell nuclei 48Ca,208Pb, and 298Fl. Results: By considering the influence of various nuclear matter properties on charge and neutron radii in a multidimensional parameter space of Skyrme functionals, we demonstrate the existence of two strong relationships: (i) between the nuclear charge radii and the saturation density of symmetric nuclear matter ρ0, and (ii) between the neutron skins and the slope of the symmetry energy L . The impact of other nuclear matter properties on nuclear radii is weak or nonexistent. For functionals optimized to experimental binding energies only, proton and neutron radii are found to be weakly correlated due to canceling trends from different nuclear matter characteristics. Conclusion: The existence of only two strong relations connecting nuclear radii with nuclear matter properties has important consequences. First, by requiring that the nuclear functional reproduces the empirical saturation point of symmetric nuclear matter practically fixes the charge (or proton) radii, and vice versa. This explains the recent results of ab initio calculations

  13. Effect of Pressure and Chemical Substitutions on the Charge-Density-Wave in LaAgSb2

    SciTech Connect

    Budko,S.; Weiner, T.; Ribeiro, R.; Canfield, P.; Lee, Y.; Vogt, T.; Lacerda

    2006-01-01

    We present data on the crystal structure and evolution of the electrical resistivity in lightly doped La{sub 1-x}R{sub x}AgSb{sub 2} (R=Gd, Y, Ce, and Nd) at ambient pressure and in LaAgSb{sub 2} under hydrostatic pressure. The upper charge density wave transition is suppressed by both doping and pressure with substitution-related disorder being the dominant mechanism for this suppression in the former case and the anisotropic pressure dependence of the unit cell dimensions (as seen in the c/a ratio) prevailing in the latter case.

  14. Optical Properties of the Charge-Density-Wave Polychalcogenide Compounds R2Te5 (R=Nd, Sm and Gd)

    SciTech Connect

    Pfuner, F.; Degiorgi, L.; Shin, K.Y.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2010-02-15

    We investigate the rare-earth polychalcogenide R{sub 2}Te{sub 5} (R = Nd, Sm and Gd) charge-density-wave (CDW) compounds by optical methods. From the absorption spectrum we extract the excitation energy of the CDW gap and estimate the fraction of the Fermi surface which is gapped by the formation of the CDW condensate. In analogy to previous findings on the related RTe{sub n} (n = 2 and 3) families, we establish the progressive closing of the CDW gap and the moderate enhancement of the metallic component upon chemically compressing the lattice.

  15. Quantum oscillations from the cylindrical Fermi-surface sheet of potassium created by the charge-density wave

    NASA Astrophysics Data System (ADS)

    Lacueva, Graciela; Overhauser, A. W.

    1992-07-01

    Oscillations reported by Dunifer et al. in microwave transmission through thin K layers are found to be periodic in 1/H. The oscillations arise from conduction-electron Landau levels passing through a small cylindrical sheet of the Fermi surface. This cylinder had been envisioned theoretically after incorporating both charge-density-wave and crystalline potentials in Schrödinger's equation. The cylinder's cross-sectional area is found to be πk2F/69, in agreement with the area inferred from the perpendicular-field cyclotron resonance, discovered by Grimes in the surface impedance.

  16. Pressure-induced quenching of the charge-density-wave state observed by x-ray diffraction

    SciTech Connect

    Sacchetti, A.

    2010-05-03

    We report an x-ray diffraction study on the charge-density-wave (CDW) LaTe{sub 3} and CeTe{sub 3} compounds as a function of pressure. We extract the lattice constants and the CDW modulation wave-vector, and provide direct evidence for a pressure-induced quenching of the CDW phase. We observe subtle differences between the chemical and mechanical compression of the lattice. We account for these with a scenario where the effective dimensionality in these CDW systems is dependent on the type of lattice compression and has a direct impact on the degree of Fermi surface nesting and on the strength of fluctuation effects.

  17. ACTIVE CATHODES FOR SUPER-HIGH POWER DENSITY SOLID OXIDE FUEL CELLS THROUGH SPACE CHARGE EFFECTS

    SciTech Connect

    Anil V. Virkar

    2003-11-03

    This report summarizes the work done during the third quarter of the project. Effort was directed in two areas: (1) Further development of the model on the role of connectivity on ionic conductivity of porous bodies, including the role of grain boundaries, and its relationship to cathode polarization. Included indirectly through the grain boundary effect is the effect of space charge. (2) Synthesis of LSC + SDC composite cathode powders by combustion synthesis. (3) Fabrication and testing of anode-supported single cells made using synthesized LSC + ScDC composite cathodes.

  18. Evidence for charge density wave order in the quasi-1D Superconductor Ta4Pd3Te16

    NASA Astrophysics Data System (ADS)

    Helm, Toni; Kealhofer, Robert; Moll*, Philip J. W.; Li, Zhenglu; Breznay, Nicholas P.; Hayes, Ian; Flicker, Felix; MacDonald, Ross; Balicas, Luis; Lui, Steven; Analytis, James G.

    One dimensional metals are commonly susceptible to electronic instabilities such as density waves. Only recently the ternary Chalcogenide Ta4Pd3Te16 (TPT) was observed to superconduct below Tc = 4 . 6 K. Band structure calculations predict a complex multiband Fermi surface in TPT,including strongly nested quasi 1D bands. Despite this one-dimensional character, no evidence for a Peierls transition has been reported and its superconductivity below Tc was suggested to be unconventional. We investigate this puzzle by high-field quantum oscillation experiments and contrast them with first-principles band-structure calculations. Our quantum oscillation experiments in high magnetic fields confirmed the presence of 2D and 3D bands. Our magnetotransport measurements on microstructures fabricated by focused ion beam etching reveal an anomaly above Tc, suggesting the onset of charge density wave ordering. Current address: Max-Planck-Institute for Chemical Physics of Solids, Dresden, Germany.

  19. Primary role of the barely occupied states in the charge density wave formation of NbSe2.

    PubMed

    Shen, D W; Zhang, Y; Yang, L X; Wei, J; Ou, H W; Dong, J K; Xie, B P; He, C; Zhao, J F; Zhou, B; Arita, M; Shimada, K; Namatame, H; Taniguchi, M; Shi, J; Feng, D L

    2008-11-28

    NbSe2 is a prototypical charge-density-wave (CDW) material, whose mechanism remains mysterious so far. With angle resolved photoemission spectroscopy, we recovered the long-lost nesting condition over a large broken-honeycomb region in the Brillouin zone, which consists of six saddle band point regions with high density of states (DOS), and large regions away from Fermi surfaces with negligible DOS at the Fermi energy. We show that the major contributions to the CDW formation come from these barely occupied states rather than the saddle band points. Our findings not only resolve a long-standing puzzle, but also overthrow the conventional wisdom that CDW is dominated by regions with high DOS. PMID:19113497

  20. Quantum lattice fluctuations in a 1-dimensional charge-density-wave material: Luminescence and resonance Raman studies of an MX solid

    SciTech Connect

    Long, F.H.; Love, S.P.; Swanson, B.I.

    1993-01-01

    Luminescence spectra, both emission and excitation, and the excitation dependence of the resonance Raman (RR) spectra were measured for a 1-dimensional charge-density-wave solid, [Pt(L)[sub 2]Cl[sub 2

  1. ‘Living’ PEGylation on gold nanoparticles to optimize cancer cell uptake by controlling targeting ligand and charge densities

    NASA Astrophysics Data System (ADS)

    Chen, Hongwei; Paholak, Hayley; Ito, Masayuki; Sansanaphongpricha, Kanokwan; Qian, Wei; Che, Yong; Sun, Duxin

    2013-09-01

    We report and demonstrate biomedical applications of a new technique—‘living’ PEGylation—that allows control of the density and composition of heterobifunctional PEG (HS-PEG-R; thiol-terminated poly(ethylene glycol)) on gold nanoparticles (AuNPs). We first establish ‘living’ PEGylation by incubating HS-PEG5000-COOH with AuNPs (˜20 nm) at increasing molar ratios from zero to 2000. This causes the hydrodynamic layer thickness to differentially increase up to 26 nm. The controlled, gradual increase in PEG-COOH density is revealed after centrifugation, based on the ability to re-suspend the pellet and increase the AuNP absorption. Using a fluorescamine-based assay we quantify differential HS-PEG5000-NH2 binding to AuNPs, revealing that it is highly efficient until AuNP saturation is reached. Furthermore, the zeta potential incrementally changes from -44.9 to +52.2 mV and becomes constant upon saturation. Using ‘living’ PEGylation we prepare AuNPs with different ratios of HS-PEG-RGD (RGD: Arg-Gly-Asp) and incubate them with U-87 MG (malignant glioblastoma) and non-target cells, demonstrating that targeting ligand density is critical to maximizing the efficiency of targeting of AuNPs to cancer cells. We also sequentially control the HS-PEG-R density to develop multifunctional nanoparticles, conjugating positively charged HS-PEG-NH2 at increasing ratios to AuNPs containing negatively charged HS-PEG-COOH to reduce uptake by macrophage cells. This ability to minimize non-specific binding/uptake by healthy cells could further improve targeted nanoparticle efficacy.

  2. Sandwich-structured polymer nanocomposites with high energy density and great charge-discharge efficiency at elevated temperatures.

    PubMed

    Li, Qi; Liu, Feihua; Yang, Tiannan; Gadinski, Matthew R; Zhang, Guangzu; Chen, Long-Qing; Wang, Qing

    2016-09-01

    The demand for a new generation of high-temperature dielectric materials toward capacitive energy storage has been driven by the rise of high-power applications such as electric vehicles, aircraft, and pulsed power systems where the power electronics are exposed to elevated temperatures. Polymer dielectrics are characterized by being lightweight, and their scalability, mechanical flexibility, high dielectric strength, and great reliability, but they are limited to relatively low operating temperatures. The existing polymer nanocomposite-based dielectrics with a limited energy density at high temperatures also present a major barrier to achieving significant reductions in size and weight of energy devices. Here we report the sandwich structures as an efficient route to high-temperature dielectric polymer nanocomposites that simultaneously possess high dielectric constant and low dielectric loss. In contrast to the conventional single-layer configuration, the rationally designed sandwich-structured polymer nanocomposites are capable of integrating the complementary properties of spatially organized multicomponents in a synergistic fashion to raise dielectric constant, and subsequently greatly improve discharged energy densities while retaining low loss and high charge-discharge efficiency at elevated temperatures. At 150 °C and 200 MV m(-1), an operating condition toward electric vehicle applications, the sandwich-structured polymer nanocomposites outperform the state-of-the-art polymer-based dielectrics in terms of energy density, power density, charge-discharge efficiency, and cyclability. The excellent dielectric and capacitive properties of the polymer nanocomposites may pave a way for widespread applications in modern electronics and power modules where harsh operating conditions are present. PMID:27551101

  3. Doping and charge-carrier density effects in the cuprate superconductors

    SciTech Connect

    Tanner, D.B.; Yoon, Y.D.; Zibold, A.

    1996-12-31

    The undoped phases of the copper-oxide materials are antiferromagnetic insulators, with a gap of 1.5--2 eV. Infrared spectroscopy of these compounds reveals weak absorption, possibly of magnetic origin, in this gap. When the materials are doped, oscillator strength is removed from the charge transfer band. This oscillator strength moves to low frequency, to become midinfrared and free carrier absorption. A systematic study of the electron-doped Nd{sub 2{minus}x}Ce{sub x}CuO{sub 4{minus}y} system reveals that the growth of low-frequency oscillator strength with doping concentration x is twice as rapid as in the case of hole-doped materials, such as La{sub 2{minus}x}Sr{sub x}CuO{sub 4}. This behavior is in accord with electronic structure models based on the 3-band Hubbard model and inconsistent with one-band behavior. However, an anomaly occurs for samples which are doped to the critical concentration for superconductivity; these have a greater than expected free-carrier concentration and weaker charge-transfer bands. 48 refs., 6 figs., 1 tab.

  4. Hematite-NiO/α-Ni(OH)2 heterostructure photoanodes with high electrocatalytic current density and charge storage capacity.

    PubMed

    Bora, Debajeet K; Braun, Artur; Erni, Rolf; Müller, Ulrich; Döbeli, Max; Constable, Edwin C

    2013-08-14

    Control of the water splitting reaction in the context of natural photosynthesis is considered as a Holy Grail of chemistry, particularly with respect to artificial photosynthesis for a sustainable energy economy. The underlying objective is to build a solar fuel generator which is economically viable and environmentally benign. Hydrogen generation by solar water splitting in photoelectrochemical cells (PEC) is currently experiencing a renaissance, and the search for high performance but low-cost photoelectrode materials is an on-going quest. We present here a photoanode heterostructure of hematite and NiO/α-Ni(OH)2, which is very efficient. We prepared the heterostructure by a "two reactor" hydrothermal modification of a pristine hematite film. The system shows promising current density of 16 mA cm(-2), several times higher than that of the pristine hematite film. In addition, the system shows charge storing capacity once exposed to AM 1.5 simulated sunlight, along with electrochromic behaviour. Interestingly, the water splitting proceeds as a dark reaction after several hours of light exposure. The abrupt increase in current density originates from the oxidized Ni(OH)2 layer which is absent in the case of pn-junction-like devices made by mere deposition of NiO on hematite by thermal annealing. Hematite alone shows no such behaviour. This kind of new PEC electrode offers a low-cost and simple way for the dual purpose applications of water splitting and charge storage. PMID:23788236

  5. Magnon gap formation and charge density wave effect on thermoelectric properties in the SmNiC2 compound

    NASA Astrophysics Data System (ADS)

    Kim, Jin Hee; Rhyee, Jong-Soo; Kwon, Yong Seung

    2012-12-01

    We studied the electrical, thermal, and thermoelectric properties of the polycrystalline compound of SmNiC2. The electrical resistivity and magnetization measurement show the interplay between the charge density wave at TCDW=150 K and the ferromagnetic ordering of Tc=18 K. Below the ferromagnetic transition temperature, we observed the magnon gap formation of Δ≃4.3-4.4 meV by ρ(T) and Cp(T) measurements. The charge density wave is attributed to the increase of the Seebeck coefficient resulting in the increase of the power factor S2σ. The thermal conductivity anomalously increases with increasing temperature along the whole measured temperature range, which implies the weak attribution of Umklapp phonon scattering. The thermoelectric figure of merit ZT significantly increases due to the increase of the power factor at TCDW=150 K. Here we argue that the competing interaction between electron-phonon and electron-magnon couplings exhibits the unconventional behavior of electrical and thermal properties.

  6. Magnon gap formation and charge density wave effect on thermoelectric properties in SmNiC2 compound

    NASA Astrophysics Data System (ADS)

    Kim, Jin-Hee; Rhyee, Jong-Soo; Kwon, Yong Seung

    2013-03-01

    We studied the magnetic, electrical, and thermal properties of polycrystalline compound of SmNiC2. The electrical resistivity and magnetization measurement show the interplay between the charge density wave at TCDW = 157 K and the ferromagnetic ordering of Tc = 18 K. Below the ferromagnetic transition temperature, we observed the magnon gap formation of 4.3 ~ 4.4 meV by ρ(T) and Cp(T) measurements. The charge density wave is attributed to the increase of Seebeck coefficient resulting in the increase of power factor S2 σ . The thermoelectric figure-of-merit ZT significantly increases due to the increase of power factor at TCDW = 157 K. Here we argue that the competing interaction between electron-phonon and electron-magnon couplings exhibits the unconventional behavior of electrical and thermal properties. This research was supported by Basic Science Research Program (2011-0021335), Nano-Material Technology Development Program (2011-0030147), and Mid-career Research Program (Strategy) (No. 2012R1A2A1A03005174) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology.

  7. Thermal properties of 1T-TaS 2 at the onset of charge density wave states

    NASA Astrophysics Data System (ADS)

    Balaguru Rayappan, John Bosco; Raj, S. Alfred Cecil; Lawrence, N.

    2010-08-01

    The crystal lattice plays an essential role in the charge density wave (CDW) phase transition together with the electron system through electron-phonon interactions. The CDW in the layered compound 1T-TaS 2 at low temperatures has a commensurate phase, which causes superlattice points to appear in the Brillouin zone of the undistorted phase. Since the effect of CDWs is to directly modulate the lattice, it is evident that an investigation that looks directly at the phonon frequencies would be most instructive in examining this phenomenon. Hence the Born-von Karman formalism, in which the equilibrium conditions are fulfilled, has been employed for the calculation of phonon frequency distribution curves of 1T-TaS 2 both in the normal and in the commensurate charge density wave (CCDW) phases. A folding technique has been adopted for the calculation in the CCDW phase. The phonon distribution and some dominant phonon frequencies for both the phases have been reported. With these results the thermal properties such as specific heat capacity, Debye Waller factor and thermal conductivity have been worked out, and are compared with the available experimental results.

  8. Glassy dynamics of two-dimensional vortex glasses, charge-density waves, and surfaces of disordered crystals

    SciTech Connect

    Toner, J. )

    1991-10-28

    The low-temperature phase of a model of pinned, two-dimensional flux lines is analytically shown to be glassy. Typical energy barriers {ital L} diverge as (ln{ital L}){sup 1/2} as the length scale {ital L}{r arrow}{infinity}. This implies a voltage-current relation of the form {ital V}={ital C}{sub 1}{ital I} exp{l brace}{minus}{ital C}{sub 2}(ln({ital I}{sub 0}/{ital I})){sup 1/2}. The growth velocity {ital V}{sub {ital G}} of the surface of a disordered crystal is given by {ital V}{sub {ital G}}={ital c}{sub 3}{Delta}{mu} exp{l brace}{minus}{ital C}{sub 4}(ln({Delta}{mu}{sub {ital c}}/{Delta}{mu})){sup 1/2}{r brace}, where {Delta}{mu} is the crystal-liquid chemical-potential difference. Similar results hold for 2D charge-density waves, if dislocations in the charge-density wave are ignored.

  9. Impact of quenched oxygen disorder on charge density wave order in YBa2Cu3O6+x.

    PubMed

    Achkar, A J; Mao, X; McMahon, Christopher; Sutarto, R; He, F; Liang, Ruixing; Bonn, D A; Hardy, W N; Hawthorn, D G

    2014-09-01

    The competition between superconductivity and charge density wave (CDW) order in underdoped cuprates has now been widely reported, but the role of disorder in this competition has yet to be fully resolved. A central question is whether disorder sets the length scale of the CDW order, for instance by pinning charge density fluctuations or disrupting an otherwise long-range order. Using resonant soft x-ray scattering, we investigate the sensitivity of CDW order in YBa2Cu3O6+x (YBCO) to varying levels of oxygen disorder. We find that quench cooling YBCO6.67 (YBCO6.75) crystals to destroy their o-V and o-VIII (o-III) chains decreases the intensity of the CDW superlattice peak by a factor of 1.9 (1.3), but has little effect on the CDW correlation length, incommensurability, and temperature dependence. This reveals that while quenched oxygen disorder influences the CDW order parameter, the spatial extent of the CDW order is insensitive to the level of quenched oxygen disorder and may instead be a consequence of competition with superconductivity. PMID:25238378

  10. Turbo charging time-dependent density-functional theory with Lanczos chains

    NASA Astrophysics Data System (ADS)

    Rocca, Dario; Gebauer, Ralph; Saad, Yousef; Baroni, Stefano

    2008-04-01

    We introduce a new implementation of time-dependent density-functional theory which allows the entire spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a single standard ground-state calculation. This method is particularly well suited for large systems and/or large basis sets, such as plane waves or real-space grids. By using a superoperator formulation of linearized time-dependent density-functional theory, we first represent the dynamical polarizability of an interacting-electron system as an off-diagonal matrix element of the resolvent of the Liouvillian superoperator. One-electron operators and density matrices are treated using a representation borrowed from time-independent density-functional perturbation theory, which permits us to avoid the calculation of unoccupied Kohn-Sham orbitals. The resolvent of the Liouvillian is evaluated through a newly developed algorithm based on the nonsymmetric Lanczos method. Each step of the Lanczos recursion essentially requires twice as many operations as a single step of the iterative diagonalization of the unperturbed Kohn-Sham Hamiltonian. Suitable extrapolation of the Lanczos coefficients allows for a dramatic reduction of the number of Lanczos steps necessary to obtain well converged spectra, bringing such number down to hundreds (or a few thousands, at worst) in typical plane-wave pseudopotential applications. The resulting numerical workload is only a few times larger than that needed by a ground-state Kohn-Sham calculation for a same system. Our method is demonstrated with the calculation of the spectra of benzene, C60 fullerene, and of chlorophyll a.

  11. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes.

    PubMed

    Brunton, Emma K; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B; Hagh Gooie, Saman; Lowery, Arthur J; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm(-2).ph(-1). Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm(-2).ph(-1) for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm(2)). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm(2)). PMID:26029097

  12. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes.

    PubMed

    Brunton, Emma K; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B; Hagh Gooie, Saman; Lowery, Arthur J; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm(-2).ph(-1). Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm(-2).ph(-1) for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm(2)). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm(2)). PMID:26283905

  13. Structure-property relationships in non-epitaxial chalcogenide heterostructures: the role of interface density on charge exchange.

    PubMed

    Bauers, S R; Ditto, J; Moore, D B; Johnson, D C

    2016-08-14

    A homologous series of quasi-2D ([PbSe]1+δ)m(TiSe2)m nanolayered heterostructures are prepared via self-assembly of designed precursors with 1 ≤m≤ 4 and their structures and properties investigated. All heterostructures have the same global composition but vary in their interface density. X-ray diffraction and electron microscopy studies show that the structures consist of rock salt structured PbSe layers alternating with TiSe2 layers, and that grain size increases with m. The compounds are all metallic with upturns in resistivity at low temperature suggesting electron localization, with room temperature resistivity of 1-3 10(-5)Ω m, negative Hall coefficients and Seebeck coefficients between -50 and -100 μV K(-1). A decrease in the mobile carrier concentration with temperature is observed for all m and the rate increases with increasing low-dimensionality. Decreasing the interface density also decreases the average carrier concentration while increasing the electron mobility. The Seebeck coefficients systematically increase in magnitude as m is increased, but the net effect to the power factor is small due to a compensating increase in resistivity. The observed transport behavior is not described by the simple rigid band models with charge transfer between constituents used previously. Charge exchange between constituents stabilizes the intergrowth, but also introduces mobile carriers and interfacial band bending that must play a role in the transport behavior of the heterostructures. As chemical potentials equilibrate in high m heterostructures there is a decrease in total coulombic stabilization as there are fewer interfaces, so m = 1 is likely to be most stable. This rationalizes why the structurally similar misfit layer compounds with m = 1 are often the only intergrowths that can be prepared. Charge transfer and band bending at interfaces should occur in other heterostructures with similar type II broken-gap band alignments and are important

  14. Structure-property relationships in non-epitaxial chalcogenide heterostructures: the role of interface density on charge exchange

    NASA Astrophysics Data System (ADS)

    Bauers, S. R.; Ditto, J.; Moore, D. B.; Johnson, D. C.

    2016-07-01

    A homologous series of quasi-2D ([PbSe]1+δ)m(TiSe2)m nanolayered heterostructures are prepared via self-assembly of designed precursors with 1 <= m <= 4 and their structures and properties investigated. All heterostructures have the same global composition but vary in their interface density. X-ray diffraction and electron microscopy studies show that the structures consist of rock salt structured PbSe layers alternating with TiSe2 layers, and that grain size increases with m. The compounds are all metallic with upturns in resistivity at low temperature suggesting electron localization, with room temperature resistivity of 1-3 10-5 Ω m, negative Hall coefficients and Seebeck coefficients between -50 and -100 μV K-1. A decrease in the mobile carrier concentration with temperature is observed for all m and the rate increases with increasing low-dimensionality. Decreasing the interface density also decreases the average carrier concentration while increasing the electron mobility. The Seebeck coefficients systematically increase in magnitude as m is increased, but the net effect to the power factor is small due to a compensating increase in resistivity. The observed transport behavior is not described by the simple rigid band models with charge transfer between constituents used previously. Charge exchange between constituents stabilizes the intergrowth, but also introduces mobile carriers and interfacial band bending that must play a role in the transport behavior of the heterostructures. As chemical potentials equilibrate in high m heterostructures there is a decrease in total coulombic stabilization as there are fewer interfaces, so m = 1 is likely to be most stable. This rationalizes why the structurally similar misfit layer compounds with m = 1 are often the only intergrowths that can be prepared. Charge transfer and band bending at interfaces should occur in other heterostructures with similar type II broken-gap band alignments and are important

  15. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes

    PubMed Central

    Brunton, Emma K.; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B.; Hagh Gooie, Saman; Lowery, Arthur J.; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm-2.ph-1. Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm-2.ph-1 for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm2). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm2). PMID:26029097

  16. In vivo comparison of the charge densities required to evoke motor responses using novel annular penetrating microelectrodes

    PubMed Central

    Brunton, Emma K.; Winther-Jensen, Bjorn; Wang, Chun; Yan, Edwin B.; Hagh Gooie, Saman; Lowery, Arthur J.; Rajan, Ramesh

    2015-01-01

    Electrodes for cortical stimulation need to deliver current to neural tissue effectively and safely. We have developed electrodes with a novel annular geometry for use in cortical visual prostheses. Here, we explore a critical question on the ideal annulus height to ensure electrical stimulation will be safe and effective. We implanted single electrodes into the motor cortex of anesthetized rats and measured the current required to evoke a motor response to stimulation, and the charge injection capacity (CIC) of the electrodes. We compared platinum iridium (PtIr) electrodes with different annulus heights, with and without a coating of porous titanium nitride (TiN). Threshold charge densities to evoke a motor response ranged from 12 to 36 μC.cm-2.ph-1. Electrodes with larger geometric surface areas (GSAs) required higher currents to evoke responses, but lower charge densities. The addition of a porous TiN coating did not significantly influence the current required to evoke a motor response. The CIC of both electrode types was significantly reduced in vivo compared with in vitro measurements. The measured CIC was 72 and 18 μC.cm-2.ph-1 for electrodes with and without a TiN coating, respectively. These results support the use of PtIr annular electrodes with annulus heights greater than 100 μm (GSA of 38, 000 μm2). However, if the electrodes are coated with porous TiN the annulus height can be reduced to 40 μm (GSA of 16,000 μm2). PMID:26283905

  17. Effective bridge spectral density for long-range biological energy and charge transfer

    NASA Astrophysics Data System (ADS)

    Kühn, Oliver; Rupasov, Valery; Mukamel, Shaul

    1996-04-01

    The role of medium-induced relaxation of intermediate (bridge) sites in energy and charge transfer processes in molecular aggregates of arbitrary size and geometry is explored by means of Green's function techniques. The coupling of electronic and (solvent and intramolecular) nuclear degrees of freedom is incorporated using the Brownian oscillator model, which allows an exact calculation of the necessary two-point and four-point correlation functions of exciton operators. The signatures of energy transfer and spectral diffusion in time- and frequency-resolved fluorescence spectroscopy are studied. A unified expression for the frequency-dependent transfer rate is derived, which interpolates between the sequential and superexchange limits. Numerical results and a Liouville space pathway analysis for a donor-acceptor system coupled through a single bridge molecule are presented.

  18. Switching of Slow Magnetic Relaxation Dynamics in Mononuclear Dysprosium(III) Compounds with Charge Density.

    PubMed

    Lim, Kwang Soo; Baldoví, José J; Lee, Woo Ram; Song, Jeong Hwa; Yoon, Sung Won; Suh, Byoung Jin; Coronado, Eugenio; Gaita-Ariño, Alejandro; Hong, Chang Seop

    2016-06-01

    The symmetry around a Dy ion is recognized to be a crucial parameter dictating magnetization relaxation dynamics. We prepared two similar square-antiprismatic complexes, [Dy(LOMe)2(H2O)2](PF6) (1) and Dy(LOMe)2(NO3) (2), where LOMe = [CpCo{P(O)(O(CH3))2}3], including either two neutral water molecules (1) or an anionic nitrate ligand (2). We demonstrated that in this case relaxation dynamics is dramatically affected by the introduction of a charged ligand, stabilizing the easy axis of magnetization along the nitrate direction. We also showed that the application of either a direct-current field or chemical dilution effectively stops quantum tunneling in the ground state of 2, thereby increasing the relaxation time by over 3 orders of magnitude at 3.5 K. PMID:27186802

  19. Preparation and Charge Density in (Co, Fe)-Doped La-Ca-Based Chromite

    NASA Astrophysics Data System (ADS)

    Saravanan, R.; Thenmozhi, N.; Fu, Yen-Pei

    2016-05-01

    Transition metal-doped lanthanum chromites (La0.8Ca0.2)(Cr0.9-x Co0.1Fe x )O3 (x = 0.03, 0.06, 0.09, 0.12) have been synthesized by solid state reaction method. The synthesized samples were characterized for their structural properties using powder x-ray diffraction analysis, which shows that the grown samples are orthorhombic in structure with single phase. The nature of bonding and the charge distribution of the grown samples have been analyzed by maximum entropy method. Further, the samples were characterized for their optical and magnetic properties using ultraviolet-visible spectra and vibrating sample magnetometry. The microstructural studies were carried by scanning electron microscopy/electron dispersive x-ray spectroscopy techniques. From the optical absorption spectra, it was found that the energy band gap of the samples ranges from 2.135 eV to 2.405 eV. From vibrating sample magnetometer measurements, ferromagnetic like behaviour with large coercive field was observed for Fe doping concentration of x = 0.12. Since the doped lanthanum chromites have good mechanical properties and electrical conductivity at high temperature, these materials are used in solid oxide fuel cells.

  20. Preparation and Charge Density in (Co, Fe)-Doped La-Ca-Based Chromite

    NASA Astrophysics Data System (ADS)

    Saravanan, R.; Thenmozhi, N.; Fu, Yen-Pei

    2016-08-01

    Transition metal-doped lanthanum chromites (La0.8Ca0.2)(Cr0.9- x Co0.1Fe x )O3 ( x = 0.03, 0.06, 0.09, 0.12) have been synthesized by solid state reaction method. The synthesized samples were characterized for their structural properties using powder x-ray diffraction analysis, which shows that the grown samples are orthorhombic in structure with single phase. The nature of bonding and the charge distribution of the grown samples have been analyzed by maximum entropy method. Further, the samples were characterized for their optical and magnetic properties using ultraviolet-visible spectra and vibrating sample magnetometry. The microstructural studies were carried by scanning electron microscopy/electron dispersive x-ray spectroscopy techniques. From the optical absorption spectra, it was found that the energy band gap of the samples ranges from 2.135 eV to 2.405 eV. From vibrating sample magnetometer measurements, ferromagnetic like behaviour with large coercive field was observed for Fe doping concentration of x = 0.12. Since the doped lanthanum chromites have good mechanical properties and electrical conductivity at high temperature, these materials are used in solid oxide fuel cells.

  1. Photoemission study of the electronic structure and charge density waves of Na₂Ti₂Sb₂O

    SciTech Connect

    Tan, S. Y.; Jiang, J.; Ye, Z. R.; Niu, X. H.; Song, Y.; Zhang, C. L.; Dai, P. C.; Xie, B. P.; Lai, X. C.; Feng, D. L.

    2015-04-30

    The electronic structure of Na₂Ti₂Sb₂O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na₂Ti₂Sb₂O in the non-magnetic state, which indicates that there is no magnetic order in Na₂Ti₂Sb₂O and the electronic correlation is weak. Polarization dependent ARPES results suggest the multi-band and multi-orbital nature of Na₂Ti₂Sb₂O. Photon energy dependent ARPES results suggest that the electronic structure of Na₂Ti₂Sb₂O is rather two-dimensional. Moreover, we find a density wave energy gap forms below the transition temperature and reaches 65 meV at 7 K, indicating that Na₂Ti₂Sb₂O is likely a weakly correlated CDW material in the strong electron-phonon interaction regime. (author)

  2. Charge transport across organic heterostructure: Role of interfacial density of states

    SciTech Connect

    Tripathi, Durgesh C.; Mohapatra, Y. N.

    2014-08-14

    The mechanism of carrier transport across organic-organic hetero-interfaces is crucial for organic devices. For purposes of this study, we choose two hole transport materials 4, 4′, 4″-tris(N-3-methylphenyl-N-phenyl-amino) triphenyl-amine (m-MTDATA) and N, N′-diphenyl-N, N′-bis(1-naphthyl) (1, 1′-biphenyl)-4, 4′diamine. We demonstrate that transport across such interfaces can be controlled by introducing a thin undoped layer, which is chosen to be 10–30 nm of m-MTDATA layer in this particular case. By correlating the low frequency capacitance-voltage and temperature dependence of current density-voltage (J-V) characteristics, we show that the occupation of local density of states (LDOS) on both sides controls the transport at the hetero-interface and that it can be modified by the introduction of interlayer. The thickness of the undoped interlayer effectively acts as a control on carrier concentration at the interface leading to the modification of the effective energy offset, and overlap of the LDOS. The slope of the J-V characteristics in the exponential regime has a temperature dependent term and a purely voltage dependent term. The temperature dependence of J-V characteristics is explained by including field dependence of mobility and tunneling across LDOS. We trace the origin of the offset at the hetero-interface and estimate its values for the different cases consistent with the proposed model of thermally assisted tunneling at the interface.

  3. Unusual dimensionality effects and surface charge density in 2D Mg(OH)2

    NASA Astrophysics Data System (ADS)

    Suslu, Aslihan; Wu, Kedi; Sahin, Hasan; Chen, Bin; Yang, Sijie; Cai, Hui; Aoki, Toshihiro; Horzum, Seyda; Kang, Jun; Peeters, Francois M.; Tongay, Sefaattin

    2016-02-01

    We present two-dimensional Mg(OH)2 sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)2 sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)2 have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)2 is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)2 sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)2 sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)2, naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)2, but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.

  4. Unusual dimensionality effects and surface charge density in 2D Mg(OH)2

    PubMed Central

    Suslu, Aslihan; Wu, Kedi; Sahin, Hasan; Chen, Bin; Yang, Sijie; Cai, Hui; Aoki, Toshihiro; Horzum, Seyda; Kang, Jun; Peeters, Francois M.; Tongay, Sefaattin

    2016-01-01

    We present two-dimensional Mg(OH)2 sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)2 sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)2 have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)2 is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)2 sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)2 sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)2, naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)2, but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. PMID:26846617

  5. Unusual dimensionality effects and surface charge density in 2D Mg(OH)2.

    PubMed

    Suslu, Aslihan; Wu, Kedi; Sahin, Hasan; Chen, Bin; Yang, Sijie; Cai, Hui; Aoki, Toshihiro; Horzum, Seyda; Kang, Jun; Peeters, Francois M; Tongay, Sefaattin

    2016-01-01

    We present two-dimensional Mg(OH)2 sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)2 sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)2 have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)2 is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)2 sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)2 sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)2, naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)2, but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. PMID:26846617

  6. Short-ranged and short-lived charge-density-wave order and pseudogap features in underdoped cuprate superconductors

    NASA Astrophysics Data System (ADS)

    Greco, Andrés; Bejas, Matías

    2011-06-01

    The pseudogap phase of high-Tc cuprates is controversially attributed to preformed pairs or to a phase which coexists and competes with superconductivity. One of the challenges is to develop theoretical and experimental studies in order to distinguish between both proposals. Very recently, researchers at Stanford have reported [M. Hashimoto , Nat. Phys.PRLTAO1745-247310.1038/nphys1632 6, 414 (2010); R.-H. He , ScienceSCIEAS0036-807510.1126/science.1198415 331, 1579 (2011)] angle-resolved photoemission spectroscopy experiments on Pb-Bi2201 supporting the point of view that the pseudogap is distinct from superconductivity and associated to a spacial symmetry breaking without long-range order. In this paper, we show that many features reported by these experiments can be described in the framework of the t-J model considering self-energy effects in the proximity to a d charge-density-wave instability.

  7. Electronic band structure and charge density wave transition in quasi-2D KMo6O17 purple bronze

    NASA Astrophysics Data System (ADS)

    Valbuena, M. A.; Avila, J.; Vyalikh, D. V.; Guyot, H.; Laubschat, C.; Molodtsov, S. L.; Asensio, M. C.

    2008-03-01

    High resolution angle-resolved photoemission of quasi-2D KMo6O17 purple bronze has been performed in the range from room temperature to 130 K, slightly above the charge density wave (CDW) transition (Tc = 110 K), and down to 35 K (well below Tc). In this paper we report a detailed study of how electronic band structure is affected by this transition driven by the hidden nesting scenario. The expected spectroscopic fingerprints of the CDW phase transition have been found and discussed according to the hidden one dimension and the development of a quasi-commensurate CDW. The excellent agreement between theory and our experimental results makes of potassium purple bronze a reference system for studying this type of instabilities.

  8. Discovery of an Unconventional Charge Density Wave at the Surface of K_{0.9}Mo_{6}O_{17}.

    PubMed

    Mou, Daixiang; Sapkota, A; Kung, H-H; Krapivin, Viktor; Wu, Yun; Kreyssig, A; Zhou, Xingjiang; Goldman, A I; Blumberg, G; Flint, Rebecca; Kaminski, Adam

    2016-05-13

    We use angle resolved photoemission spectroscopy, Raman spectroscopy, low energy electron diffraction, and x-ray scattering to reveal an unusual electronically mediated charge density wave (CDW) in K_{0.9}Mo_{6}O_{17}. Not only does K_{0.9}Mo_{6}O_{17} lack signatures of electron-phonon coupling, but it also hosts an extraordinary surface CDW, with T_{S_CDW}=220  K nearly twice that of the bulk CDW, T_{B_CDW}=115  K. While the bulk CDW has a BCS-like gap of 12 meV, the surface gap is 10 times larger and well in the strong coupling regime. Strong coupling behavior combined with the absence of signatures of strong electron-phonon coupling indicates that the CDW is likely mediated by electronic interactions enhanced by low dimensionality. PMID:27232028

  9. Three-dimensional charge density wave order in YBa2Cu3O6.67 at high magnetic fields.

    PubMed

    Gerber, S; Jang, H; Nojiri, H; Matsuzawa, S; Yasumura, H; Bonn, D A; Liang, R; Hardy, W N; Islam, Z; Mehta, A; Song, S; Sikorski, M; Stefanescu, D; Feng, Y; Kivelson, S A; Devereaux, T P; Shen, Z-X; Kao, C-C; Lee, W-S; Zhu, D; Lee, J-S

    2015-11-20

    Charge density wave (CDW) correlations have been shown to universally exist in cuprate superconductors. However, their nature at high fields inferred from nuclear magnetic resonance is distinct from that measured with x-ray scattering at zero and low fields. We combined a pulsed magnet with an x-ray free-electron laser to characterize the CDW in YBa2Cu3O6.67 via x-ray scattering in fields of up to 28 tesla. While the zero-field CDW order, which develops at temperatures below ~150 kelvin, is essentially two dimensional, at lower temperature and beyond 15 tesla, another three-dimensionally ordered CDW emerges. The field-induced CDW appears around the zero-field superconducting transition temperature; in contrast, the incommensurate in-plane ordering vector is field-independent. This implies that the two forms of CDW and high-temperature superconductivity are intimately linked. PMID:26541608

  10. Discovery of an Unconventional Charge Density Wave at the Surface of K0.9Mo6O17

    NASA Astrophysics Data System (ADS)

    Mou, Daixiang; Sapkota, A.; Kung, H.-H.; Krapivin, Viktor; Wu, Yun; Kreyssig, A.; Zhou, Xingjiang; Goldman, A. I.; Blumberg, G.; Flint, Rebecca; Kaminski, Adam

    2016-05-01

    We use angle resolved photoemission spectroscopy, Raman spectroscopy, low energy electron diffraction, and x-ray scattering to reveal an unusual electronically mediated charge density wave (CDW) in K0.9 Mo6 O17 . Not only does K0.9 Mo6 O17 lack signatures of electron-phonon coupling, but it also hosts an extraordinary surface CDW, with TS _CDW =220 K nearly twice that of the bulk CDW, TB _CDW =115 K . While the bulk CDW has a BCS-like gap of 12 meV, the surface gap is 10 times larger and well in the strong coupling regime. Strong coupling behavior combined with the absence of signatures of strong electron-phonon coupling indicates that the CDW is likely mediated by electronic interactions enhanced by low dimensionality.

  11. Cyclic voltammetry on sputter-deposited films of electrochromic Ni oxide: Power-law decay of the charge density exchange

    SciTech Connect

    Wen, Rui-Tao Granqvist, Claes G.; Niklasson, Gunnar A.

    2014-10-20

    Ni-oxide-based thin films were produced by reactive direct-current magnetron sputtering and were characterized by X-ray diffraction and Rutherford backscattering spectroscopy. Intercalation of Li{sup +} ions was accomplished by cyclic voltammetry (CV) in an electrolyte of LiClO{sub 4} in propylene carbonate, and electrochromism was documented by spectrophotometry. The charge density exchange, and hence the optical modulation span, decayed gradually upon repeated cycling. This phenomenon was accurately described by an empirical power law, which was valid for at least 10{sup 4} cycles when the applied voltage was limited to 4.1 V vs Li/Li{sup +}. Our results allow lifetime assessments for one of the essential components in an electrochromic device such as a “smart window” for energy-efficient buildings.

  12. Electronic structure of novel charge transfer compounds: application of Fermi orbital self-interaction corrected density functional theory

    NASA Astrophysics Data System (ADS)

    Hahn, Torsten; Rückerl, Florian; Liebing, Simon; Pederson, Mark

    We present our experimental and theoretical results on novel Picene/F4TCNQ and Manganese-Phthalocyanine/F4TCNQ donor / acceptor systems. We apply the recently developed Fermi-orbital based approach for self-interaction corrected density functional theory (FO-SIC DFT) to these materials and compare the results to standard DFT calculations and to experimental data obtained by photoemission spectroscopy. We focus our analysis on the description of the magnitude of the ground state charge transfer and on the details of the formed hybrid orbitals. Further, we show that for weakly bound donor / acceptor systems the FO-SIC approach delivers a more realistic description of the electronic structure compared to standard DFT calculations Support by DFG FOR1154 is greatly acknowledged.

  13. Structure and control of charge density waves in two-dimensional 1T-TaS2.

    PubMed

    Tsen, Adam W; Hovden, Robert; Wang, Dennis; Kim, Young Duck; Okamoto, Junichi; Spoth, Katherine A; Liu, Yu; Lu, Wenjian; Sun, Yuping; Hone, James C; Kourkoutis, Lena F; Kim, Philip; Pasupathy, Abhay N

    2015-12-01

    The layered transition metal dichalcogenides host a rich collection of charge density wave phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex states by purely electronic methods has been a long-sought scientific and technological goal. Here, we show how this can be achieved in 1T-TaS2 in the 2D limit. We first demonstrate that the intrinsic properties of atomically thin flakes are preserved by encapsulation with hexagonal boron nitride in inert atmosphere. We use this facile assembly method together with transmission electron microscopy and transport measurements to probe the nature of the 2D state and show that its conductance is dominated by discommensurations. The discommensuration structure can be precisely tuned in few-layer samples by an in-plane electric current, allowing continuous electrical control over the discommensuration-melting transition in 2D. PMID:26598707

  14. Structure and control of charge density waves in two-dimensional 1T-TaS2

    PubMed Central

    Tsen, Adam W.; Hovden, Robert; Wang, Dennis; Kim, Young Duck; Okamoto, Junichi; Spoth, Katherine A.; Liu, Yu; Lu, Wenjian; Sun, Yuping; Hone, James C.; Kourkoutis, Lena F.; Kim, Philip; Pasupathy, Abhay N.

    2015-01-01

    The layered transition metal dichalcogenides host a rich collection of charge density wave phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex states by purely electronic methods has been a long-sought scientific and technological goal. Here, we show how this can be achieved in 1T-TaS2 in the 2D limit. We first demonstrate that the intrinsic properties of atomically thin flakes are preserved by encapsulation with hexagonal boron nitride in inert atmosphere. We use this facile assembly method together with transmission electron microscopy and transport measurements to probe the nature of the 2D state and show that its conductance is dominated by discommensurations. The discommensuration structure can be precisely tuned in few-layer samples by an in-plane electric current, allowing continuous electrical control over the discommensuration-melting transition in 2D. PMID:26598707

  15. Cyclic voltammetry on sputter-deposited films of electrochromic Ni oxide: Power-law decay of the charge density exchange

    NASA Astrophysics Data System (ADS)

    Wen, Rui-Tao; Granqvist, Claes G.; Niklasson, Gunnar A.

    2014-10-01

    Ni-oxide-based thin films were produced by reactive direct-current magnetron sputtering and were characterized by X-ray diffraction and Rutherford backscattering spectroscopy. Intercalation of Li+ ions was accomplished by cyclic voltammetry (CV) in an electrolyte of LiClO4 in propylene carbonate, and electrochromism was documented by spectrophotometry. The charge density exchange, and hence the optical modulation span, decayed gradually upon repeated cycling. This phenomenon was accurately described by an empirical power law, which was valid for at least 104 cycles when the applied voltage was limited to 4.1 V vs Li/Li+. Our results allow lifetime assessments for one of the essential components in an electrochromic device such as a "smart window" for energy-efficient buildings.

  16. Strong anharmonicity induces quantum melting of charge density wave in 2 H -NbSe2 under pressure

    NASA Astrophysics Data System (ADS)

    Leroux, Maxime; Errea, Ion; Le Tacon, Mathieu; Souliou, Sofia-Michaela; Garbarino, Gaston; Cario, Laurent; Bosak, Alexey; Mauri, Francesco; Calandra, Matteo; Rodière, Pierre

    2015-10-01

    The pressure and temperature dependence of the phonon dispersion of 2 H -NbSe2 is measured by inelastic x-ray scattering. A strong temperature dependent soft phonon mode, reminiscent of the charge density wave (CDW), is found to persist up to a pressure as high as 16 GPa, far above the critical pressure at which the CDW disappears at 0 K. By using ab initio calculations beyond the harmonic approximation, we obtain an accurate, quantitative description of the (P ,T ) dependence of the phonon spectrum. Our results show that the rapid destruction of the CDW under pressure is related to the zero mode vibrations—or quantum fluctuations—of the lattice renormalized by the anharmonic part of the lattice potential. The calculations also show that the low-energy longitudinal acoustic mode that drives the CDW transition barely contributes to superconductivity, explaining the insensitivity of the superconducting critical temperature to the CDW transition.

  17. Bond Dissociation Energies of the Tungsten Fluorides and Their Singly-Charged Ions: A Density Functional Survey

    NASA Technical Reports Server (NTRS)

    Dyall, Kenneth G.; Arnold, James (Technical Monitor)

    1999-01-01

    The dissociation of WF6 and the related singly-charged cations and anions into the lower fluorides and fluorine atoms has been investigated theoretically using density functional theory (B3LYP) and relativistic effective core potentials, with estimates of spin-orbit effects included using a simple model. The inclusion of spin-orbit is essential for a correct description of the thermochemistry. The total atomization energy of the neutral and anionic WF6 is reproduced to within 25 kcal/mol, but comparison of individual bond dissociation energies with available experimental data shows discrepancies of up to 10 kcal/mol. The results are nevertheless useful to help resolve discrepancies in experimental data and provide estimates of missing data.

  18. Three-dimensional charge density wave order in YBa2Cu3O6.67 at high magnetic fields

    DOE PAGESBeta

    Gerber, S.; Jang, H.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Bonn, D. A.; Liang, R.; Hardy, W. N.; Islam, Z.; Mehta, A.; et al

    2015-11-20

    In this study, charge density wave (CDW) correlations have recently been shown to universally exist in cuprate superconductors. However, their nature at high fields inferred from nuclear magnetic resonance is distinct from that measured by x-ray scattering at zero and low fields. Here we combine a pulsed magnet with an x-ray free electron laser to characterize the CDW in YBa2Cu3O6.67 via x-ray scattering in fields up to 28 Tesla. While the zero-field CDW order, which develops below T ~ 150 K, is essentially two-dimensional, at lower temperature and beyond 15 Tesla, another three-dimensionally ordered CDW emerges. The field-induced CDW onsetsmore » around the zero-field superconducting transition temperature, yet the incommensurate in-plane ordering vector is field-independent. This implies that the two forms of CDW and high-temperature superconductivity are intimately linked.« less

  19. Discovery of an unconventional charge density wave at the surface of K0.9Mo6O17

    DOE PAGESBeta

    Mou, Daixiang; Sapkota, Aashish; Kung, H. -H.; Krapivin, Viktor; Wu, Yun; Kreyssig, A.; Zhou, Xingjiang; Goldman, A. I.; Blumberg, G.; Flint, Rebecca; et al

    2016-05-13

    In this study, we use angle resolved photoemission spectroscopy, Raman spectroscopy, low energy electron diffraction, and x-ray scattering to reveal an unusual electronically mediated charge density wave (CDW) in K0.9Mo6O17. Not only does K0.9Mo6O17 lack signatures of electron-phonon coupling, but it also hosts an extraordinary surface CDW, with TS_CDW = 220 K nearly twice that of the bulk CDW, TB_CDW = 115 K. While the bulk CDW has a BCS-like gap of 12 meV, the surface gap is 10 times larger and well in the strong coupling regime. Strong coupling behavior combined with the absence of signatures of strong electron-phononmore » coupling indicates that the CDW is likely mediated by electronic interactions enhanced by low dimensionality.« less

  20. Time-Dependent Ginzburg-Landau Equation and Boltzmann Transport Equation for Charge-Density-Wave Conductors

    NASA Astrophysics Data System (ADS)

    Takane, Yositake; Hayashi, Masahiko; Ebisawa, Hiromichi

    2016-08-01

    The time-dependent Ginzburg-Landau equation and the Boltzmann transport equation for charge-density-wave (CDW) conductors are derived from a microscopic one-dimensional model by applying the Keldysh Green's function approach under a quasiclassical approximation. The effects of an external electric field and impurity pinning of the CDW are fully taken into account without relying on a phenomenological argument. These equations simultaneously describe the spatiotemporal dynamics of both the CDW and quasiparticles; thus, they serve as a starting point to develop a general framework to analyze various nonequilibrium phenomena, such as current conversion between the CDW condensate and quasiparticles, in realistic CDW conductors. It is shown that, in typical situations, the equations correctly describe the nonlinear behavior of electric conductivity in a simpler manner.

  1. Order-disorder transition in the surface charge-density-wave phase of Cu(001)-c(4x4)-In

    SciTech Connect

    Hatta, S.; Okuyama, H.; Aruga, T.; Sakata, O.

    2005-08-15

    We have investigated the x-ray critical scattering from In/Cu(001) near the charge-density-wave phase transition. The critical exponents of the temperature dependence of the order parameter, the susceptibility, and the correlation length of the order parameter fluctuations are in agreement with those expected for a two-dimensional Ising-type phase transition. The lattice transition temperature, T{sub cl}=345 K, is 60 K lower than that for the electronic transition reported recently. The surface phase transition in this system is not well described by conventional weak- or strong-coupling theories, which assume a single characteristic energy gap. It is suggested that the electronic and lattice degrees of freedom on the surface are governed separately by two different energy gaps.

  2. Three-Dimensional Charge Density Wave Order in YBa2Cu3O6.67 at High Magnetic Fields

    SciTech Connect

    Gerber, S.; Jang, H.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Bonn, D. A.; Liang, R.; Hardy, W.; Islam, Z.; Lee, W. -S.; Zhu, D.; Lee, J. -S.

    2015-11-20

    Charge density wave (CDW) correlations have been shown to universally exist in cuprate superconductors. However, their nature at high fields inferred from nuclear magnetic resonance is distinct from that measured by x-ray scattering at zero and low fields. Here we combine a pulsed magnet with an x-ray free electron laser to characterize the CDW in YBa2Cu3O6.67 via x-ray scattering in fields up to 28 Tesla. While the zero-field CDW order, which develops below T ~ 150 K, is essentially two-dimensional, at lower temperature and beyond 15 Tesla, another three-dimensionally ordered CDW emerges. The field-induced CDW onsets around the zero-field superconducting transition temperature, yet the incommensurate inplane ordering vector is field-independent. This implies that the two forms of CDW and hightemperature superconductivity are intimately linked.

  3. Quasiparticle interference, quasiparticle interactions, and the origin of the charge density wave in 2H–NbSe2

    DOE PAGESBeta

    Arguello, C. J.; Rosenthal, E. P.; Andrade, E. F.; Jin, W.; Yeh, P. C.; Zaki, N.; Jia, S.; Cava, R. J.; Fernandes, R. M.; Millis, A. J.; et al

    2015-01-21

    We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe₂, that we measure by scanning tunneling spectroscopic imaging. We show from the momentum and energy dependence of the quasiparticle interference that Fermi surface nesting is inconsequential to charge density wave formation in 2H-NbSe₂. Thus, we demonstrate that by combining quasiparticle interference data with additional knowledge of the quasiparticle band structure from angle resolved photoemission measurements, one can extract the wavevector and energy dependence of the important electronic scattering processes thereby obtaining direct information both about the fermiologymore » and the interactions. In 2H-NbSe₂, we use this combination to show that the important near-Fermi-surface electronic physics is dominated by the coupling of the quasiparticles to soft mode phonons at a wave vector different from the CDW ordering wave vector.« less

  4. Injectable hydrogels with high fixed charge density and swelling pressure for nucleus pulposus repair: biomimetic glycosaminoglycan analogues.

    PubMed

    Sivan, S S; Roberts, S; Urban, J P G; Menage, J; Bramhill, J; Campbell, D; Franklin, V J; Lydon, F; Merkher, Y; Maroudas, A; Tighe, B J

    2014-03-01

    The load-bearing biomechanical role of the intervertebral disc is governed by the composition and organization of its major macromolecular components, collagen and aggrecan. The major function of aggrecan is to maintain tissue hydration, and hence disc height, under the high loads imposed by muscle activity and body weight. Key to this role is the high negative fixed charge of its glycosaminoglycan side chains, which impart a high osmotic pressure to the tissue, thus regulating and maintaining tissue hydration and hence disc height under load. In degenerate discs, aggrecan degrades and is lost from the disc, particularly centrally from the nucleus pulposus. This loss of fixed charge results in reduced hydration and loss of disc height; such changes are closely associated with low back pain. The present authors developed biomimetic glycosaminoglycan analogues based on sulphonate-containing polymers. These biomimetics are deliverable via injection into the disc where they polymerize in situ, forming a non-degradable, nuclear "implant" aimed at restoring disc height to degenerate discs, thereby relieving back pain. In vitro, these glycosaminoglycan analogues possess appropriate fixed charge density, hydration and osmotic responsiveness, thereby displaying the capacity to restore disc height and function. Preliminary biomechanical tests using a degenerate explant model showed that the implant adapts to the space into which it is injected and restores stiffness. These hydrogels mimic the role taken by glycosaminoglycans in vivo and, unlike other hydrogels, provide an intrinsic swelling pressure, which can maintain disc hydration and height under the high and variable compressive loads encountered in vivo. PMID:24270091

  5. Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

    SciTech Connect

    Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei

    2015-05-14

    Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication. This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.

  6. Drift and diffusion of spin and charge density waves in a two-dimensional electron gas

    NASA Astrophysics Data System (ADS)

    Yang, Luyi; Koralek, J. D.; Orenstein, J.; Tibbetts, D. R.; Reno, J. L.; Lilly, M. P.

    2011-03-01

    We use transient grating spectroscopy (TGS) to study the persistent spin helix (PSH) state and electron-hole density wave (EHDW) in a 2D electron gas in the presence of an in-plane electric field parallel to the wavevector of the PSH or EHDW. By directly measuring the phase, we can measure the PSH and EHDW displacement with 10 nm spatial and sub-picosecond time resolution. We obtain both the spin diffusion and mobility and ambipolar diffusion and mobility from the TGS measurements of PSH and EHDW, respectively. The spin transresistivity extracted from the spin diffusion is in excellent agreement with the RPA theory of spin Coulomb drag (SCD). The spin mobility data indicate that SCD may also play a role in the spin wave drifting process. From the ambipolar diffusion and mobility, we obtain the transresistivity of electrons and holes in the same layer, which is much stronger than is typically seen in the conventional Coulomb drag experiments on coupled quantum wells.

  7. Photoemission study of the electronic structure and charge density waves of Na₂Ti₂Sb₂O

    DOE PAGESBeta

    Tan, S. Y.; Jiang, J.; Ye, Z. R.; Niu, X. H.; Song, Y.; Zhang, C. L.; Dai, P. C.; Xie, B. P.; Lai, X. C.; Feng, D. L.

    2015-04-30

    The electronic structure of Na₂Ti₂Sb₂O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na₂Ti₂Sb₂O in the non-magnetic state, which indicates that there is no magnetic order in Na₂Ti₂Sb₂O and the electronic correlation is weak. Polarization dependent ARPES results suggest the multi-band and multi-orbital nature of Na₂Ti₂Sb₂O. Photon energy dependent ARPES results suggest that the electronic structure of Na₂Ti₂Sb₂O is rather two-dimensional. Moreover, we find a density wave energy gap forms below the transition temperature and reaches 65 meV atmore » 7 K, indicating that Na₂Ti₂Sb₂O is likely a weakly correlated CDW material in the strong electron-phonon interaction regime. (author)« less

  8. Singlet and triplet excitons and charge polarons in cycloparaphenylenes. A density functional theory study

    DOE PAGESBeta

    Liu, Jin; Adamska, Lyudmyla; Doorn, Stephen K.; Tretiak, Sergei

    2015-05-14

    Conformational structure and the electronic properties of various electronic excitations in cycloparaphenylenes (CPPs) are calculated using hybrid Density Functional Theory (DFT). The results demonstrate that wavefunctions of singlet and triplet excitons as well as the positive and negative polarons remain fully delocalized in CPPs. In contrast, these excitations in larger CPP molecules become localized on several phenyl rings, which are locally planarized, while the undeformed ground state geometry is preserved on the rest of the hoop. As evidenced by the measurements of bond-length alternation and dihedral angles, localized regions show stronger hybridization between neighboring bonds and thus enhanced electronic communication.more » This effect is even more significant in the smaller hoops, where phenyl rings have strong quinoid character in the ground state. Thus, upon excitation, electron–phonon coupling leads to the self-trapping of the electronic wavefunction and release of energy from fractions of an eV up to two eVs, depending on the type of excitation and the size of the hoop. The impact of such localization on electronic and optical properties of CPPs is systematically investigated and compared with the available experimental measurements.« less

  9. Spectroscopic analysis and charge transfer interaction studies of 4-benzyloxy-2-nitroaniline insecticide: A density functional theoretical approach

    NASA Astrophysics Data System (ADS)

    Arul Dhas, D.; Hubert Joe, I.; Roy, S. D. D.; Balachandran, S.

    2015-01-01

    A widespread exploration on the intra-molecular charge transfer interaction through an efficient π-conjugated path from a strong electron-donor group (amino) to a strong electron-acceptor group (nitro) has been carried out using FTIR, FT-Raman, UV-Vis, fluorescence and NMR spectra on insecticide compound 4-benzyloxy-2-nitroaniline. Density functional theory method is used to determine optimized molecular geometry, harmonic vibrational wavenumbers and intensities using 6-311G(d,p) basis set by means of Gaussian 09W program suit. A comprehensive investigation on the sp2 to sp3 hybridization and non-planarity property has been performed. Natural bond orbital analysis is used to study the existence of C-H⋯O, N-H⋯O and C-H⋯π proper and improper hydrogen bonds. The HOMO and LUMO analysis reveals the possibility of charge transfer within the molecule. A complete assignment of the experimental absorption peaks in the ultraviolet region has also been performed. Isotropic chemical shifts of 13C, 1H, 15N and 18O NMR and nuclear spin-spin coupling constants have been computed using the gauge-invariant atomic orbital method. The biological activity of substituent amino and nitro groups are evident from the hydrogen bonds through which the target amino acids are linked to the drug as evidenced from molecular docking.

  10. Density functional studies on wurtzite piezotronic transistors: influence of different semiconductors and metals on piezoelectric charge distribution and Schottky barrier

    NASA Astrophysics Data System (ADS)

    Liu, Wei; Zhang, Aihua; Zhang, Yan; Wang, Zhong Lin

    2016-05-01

    The mechanical–electrical coupling properties of piezoelectric semiconductors endow these materials with novel device applications in microelectromechanical systems, sensors, human–computer interfaces, etc. When an applied strain is exerted on a piezoelectric semiconductor, piezoelectric charges are generated at the surface or interface of the semiconductor, which can be utilized to control the electronic transport characteristics. This is the fundamental working mechanism of piezotronic devices, called the piezotronic effect. In the present report, a series of piezotronic transistors composed of different electrode metals and semiconductors is examined using density functional theory calculation. It is found that the influence of semiconductors on the piezotronic effect is larger than the impact of metals, and GaN and CdS are promising candidates for piezotronic and piezo-phototronic devices, respectively. The width of the piezoelectric charge distribution obtained in the present study can be used as a parameter in classical finite-element-method based simulations, which provide guidance on designing high-performance piezotronic devices.

  11. Density functional studies on wurtzite piezotronic transistors: influence of different semiconductors and metals on piezoelectric charge distribution and Schottky barrier.

    PubMed

    Liu, Wei; Zhang, Aihua; Zhang, Yan; Wang, Zhong Lin

    2016-05-20

    The mechanical-electrical coupling properties of piezoelectric semiconductors endow these materials with novel device applications in microelectromechanical systems, sensors, human-computer interfaces, etc. When an applied strain is exerted on a piezoelectric semiconductor, piezoelectric charges are generated at the surface or interface of the semiconductor, which can be utilized to control the electronic transport characteristics. This is the fundamental working mechanism of piezotronic devices, called the piezotronic effect. In the present report, a series of piezotronic transistors composed of different electrode metals and semiconductors is examined using density functional theory calculation. It is found that the influence of semiconductors on the piezotronic effect is larger than the impact of metals, and GaN and CdS are promising candidates for piezotronic and piezo-phototronic devices, respectively. The width of the piezoelectric charge distribution obtained in the present study can be used as a parameter in classical finite-element-method based simulations, which provide guidance on designing high-performance piezotronic devices. PMID:27053577

  12. Pressure dependence of the optical properties of the charge-density-wave compound LaTe2

    SciTech Connect

    Lavagnini, M.; Sacchetti, A.; Degiorgi, L.; Arcangeletti, E.; Baldassarre, L.; Postorino, P.; Lupi, S.; Perucchi, A.; Shin, K.Y.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2009-12-14

    We report the pressure dependence of the optical response of LaTe{sub 2}, which is deep in the charge-density-wave (CDW) ground state even at 300 K. The reflectivity spectrum is collected in the mid-infrared spectral range at room temperature and at pressures between 0 and 7 GPa. We extract the energy scale due to the single particle excitation across the CDW gap and the Drude weight. We establish that the gap decreases upon compressing the lattice, while the Drude weight increases. This signals a reduction in the quality of nesting upon applying pressure, therefore inducing a lesser impact of the CDW condensate on the electronic properties of LaTe{sub 2}. The consequent suppression of the CDW gap leads to a release of additional charge carriers, manifested by the shift of weight from the gap feature into the metallic component of the optical response. On the contrary, the power-law behavior, seen in the optical conductivity at energies above the gap excitation and indicating a weakly interacting limit within the Tomonaga-Luttinger liquid scenario, seems to be only moderately dependent on pressure.

  13. The unusual normal state and charge-density-wave order in 2H-NbSe2.

    PubMed

    Koley, S; Mohanta, N; Taraphder, A

    2015-05-13

    Competition between collective states like charge-density-wave and superconductivity, unencumbered by the spin degrees of freedom, is played out in some of the transition metal dichalcogenides. Although 2H-NbSe2 has received much less attention than some of the other members of the family (such as 1T-TiSe2 and 2H-TaSe2) of late, it shows superconductivity at 7.2 K and incommensurate charge ordering at 33 K. Recent experiments, notably angle resolved photoemission spectroscopy, have cast serious doubts on the theories based on Fermi surface nesting and electron-phonon interaction. The normal state has been found to be a poor, incoherent metal and remarkably, the coherence increases in the broken symmetry state. From a preformed excitonic liquid scenario, we show that there exists a natural understanding of the experimental data on 2H-NbSe2, based on electron-electron interaction. The collective instabilities, in this scenario, are viewed as a condensation of an incoherent excitonic liquid already present at high temperature. PMID:25880453

  14. Charge density wave and metallic state coexistence in the multiband conductor TTF[Ni (dmit ) 2]2

    NASA Astrophysics Data System (ADS)

    Kaddour, W.; Auban-Senzier, P.; Raffy, H.; Monteverde, M.; Pouget, J.-P.; Pasquier, C. R.; Alemany, P.; Canadell, E.; Valade, L.

    2014-11-01

    We have established a pressure-temperature phase diagram of TTF [Ni(dmit)2] 2 based on spin susceptibility at ambient pressure as well as longitudinal and transverse resistivity measurements under pressure up to 30 kbar. The data were analyzed on the basis of first-principles density functional theory calculations. We were able to find several phase transitions and identify three different charge density wave (CDW) states which all coexist with a metallic state in a wide temperature range and superconductivity at the lowest temperatures. This metallicity arises from the development, upon cooling, of a two-dimensional band associated to the Ni (dmit) 2 chains. At low pressure, two successive CDW transitions have been clearly identified and are associated to the successive nesting of two strongly one-dimensional bands: The LUMO and HOMOI of the Ni (dmit) 2 chains. These two transitions merge into a single one at 12 kbar which probably corresponds to the partial nesting of a bunch of LUMOs into the HOMOI's. A maximum of this unique CDW transition temperature is observed at 19 kbar. The CDW instability associated to the LUMO band is announced by an important regime of Peierls-like fluctuations in the metallic state which give rise to the progressive development of a pseudogap in the spin susceptibility which has been quantitatively analyzed using the Lee-Rice-Anderson theory.

  15. Low-temperature specific heat of the quasi-two-dimensional charge-density wave compound KMo6O17

    NASA Astrophysics Data System (ADS)

    Wang, Junfeng; Xiong, Rui; Yin, Di; Li, Changzhen; Tang, Zheng; Wang, Ququan; Shi, Jing; Wang, Yue; Wen, Haihu

    2006-05-01

    Low temperature specific heat (Cp) of quasi-two-dimensional charge-density wave (CDW) compound KMo6O17 has been studied by a relaxation method from 2to48K under zero and 12T magnetic fields. The results show that no specific heat anomaly is found at 16K under both zero and 12T magnetic fields, although an anomaly is clearly observed in the resistivity and magnetoresistance measurements. From the data between 2 and 4K , the density of states at Fermi level is estimated as 0.2eV-1permolecule and the Debye temperature is extracted to be 418K . A bump appearing in Cp/T3 is found between 4 and 48K centered around 12.5-15K , indicating that the phason excitations contribute to the total specific heat similarly as in quasi-one-dimensional CDW conductors. Using a modified Debye model, a pinning frequency of 0.73THz for KMo6O17 is estimated from the phason contribution.

  16. Structural and electron charge density studies of a nonlinear optical compound 4,4 di-methyl amino cyano biphenyl

    NASA Astrophysics Data System (ADS)

    Naima, Boubegra; Abdelkader, Chouaih; Mokhtaria, Drissi; Fodil, Hamzaoui

    2014-01-01

    The 4,4 dimethyl amino cyano biphenyl crystal (DMACB) is characterized by its nonlinear activity. The intra molecular charge transfer of this molecule results mainly from the electronic transmission of the electro-acceptor (cyano) and electro-donor (di-methyl-amino) groups. An accurate electron density distribution around the molecule has been calculated based on a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo K α radiation to sin(β)/λ = 1.24 Å-1. The integrated intensities of 13796 reflections were measured and reduced to 6501 independent reflections with I >= 3σ(I). The crystal structure was refined using the experimental model of Hansen and Coppens (1978). The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. In this article, we present the thermal motion and the structural analysis obtained from the least-square refinement based on F2 and the electron density distribution obtained from the multipolar model.

  17. Effect of pristine graphene incorporation on charge storage mechanism of three-dimensional graphene oxide: superior energy and power density retention

    PubMed Central

    Singh, Kiran Pal; Bhattacharjya, Dhrubajyoti; Razmjooei, Fatemeh; Yu, Jong-Sung

    2016-01-01

    In the race of gaining higher energy density, carbon’s capacity to retain power density is generally lost due to defect incorporation and resistance increment in carbon electrode. Herein, a relationship between charge carrier density/charge movement and supercapacitance performance is established. For this purpose we have incorporated the most defect-free pristine graphene into defective/sacrificial graphene oxide. A unique co-solvent-based technique is applied to get a homogeneous suspension of single to bi-layer graphene and graphene oxide. This suspension is then transformed into a 3D composite structure of pristine graphene sheets (GSs) and defective N-doped reduced graphene oxide (N-RGO), which is the first stable and homogenous 3D composite between GS and RGO to the best of our knowledge. It is found that incorporation of pristine graphene can drastically decrease defect density and thus decrease relaxation time due to improved associations between electrons in GS and ions in electrolyte. Furthermore, N doping is implemented selectively only on RGO and such doping is shown to improve the charge carrier density of the composite, which eventually improves the energy density. After all, the novel 3D composite structure of N-RGO and GS greatly improves energy and power density even at high current density (20 A/g). PMID:27530441

  18. Analysis of charge density and Fermi level of AlInSb/InSb single-gate high electron mobility transistor

    NASA Astrophysics Data System (ADS)

    Chandra, S. Theodore; Balamurugan, N. B.; Bhuvaneswari, M.; Anbuselvan, N.; Mohankumar, N.

    2015-06-01

    A compact model is proposed to derive the charge density of the AlInSb/InSb HEMT devices by considering the variation of Fermi level, the first subband, the second subband and sheet carrier charge density with applied gate voltage. The proposed model considers the Fermi level dependence of charge density and vice versa. The analytical results generated by the proposed model are compared and they agree well with the experimental results. The developed model can be used to implement a physics based compact model for an InSb HEMT device in SPICE applications. Project supported by the Council of Scientific & Industrial Research (CSIR), India under the Senior Research Fellowship Scheme (No. 08/237(0005)/2012-EMR-I).

  19. Effect of charge distribution over a chlorophyll dimer on the redox potential of P680 in photosystem II as studied by density functional theory calculations.

    PubMed

    Takahashi, Ryouta; Hasegawa, Koji; Noguchi, Takumi

    2008-06-17

    The effect of charge distribution over a chlorophyll dimer on the redox potential of P680 in photosystem II was studied by density functional theory calculations using the P680 coordinates in the X-ray structure. From the calculated ionization potentials of the dimer and the monomeric constituents, the decrease in the redox potential by charge delocalization over the dimer was estimated to be approximately 140 mV. Such charge delocalization was previously observed in the isolated D1-D2-Cyt b 559 complexes, whereas the charge was primarily localized on P D1 in the core complexes. The calculated potential decrease of approximately 140 mV can explain the inhibition of Y Z oxidation in the former complexes and in turn implies that the charge localization on P D1 upon formation of the core complex increases the P680 potential to the level necessary for water oxidation. PMID:18500822

  20. Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory.

    PubMed

    Ishizuka, Ryosuke; Matubayasi, Nobuyuki

    2016-02-01

    A self-consistent scheme is developed to determine the atomic partial charges of ionic liquid. Molecular dynamics (MD) simulation was conducted to sample a set of ion configurations, and these configurations were subject to density functional theory (DFT) calculations to determine the partial charges. The charges were then averaged and used as inputs for the subsequent MD simulation, and MD and DFT calculations were repeated until the MD results are not altered any more. We applied this scheme to 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([C1mim][NTf2]) and investigated its structure and dynamics as a function of temperature. At convergence, the average ionic charges were ±0.84 e at 350 K due to charge transfer among ions, where e is the elementary charge, while the reduced ionic charges do not affect strongly the density of [C1mim][NTf2] and radial distribution function. Instead, major effects are found on the energetics and dynamics, with improvements of the overestimated heat of vaporization and the too slow motions of ions observed in MD simulations using commonly used force fields. PMID:26735302

  1. Centrality dependence of the charged-particle multiplicity density at midrapidity in Pb-Pb collisions at sqrt[s(NN)] = 2.76 TeV.

    PubMed

    Aamodt, K; Abrahantes Quintana, A; Adamová, D; Adare, A M; Aggarwal, M M; Aglieri Rinella, G; Agocs, A G; Aguilar Salazar, S; Ahammed, Z; Ahmad, N; Ahmad Masoodi, A; Ahn, S U; Akindinov, A; Aleksandrov, D; Alessandro, B; Alfaro Molina, R; Alici, A; Alkin, A; Almaráz Aviña, E; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Aystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bagnasco, S; Bailhache, R; Bala, R; Baldini Ferroli, R; Baldisseri, A; Baldit, A; Bán, J; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Belikov, I; Bellini, F; Bellwied, R; Belmont-Moreno, E; Beole, S; Berceanu, I; Bercuci, A; Berdermann, E; Berdnikov, Y; Betev, L; Bhasin, A; Bhati, A K; Bianchi, L; Bianchi, N; Bianchin, C; Bielčík, J; Bielčíková, J; Bilandzic, A; Biolcati, E; Blanc, A; Blanco, F; Blanco, F; Blau, D; Blume, C; Boccioli, M; Bock, N; Bogdanov, A; Bøggild, H; Bogolyubsky, M; Boldizsár, L; Bombara, M; Bombonati, C; Book, J; Borel, H; Bortolin, C; Bose, S; Bossú, F; Botje, M; Böttger, S; Boyer, B; Braun-Munzinger, P; Bravina, L; Bregant, M; Breitner, T; Broz, M; Brun, R; Bruna, E; Bruno, G E; Budnikov, D; Buesching, H; Busch, O; Buthelezi, Z; Caffarri, D; Cai, X; Caines, H; Calvo Villar, E; Camerini, P; Canoa Roman, V; Cara Romeo, G; Carena, F; Carena, W; Carminati, F; Casanova Díaz, A; Caselle, M; Castillo Castellanos, J; Catanescu, V; Cavicchioli, C; Cerello, P; Chang, B; Chapeland, S; Charvet, J L; Chattopadhyay, S; Chattopadhyay, S; Cherney, M; Cheshkov, C; Cheynis, B; Chiavassa, E; Chibante Barroso, V; Chinellato, D D; Chochula, P; Chojnacki, M; Christakoglou, P; Christensen, C H; Christiansen, P; Chujo, T; Cicalo, C; Cifarelli, L; Cindolo, F; Cleymans, J; Coccetti, F; Coffin, J-P; Coli, S; Conesa Balbastre, G; Conesa Del Valle, Z; Constantin, P; Contin, G; Contreras, J G; Cormier, T M; Corrales Morales, Y; Cortés Maldonado, I; Cortese, P; Cosentino, M R; Costa, F; Cotallo, M E; Crescio, E; Crochet, P; Cuautle, E; Cunqueiro, L; Erasmo, G D; Dainese, A; Dalsgaard, H H; Danu, A; Das, D; Das, I; Dash, A; Dash, S; De, S; De Azevedo Moregula, A; de Barros, G O V; De Caro, A; de Cataldo, G; de Cuveland, J; De Falco, A; De Gruttola, D; De Marco, N; De Pasquale, S; De Remigis, R; de Rooij, R; Delagrange, H; Delgado Mercado, Y; Dellacasa, G; Deloff, A; Demanov, V; Dénes, E; Deppman, A; Di Bari, D; Di Giglio, C; Di Liberto, S; Di Mauro, A; Di Nezza, P; Dietel, T; Divià, R; Djuvsland, Ø; Dobrin, A; Dobrowolski, T; Domínguez, I; Dönigus, B; Dordic, O; Driga, O; Dubey, A K; Ducroux, L; Dupieux, P; Dutta Majumdar, A K; Dutta Majumdar, M R; Elia, D; Emschermann, D; Engel, H; Erdal, H A; Espagnon, B; Estienne, M; Esumi, S; Evans, D; Evrard, S; Eyyubova, G; Fabjan, C W; Fabris, D; Faivre, J; Falchieri, D; Fantoni, A; Fasel, M; Fearick, R; Fedunov, A; Fehlker, D; Fekete, V; Felea, D; Feofilov, G; Fernández Téllez, A; Ferretti, A; Ferretti, R; Figueredo, M A S; Filchagin, S; Fini, R; Finogeev, D; Fionda, F M; Fiore, E M; Floris, M; Foertsch, S; Foka, P; Fokin, S; Fragiacomo, E; Fragkiadakis, M; Frankenfeld, U; Fuchs, U; Furano, F; Furget, C; Fusco Girard, M; Gaardhøje, J J; Gadrat, S; Gagliardi, M; Gago, A; Gallio, M; Ganoti, P; Garabatos, C; Gemme, R; Gerhard, J; Germain, M; Geuna, C; Gheata, A; Gheata, M; Ghidini, B; Ghosh, P; Girard, M R; Giraudo, G; Giubellino, P; Gladysz-Dziadus, E; Glässel, P; Gomez, R; González-Trueba, L H; González-Zamora, P; González Santos, H; Gorbunov, S; Gotovac, S; Grabski, V; Grajcarek, R; Grelli, A; Grigoras, A; Grigoras, C; Grigoriev, V; Grigoryan, A; Grigoryan, S; Grinyov, B; Grion, N; Gros, P; Grosse-Oetringhaus, J F; Grossiord, J-Y; Grosso, R; Guber, F; Guernane, R; Guerra Gutierrez, C; Guerzoni, B; Gulbrandsen, K; Gulkanyan, H; Gunji, T; Gupta, A; Gupta, R; Gutbrod, H; Haaland, Ø; Hadjidakis, C; Haiduc, M; Hamagaki, H; Hamar, G; Harris, J W; Hartig, M; Hasch, D; Hasegan, D; Hatzifotiadou, D; Hayrapetyan, A; Heide, M; Heinz, M; Helstrup, H; Herghelegiu, A; Hernández, C; Herrera Corral, G; Herrmann, N; Hetland, K F; Hicks, B; Hille, P T; Hippolyte, B; Horaguchi, T; Hori, Y; Hristov, P; Hřivnáčová, I; Huang, M; Huber, S; Humanic, T J; Hwang, D S; Ichou, R; Ilkaev, R; Ilkiv, I; Inaba, M; Incani, E; Innocenti, G M; Innocenti, P G; Ippolitov, M; Irfan, M; Ivan, C; Ivanov, A; Ivanov, M; Ivanov, V; Jachołkowski, A; Jacobs, P M; Jancurová, L; Jangal, S; Janik, R; Jayarathna, S P; Jena, S; Jirden, L; Jones, G T; Jones, P G; Jovanović, P; Jung, H; Jung, W; Jusko, A; Kalcher, S; Kaliňák, P; Kalisky, M; Kalliokoski, T; Kalweit, A; Kamermans, R; Kanaki, K; Kang, E; Kang, J H; Kaplin, V; Karavichev, O; Karavicheva, T; Karpechev, E; Kazantsev, A; Kebschull, U; Keidel, R; Khan, M M; Khanzadeev, A; Kharlov, Y; Kileng, B; Kim, D J; Kim, D S; Kim, D W; Kim, H N; Kim, J H; Kim, J S; Kim, M; Kim, M; Kim, S; Kim, S H; Kirsch, S; Kisel, I; Kiselev, S; Kisiel, A; Klay, J L; Klein, J; Klein-Bösing, C; Kliemant, M; Klovning, A; Kluge, A; Knichel, M L; Koch, K; Köhler, M K; Kolevatov, R; Kolojvari, A; Kondratiev, V; Kondratyeva, N; Konevskih, A; Kornaś, E; Kottachchi Kankanamge Don, C; Kour, R; Kowalski, M; Kox, S; Koyithatta Meethaleveedu, G; Kozlov, K; Kral, J; Králik, I; Kramer, F; Kraus, I; Krawutschke, T; Kretz, M; Krivda, M; Krumbhorn, D; Krus, M; Kryshen, E; Krzewicki, M; Kucheriaev, Y; Kuhn, C; Kuijer, P G; Kurashvili, P; Kurepin, A; Kurepin, A B; Kuryakin, A; Kushpil, S; Kushpil, V; Kweon, M J; Kwon, Y; La Rocca, P; Ladrón de Guevara, P; Lafage, V; Lara, C; Larsen, D T; Lazzeroni, C; Le Bornec, Y; Lea, R; Lee, K S; Lee, S C; Lefèvre, F; Lehnert, J; Leistam, L; Lenhardt, M; Lenti, V; León Monzón, I; León Vargas, H; Lévai, P; Li, X; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Liu, L; Loggins, V R; Loginov, V; Lohn, S; Lohner, D; Loizides, C; Lopez, X; López Noriega, M; López Torres, E; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luparello, G; Luquin, L; Luzzi, C; Ma, K; Ma, R; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Malaev, M; Maldonado Cervantes, I; Mal'Kevich, D; Malzacher, P; Mamonov, A; Manceau, L; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Martashvili, I; Martinengo, P; Martínez, M I; Martínez Davalos, A; Martínez García, G; Martynov, Y; Mas, A; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastromarco, M; Mastroserio, A; Matthews, Z L; Matyja, A; Mayani, D; Mazza, G; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Mendez Lorenzo, P; Mercado Pérez, J; Mereu, P; Miake, Y; Midori, J; Milano, L; Milosevic, J; Mischke, A; Miśkowiec, D; Mitu, C; Mlynarz, J; Mohanty, B; Molnar, L; Montaño Zetina, L; Monteno, M; Montes, E; Morando, M; Moreira De Godoy, D A; Moretto, S; Morsch, A; Muccifora, V; Mudnic, E; Müller, H; Muhuri, S; Munhoz, M G; Munoz, J; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Navach, F; Navin, S; Nayak, T K; Nazarenko, S; Nazarov, G; Nedosekin, A; Nendaz, F; Newby, J; Nicassio, M; Nielsen, B S; Nikolaev, S; Nikolic, V; Nikulin, S; Nikulin, V; Nilsen, B S; Nilsson, M S; Noferini, F; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Obayashi, H; Ochirov, A; Oeschler, H; Oh, S K; Oleniacz, J; Oppedisano, C; Ortiz Velasquez, A; Ortona, G; Oskarsson, A; Ostrowski, P; Otterlund, I; Otwinowski, J; Øvrebekk, G; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Paić, G; Painke, F; Pajares, C; Pal, S; Pal, S K; Palaha, A; Palmeri, A; Pappalardo, G S; Park, W J; Paticchio, V; Pavlinov, A; Pawlak, T; Peitzmann, T; Peresunko, D; Pérez Lara, C E; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Peters, A J; Petráček, V; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piuz, F; Piyarathna, D B; Platt, R; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puddu, G; Pulvirenti, A; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Rademakers, O; Radomski, S; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Rammler, M; Raniwala, R; Raniwala, S; Räsänen, S S; Read, K F; Real, J S; Redlich, K; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Ricaud, H; Riccati, L; Ricci, R A; Richter, M; Riedler, P; Riegler, W; Riggi, F; Rivetti, A; Rodríguez Cahuantzi, M; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosinský, P; Rosnet, P; Rossegger, S; Rossi, A; Roukoutakis, F; Rousseau, S; Roy, C; Roy, P; Rubio Montero, A J; Rui, R; Rusanov, I; Ryabinkin, E; Rybicki, A; Sadovsky, S; Safařík, K; Sahoo, R; Sahu, P K; Saiz, P; Sakai, S; Sakata, D; Salgado, C A; Samanta, T; Sambyal, S; Samsonov, V; Sándor, L; Sandoval, A; Sano, M; Sano, S; Santo, R; Santoro, R; Sarkamo, J; Saturnini, P; Scapparone, E; Scarlassara, F; Scharenberg, R P; Schiaua, C; Schicker, R; Schmidt, C; Schmidt, H R; Schreiner, S; Schuchmann, S; Schukraft, J; Schutz, Y; Schwarz, K; Schweda, K; Scioli, G; Scomparin, E; Scott, P A; Scott, R; Segato, G; Senyukov, S; Seo, J; Serci, S; Serradilla, E; Sevcenco, A; Shabratova, G; Shahoyan, R; Sharma, N; Sharma, S; Shigaki, K; Shimomura, M; Shtejer, K; Sibiriak, Y; Siciliano, M; Sicking, E; Siemiarczuk, T; Silenzi, A; Silvermyr, D; Simonetti, G; Singaraju, R; Singh, R; Sinha, B C; Sinha, T; Sitar, B; Sitta, M; Skaali, T B; Skjerdal, K; Smakal, R; Smirnov, N; Snellings, R; Søgaard, C; Soloviev, A; Soltz, R; Son, H; Song, M; Soos, C; Soramel, F; Spyropoulou-Stassinaki, M; Srivastava, B K; Stachel, J; Stan, I; Stefanek, G; Stefanini, G; Steinbeck, T; Stenlund, E; Steyn, G; Stocco, D; Stock, R; Stolpovskiy, M; Strmen, P; Suaide, A A P; Subieta Vásquez, M A; Sugitate, T; Suire, C; Sumbera, M; Susa, T; Swoboda, D; Symons, T J M; Szanto de Toledo, A; Szarka, I; Szostak, A; Tagridis, C; Takahashi, J; Tapia Takaki, J D; Tauro, A; Tavlet, M; Tejeda Muñoz, G; Telesca, A; Terrevoli, C; Thäder, J; Thomas, D; Thomas, J H; Tieulent, R; Timmins, A R; Tlusty, D; Toia, A; Torii, H; Toscano, L; Tosello, F; Traczyk, T; Truesdale, D; Trzaska, W H; Tumkin, A; Turrisi, R; Turvey, A J; Tveter, T S; Ulery, J; Ullaland, K; Uras, A; Urbán, J; Urciuoli, G M; Usai, G L; Vacchi, A; Vala, M; Valencia Palomo, L; Vallero, S; van der Kolk, N; van Leeuwen, M; Vande Vyvre, P; Vannucci, L; Vargas, A; Varma, R; Vasileiou, M; Vasiliev, A; Vechernin, V; Venaruzzo, M; Vercellin, E; Vergara, S; Vernet, R; Verweij, M; Vickovic, L; Viesti, G; Vikhlyantsev, O; Vilakazi, Z; Villalobos Baillie, O; Vinogradov, A; Vinogradov, L; Vinogradov, Y; Virgili, T; Viyogi, Y P; Vodopyanov, A; Voloshin, K; Voloshin, S; Volpe, G; von Haller, B; Vranic, D; Vrláková, J; Vulpescu, B; Wagner, B; Wagner, V; Wan, R; Wang, D; Wang, Y; Wang, Y; Watanabe, K; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, A; Wilk, G; Williams, M C S; Windelband, B; Yang, H; Yasnopolskiy, S; Yi, J; Yin, Z; Yokoyama, H; Yoo, I-K; Yuan, X; Yushmanov, I; Zabrodin, E; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zbroszczyk, H; Zelnicek, P; Zenin, A; Zgura, I; Zhalov, M; Zhang, X; Zhou, D; Zhu, X; Zichichi, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M

    2011-01-21

    The centrality dependence of the charged-particle multiplicity density at midrapidity in Pb-Pb collisions at sqrt[s_{NN}]=2.76  TeV is presented. The charged-particle density normalized per participating nucleon pair increases by about a factor of 2 from peripheral (70%-80%) to central (0%-5%) collisions. The centrality dependence is found to be similar to that observed at lower collision energies. The data are compared with models based on different mechanisms for particle production in nuclear collisions. PMID:21405267

  2. ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes

    NASA Astrophysics Data System (ADS)

    Xu, Junqing; Natoli, Calogero R.; Krüger, Peter; Hayakawa, Kuniko; Sébilleau, Didier; Song, Li; Hatada, Keisuke

    2016-06-01

    We present an interface package, called ES2MS, for passing self-consistent charge density and potential from Electronic Structure (ES) codes To Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudo potential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve the transition operators (T-matrix) and Green's functions in MS codes. We show the algorithm of the interface and the example for X-ray absorption spectra of graphene.

  3. Fission fragment charge and mass distributions in 239Pu(n ,f ) in the adiabatic nuclear energy density functional theory

    NASA Astrophysics Data System (ADS)

    Regnier, D.; Dubray, N.; Schunck, N.; Verrière, M.

    2016-05-01

    Background: Accurate knowledge of fission fragment yields is an essential ingredient of numerous applications ranging from the formation of elements in the r process to fuel cycle optimization for nuclear energy. The need for a predictive theory applicable where no data are available, together with the variety of potential applications, is an incentive to develop a fully microscopic approach to fission dynamics. Purpose: In this work, we calculate the pre-neutron emission charge and mass distributions of the fission fragments formed in the neutron-induced fission of 239Pu using a microscopic method based on nuclear density functional theory (DFT). Methods: Our theoretical framework is the nuclear energy density functional (EDF) method, where large-amplitude collective motion is treated adiabatically by using the time-dependent generator coordinate method (TDGCM) under the Gaussian overlap approximation (GOA). In practice, the TDGCM is implemented in two steps. First, a series of constrained EDF calculations map the configuration and potential-energy landscape of the fissioning system for a small set of collective variables (in this work, the axial quadrupole and octupole moments of the nucleus). Then, nuclear dynamics is modeled by propagating a collective wave packet on the potential-energy surface. Fission fragment distributions are extracted from the flux of the collective wave packet through the scission line. Results: We find that the main characteristics of the fission charge and mass distributions can be well reproduced by existing energy functionals even in two-dimensional collective spaces. Theory and experiment agree typically within two mass units for the position of the asymmetric peak. As expected, calculations are sensitive to the structure of the initial state and the prescription for the collective inertia. We emphasize that results are also sensitive to the continuity of the collective landscape near scission. Conclusions: Our analysis confirms

  4. Far infrared conductivity of charge density wave materials and the oxygen isotope effect in high-T sub c superconductors

    SciTech Connect

    Creager, W.N.

    1991-09-01

    The far infrared reflectance and conductivity of (Ta{sub 1-x}Nb{sub x}Se{sub 4}){sub 2}I and TaS{sub 3} have been measured to determine the origin of a huge infrared resonance that dominates the charge density wave (CDW) dynamics along with the pinned acoustic phason mode in the related materials (TaSe{sub 4}){sub 2}I and K{sub 0. 3}MoO{sub 3}. The measurements cover frequencies from 3 to 700cm{sup {minus}1} and the temperature range from 15K to 300K. In the niobium-doped alloys (Ta{sub 1-x}Nb{sub x}Se{sub 4}){sub 2}I, the size and frequency of the giant infrared mode remain nearly constant as the impurity concentration x is increased. For TaS{sub 3}, the pinned acoustic phason near 0.5cm{sup {minus}1} dominates {var epsilon}({omega}) and an additional small mode lies near 9cm{sup {minus}1}. The latter mode is much smaller than the infrared mode in other CDW materials. These results rule out several models of a generic infrared mode'' in CDW excitations. They are compared in detail to the predictions of a recent theory attributing the infrared mode to a bound collective mode localized at impurity sites within the crystal. The transmittance of K{sub 0.3}MoO{sub 3} has been measured at 1.2K with a strong dc electric field applied across the crystal. Under these conditions, the charge density wave depins abruptly and carries large currents with near-zero differential resistance. For some samples, the low-frequency transmittance is enhanced slightly when the CDW depins. The magnitude of the oxygen isotope effect in the high-{Tc} superconductor YBa{sub 2}Cu{sub 3}O{sub 7} has been determined by substitution of {sup 18}O for {sup 16}O. A series of cross-exchanges was performed on high-quality polycrystalline specimens to eliminate uncertainties due to sample heat treatments and sample inhomogeneities.

  5. A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions

    PubMed Central

    Hou, Guanhua; Zhu, Xiao; Elstner, Marcus; Cui, Qiang

    2012-01-01

    To improve the description of electrostatic interaction between QM and MM atoms when the QM is SCC-DFTB, we adopt a Klopman-Ohno (KO) functional form which considers the finite size of the QM and MM charge distributions. Compared to the original implementation that used a simple Coulombic interaction between QM Mulliken and MM point charges, the KO based QM/MM scheme takes charge penetration effect into consideration and therefore significantly improves the description of QM/MM interaction at short range, especially when the QM region is highly charged. To be consistent with the third-order formulation of SCC-DFTB, the Hubbard parameter in the KO functional is dependent on the QM charge. As a result, the effective size of the QM charge distribution naturally adjusts as the QM region undergoes chemical transformations, making the KO based QM/MM scheme particularly attractive for describing chemical reactions in the condensed phase. Together with the van der Waals parameters for the QM atom, the KO based QM/MM model introduces four parameters for each element type. They are fitted here based on microsolvation models of small solutes, focusing on negatively charged molecular ions, for elements O, C, H and P with a specific version of SCC-DFTB (SCC-DFTBPR). Test calculations confirm that the KO based QM/MM scheme significantly improves the interactions between QM and MM atoms over the original point charge based model and it is transferable due to the small number of parameters. The new form of QM/MM Hamiltonian will greatly improve the applicability of SCC-DFTB based QM/MM methods to problems that involve highly charged QM regions, such as enzyme catalyzed phosphoryl transfers. PMID:23275762

  6. Nanoscale femtosecond imaging of transient hot solid density plasmas with elemental and charge state sensitivity using resonant coherent diffraction

    NASA Astrophysics Data System (ADS)

    Kluge, T.; Bussmann, M.; Chung, H.-K.; Gutt, C.; Huang, L. G.; Zacharias, M.; Schramm, U.; Cowan, T. E.

    2016-03-01

    Here, we propose to exploit the low energy bandwidth, small wavelength, and penetration power of ultrashort pulses from XFELs for resonant Small Angle Scattering (SAXS) on plasma structures in laser excited plasmas. Small angle scattering allows to detect nanoscale density fluctuations in forward scattering direction. Typically, the SAXS signal from laser excited plasmas is expected to be dominated by the free electron distribution. We propose that the ionic scattering signal becomes visible when the X-ray energy is in resonance with an electron transition between two bound states (resonant coherent X-ray diffraction). In this case, the scattering cross-section dramatically increases so that the signal of X-ray scattering from ions silhouettes against the free electron scattering background which allows to measure the opacity and derived quantities with high spatial and temporal resolution, being fundamentally limited only by the X-ray wavelength and timing. Deriving quantities such as ion spatial distribution, charge state distribution, and plasma temperature with such high spatial and temporal resolution will make a vast number of processes in shortpulse laser-solid interaction accessible for direct experimental observation, e.g., hole-boring and shock propagation, filamentation and instability dynamics, electron transport, heating, and ultrafast ionization dynamics.

  7. Doping dependence of the charge-density-wave order in HgBa2CuO4+δ

    NASA Astrophysics Data System (ADS)

    Yu, Biqiong

    Following the original discovery of short-range charge-density-wave (CDW) order in the orthorhombic double-layer cuprate YBa2Cu3O6+δ (YBCO) below optimal doping, resonant X-ray scattering measurements have revealed that the simple tetragonal single-layer compound HgBa2CuO4+δ (Hg1201; Tc = 71 K) exhibits short-range CDW order as well. Here we report on the doping dependence of the CDW order in Hg1201 and contrast our results with the extensive data available for YBCO. Work done in collaboration with: W. Tabis, G. Yu, M.J. Veit, N. BarisŬić, M.K. Chan, C.J. Dorow, X. Zhao, M. Greven (University of Minnesota); M. Bluschke, E. Weschke (BESSY, Berlin); T. Kolodziej, I. Bialo, A. Kozlowski (AGH, Krakow); M. Hepting, H. Gretarsson, M. Le Tacon, M. Minola, B. Keimer (MPI, Stuttgart); Ronny Sutarto (CLS, Saskatoon); Y. Li (PKU, Beijing); L. Braicovich, G. Dellea, G. Ghiringhelli (CNR-SPIN, Milano); A. Kreyssig, M. Ramazanoglu, A.I. Goldman (Iowa State University and Ames Lab); T. Schmitt (PSI, Switzerland). We acknowledge the support from US Department of Energy, Office of Basic Energy Sciences.

  8. Transition-density-fragment interaction combined with transfer integral approach for excitation-energy transfer via charge-transfer states

    NASA Astrophysics Data System (ADS)

    Fujimoto, Kazuhiro J.

    2012-07-01

    A transition-density-fragment interaction (TDFI) combined with a transfer integral (TI) method is proposed. The TDFI method was previously developed for describing electronic Coulomb interaction, which was applied to excitation-energy transfer (EET) [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)] and exciton-coupled circular dichroism spectra [K. J. Fujimoto, J. Chem. Phys. 133, 124101 (2010)]. In the present study, the TDFI method is extended to the exchange interaction, and hence it is combined with the TI method for applying to the EET via charge-transfer (CT) states. In this scheme, the overlap correction is also taken into account. To check the TDFI-TI accuracy, several test calculations are performed to an ethylene dimer. As a result, the TDFI-TI method gives a much improved description of the electronic coupling, compared with the previous TDFI method. Based on the successful description of the electronic coupling, the decomposition analysis is also performed with the TDFI-TI method. The present analysis clearly shows a large contribution from the Coulomb interaction in most of the cases, and a significant influence of the CT states at the small separation. In addition, the exchange interaction is found to be small in this system. The present approach is useful for analyzing and understanding the mechanism of EET.

  9. Phonon Softening and Displacement Pattern in Commensurate Charge Density Wave in 2H-TaSe2

    NASA Astrophysics Data System (ADS)

    Berlijn, Tom; Yin, Wei-Guo; Ku, Wei

    2008-03-01

    The formation of the commensurate charge density wave (CCDW) phase of 2H-TaSe2 is investigated via a first-principles study of the phonon spectrum. Both the linear response and the frozen phonon approach reveal strong softening of the σ1 branch at the CCDW wave vector (2γM/3), as observed by inelastic neutron scattering[1]. Furthermore, to resolve the disagreement between currently proposed patterns by neutron scattering[1], electron diffraction[2] and TDPAC[3], the size and the pattern of the CCDW displacement are evaluated by an ab initio total energy calculation. The role of nesting and electron-phonon coupling in the miscroscopic origin of the instability will be addressed. [1] D.E. Moncton, J.D. Axe and F.J. DiSalvo, Phys. Rev. B 16, 801 (1977), [2] D.M. Bird, S. McKernan and J.W. Steeds, J. Phys. C 18 499 (1985), [3] T. Butz, S. Saibene and A. Lerf, J. Phys. C 19 2675 (1986).

  10. Vibrational spectroscopic study, charge transfer interaction and nonlinear optical properties of L-asparaginium picrate: A density functional theoretical approach

    NASA Astrophysics Data System (ADS)

    Elleuch, Nabil; Amamou, Walid; Ben Ahmed, Ali; Abid, Younes; Feki, Habib

    2014-07-01

    Single crystals of L-asparaginium picrate (LASP) were grown by slow evaporation technique at room temperature and were the subject of an X-ray powder diffraction study to confirm the crystalline nature of the synthesized compound. FT-IR and Raman spectra were recorded and analyzed with the aid of the density functional theory (DFT) calculations in order to make a suitable assignment of the observed bands. The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities and the first hyperpolarizability were investigated with the help of B3LYP method using 6-31G(d) basis set. The theoretical FT-IR and Raman spectra of LASP were simulated and compared with the experimental data. A good agreement was shown and a reliable vibrational assignment was made. Natural bond orbital (NBO) analysis was carried out to demonstrate the various inter and intramolecular interactions that are responsible for the stabilization of the title compound leading to high NLO activity. A study on the electronic properties was performed by time-dependent DFT (TD-DFT) approach. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules.

  11. Observation of a possible charge-density-wave transition in cubic Ce3Co4Sn13

    NASA Astrophysics Data System (ADS)

    Lue, C. S.; Liu, H. F.; Hsu, S.-L.; Chu, M. W.; Liao, H. Y.; Kuo, Y. K.

    2012-05-01

    We report an observation of a first-order phase transition in Ce3Co4Sn13 by means of the specific heat, electrical resistivity, Seebeck coefficient, and thermal conductivity, as well as 59Co nuclear magnetic resonance (NMR) measurements. The phase transition has been evidenced by marked features near To≃155 K in all measured physical quantities except for magnetic susceptibility. This excludes a magnetic origin for the observed phase transition. In addition, x-ray diffraction results below and above To confirm the absence of a structural change, suggesting that the peculiar phase transition is possibly related to an electronic origin and/or electron-lattice coupling such as the formation of a charge density wave (CDW). As a matter of fact, the disappearance of the double-peak feature of 59Co NMR central lines below To can be realized as the spatial modulation of the electric field gradient due to incommensurate CDW superlattices. Also, a distinct peak found in the spin-lattice relaxation rate near To manifests a phase transition and its feature can be accounted for by the thermally driven normal modes of the CDW. From the NMR analyses, we obtained a consistent picture that the change of electronic structures below To is mainly due to the weakening of p-d hybridization. Such an effect could result in possible electron-lattice instability and, thus, the formation of a CDW state in Ce3Co4Sn13.

  12. Effect of charge density in chain extension reactions involving complexes of 4, 4'-diaminodiphenylmethane and various alkali metal salts

    NASA Astrophysics Data System (ADS)

    Deshmukh, Subrajeet; Carrasquillo, Katherine; Tsai, Fang Chang; Wu, Lina; Hsu, Shaw Ling; University of Massachusetts Amherst Team

    Controlling the reaction of methylene diphenyl diisocyanate (MDI)-terminated polyester prepolymer and 4, 4'-diaminodiphenylmethane (MDA) is extremely important in many large scale applications. The ion-diamine complex has the advantage of blocking the instantaneous reaction between the diamine and isocyanate from taking place until it is released at elevated temperatures. We synthesized complexes of MDA with various alkali metal salts. These complexes create a barrier between the diamine and isocyanate thus preventing the premature reaction. We compared the complexes in terms of their dissociation and the subsequent curing with the prepolymer. Charge density had a tremendous effect. DSC showed that Na complexes dissociated at a lower temperature and needed less energy to dissociate than the Li complexes. The effect of change in cation on complex dissociation was more pronounced compared to the change in anion. Also, the ionic liquid introduced greatly altered the dissociation behavior. Temperature and time resolved IR spectroscopy was used to monitor the urea and NH band. By DSC and IR, we showed that NaCl complex is best suited for the curing of prepolymer with regards to curing temperature and energy.

  13. Analysis of cartilage matrix fixed charge density and three-dimensional morphology via contrast-enhanced microcomputed tomography

    PubMed Central

    Palmer, Ashley W.; Guldberg, Robert E.; Levenston, Marc E.

    2006-01-01

    Small animal models of osteoarthritis are often used for evaluating the efficacy of pharmacologic treatments and cartilage repair strategies, but noninvasive techniques capable of monitoring matrix-level changes are limited by the joint size and the low radiopacity of soft tissues. Here we present a technique for the noninvasive imaging of cartilage at micrometer-level resolution based on detecting the equilibrium partitioning of an ionic contrast agent via microcomputed tomography. The approach exploits electrochemical interactions between the molecular charges present in the cartilage matrix and an ionic contrast agent, resulting in a nonuniform equilibrium partitioning of the ionic contrast agent reflecting the proteoglycan distribution. In an in vitro model of cartilage degeneration we observed changes in x-ray attenuation magnitude and distribution consistent with biochemical and histological analyses of sulfated glycosaminoglycans, and x-ray attenuation was found to be a strong predictor of sulfated glycosaminoglycan density. Equilibration with the contrast agent also permits direct in situ visualization and quantification of cartilage surface morphology. Equilibrium partitioning of an ionic contrast agent via microcomputed tomography thus provides a powerful approach to quantitatively assess 3D cartilage composition and morphology for studies of cartilage degradation and repair. PMID:17158799

  14. Tuning the charge density wave and superconductivity in 6R-TaS2-xSex

    NASA Astrophysics Data System (ADS)

    Liu, Y.; Lu, W. J.; Li, L. J.; Zhu, X. D.; Song, W. H.; Ang, R.; Ling, L. S.; Liu, X. Z.; Sun, Y. P.

    2015-04-01

    The transition-metal dichalcogenides provided a good platform for the investigation of superconductivity and charge-density-wave (CDW) order. A series of high quality 6R-TaS2-xSex (0 ≤ x ≤ 1.6) single crystals were fabricated by the chemical-vapor-transport method and systematically investigated. The CDW becomes more stable with more S being replaced by Se, which causes expansion of the lattice, and produces a negative chemical pressure in the system. The x dependence of the onset of superconductivity (Tconset) shows a dome-like shape with a maximum of Tconset = 2.7 K at x = 0.8. The magnetic susceptibility (4πχ) of x = 0.8 under the hydrostatic pressure P = 1.0 GPa was also measured, which showed a small increase of Tc and superconducting volume fraction. A pronounced peak effect was observed in the isothermal hysteresis with magnetic field (H) parallel to c-axis, which may arise from the quenching inhomogeneity and/or the stacking disorder. Finally, the evolution of the electronic states tuned by Se-doping was summarized in the phase diagram.

  15. Cyclotron-resonance transmission through potassium in a perpendicular magnetic field: Effects of the charge-density wave

    NASA Astrophysics Data System (ADS)

    Park, Mi-Ae; Overhauser, A. W.

    1997-01-01

    Microwave transmission through potassium by Dunifer, Sambles, and Mace [J. Phys. Condens. Matter 1, 875 (1989)] in a perpendicular magnetic field shows five signals. They are Gantmakher-Kaner (GK) oscillations, conduction-electron-spin resonance, high-frequency oscillations, cyclotron resonance, and cyclotron-resonance subharmonics. Only the spin resonance has been successfully explained using a free-electron model. However, such a model predicts GK oscillations which are too large by several orders of magnitude. Lacueva and Overhauser [Phys. Rev. B 48, 16t935 (1993)] have shown that charge-density-wave (CDW) energy gaps which cut through the Fermi surface reduce the GK signal. CDW gaps also create a small Fermi-surface cylinder. The high-frequency oscillations were shown to result from Landau-level quantization in the cylinder. Recently we found that the anomalous microwave surface resistance, observed by Grimes and Kip [Phys. Rev. 132, 1991 (1963)], can be explained only if the cylinder axis is tilted ~45° with respect to the [110] crystal direction perpendicular to the surface. (Such a tilt was predicted by Giuliani and Overhauser [Phys. Rev. B 20, 1328 (1979)].) In this study we show that oscillatory motions, parallel to the field, of electrons in the tilted cylinder cause the cyclotron-resonance transmission. This signal and its subharmonics would be completely absent without the tilt. Consequently, four of the five transmission signals require a CDW broken symmetry.

  16. Microwave surface resistance of potassium in a perpendicular magnetic field: Effects of the charge-density wave

    NASA Astrophysics Data System (ADS)

    Park, Mi-Ae; Overhauser, A. W.

    1996-07-01

    The microwave surface resistance of potassium in a perpendicular magnetic field, measured by Baraff, Grimes, and Platzman in 1969, has never been completely explained until now. The sharp cyclotron resonance peak (at a magnetic field Hc) is caused by the small cylindrical section of Fermi surface created by the charge-density-wave (CDW) minigaps, having periodicities K-->n=(n+1)Q-->-nG-->110. The shape of the observed resonance requires a tilt of the CDW vector Q--> away from [110], predicted by Giuliani and Overhauser in 1979. An abrupt drop of the surface resistance for \\|H\\|>~\\|Hc\\| is caused by the heterodyne gaps, which have periodicities K-->n=n(G-->110-Q-->). These very small gaps, which begin to undergo magnetic breakdown for fields H>~1 T, interrupt the cyclotron motion of equatorial orbits. The abrupt drop in surface resistance for \\|H\\|>~\\|Hc\\| is caused by the resulting partial loss of carrier effectiveness for electrons having velocities nearly parallel to the surface.

  17. Concomitant charge-density-wave and unit-cell-doubling structural transitions in Dy5Ir4Si10

    NASA Astrophysics Data System (ADS)

    Lee, M. H.; Chen, C. H.; Tseng, C. M.; Lue, C. S.; Kuo, Y. K.; Yang, H. D.; Chu, M.-W.

    2014-05-01

    The tetragonal rare-earth transition-metal silicide system with three-dimensional crystallographic structure R5T4Si10, where R is Dy, Ho, Er, Tm, and Lu, and T=Ir and Rh, has been shown to exhibit fascinating charge-density-wave (CDW) phase transitions, a phenomenon largely found in otherwise low-dimensional systems. In this study, we report the investigations of CDW in Dy5Ir4Si10 at different temperatures using transmission electron microscopy techniques including electron diffraction and dark-field imaging. Incommensurate superlattice spots along the c axis were observed in the electron-diffraction patterns when the sample was cooled below the CDW transition temperature at ˜208 K. CDW becomes commensurate with further cooling and configurations of CDW dislocations convincingly show that the CDW phase transition is accompanied by a concomitant cell-doubling crystallographic structural phase transition. Intriguingly, the cell-doubling transition is featured by a broken inversion symmetry along the c axis and a disparity in the CDW-modulation vectors with opposite signs, which gives rise to two sets of CDW domains with reversed contrasts. The profound physics underlining this notable domain-contrast behavior is discussed.

  18. Emergence of coherence in the charge-density wave state of 2H-NbSe2

    DOE PAGESBeta

    Chatterjee, U.; Zhao, J.; Iavarone, M.; Di Capua, R.; Castellan, J. P.; Karapetrov, G.; Malliakas, C. D.; Kanatzidis, M. G.; Claus, H.; Ruff, J. P. C.; et al

    2015-02-17

    A charge-density wave (CDW) state has a broken symmetry described by a complex order parameter with an amplitude and a phase. The conventional view, based on clean, weak-coupling systems, is that a finite amplitude and long-range phase coherence set in simultaneously at the CDW transition temperature Tcdw. Here we investigate, using photoemission, X-ray scattering and scanning tunnelling microscopy, the canonical CDW compound 2H-NbSe2 intercalated with Mn and Co, and show that the conventional view is untenable. We find that, either at high temperature or at large intercalation, CDW order becomes short-ranged with a well-defined amplitude, which has impacts on themore » electronic dispersion, giving rise to an energy gap. The phase transition at Tcdw marks the onset of long-range order with global phase coherence, leading to sharp electronic excitations. As a result, our observations emphasize the importance of phase fluctuations in strongly coupled CDW systems and provide insights into the significance of phase incoherence in ‘pseudogap’ states.« less

  19. Emergence of coherence in the charge-density wave state of 2H-NbSe2

    PubMed Central

    Chatterjee, U.; Zhao, J.; Iavarone, M.; Di Capua, R.; Castellan, J. P.; Karapetrov, G.; Malliakas, C. D.; Kanatzidis, M. G.; Claus, H.; Ruff, J. P. C.; Weber, F.; van Wezel, J.; Campuzano, J. C.; Osborn, R.; Randeria, M.; Trivedi, N.; Norman, M. R.; Rosenkranz, S.

    2015-01-01

    A charge-density wave (CDW) state has a broken symmetry described by a complex order parameter with an amplitude and a phase. The conventional view, based on clean, weak-coupling systems, is that a finite amplitude and long-range phase coherence set in simultaneously at the CDW transition temperature Tcdw. Here we investigate, using photoemission, X-ray scattering and scanning tunnelling microscopy, the canonical CDW compound 2H-NbSe2 intercalated with Mn and Co, and show that the conventional view is untenable. We find that, either at high temperature or at large intercalation, CDW order becomes short-ranged with a well-defined amplitude, which has impacts on the electronic dispersion, giving rise to an energy gap. The phase transition at Tcdw marks the onset of long-range order with global phase coherence, leading to sharp electronic excitations. Our observations emphasize the importance of phase fluctuations in strongly coupled CDW systems and provide insights into the significance of phase incoherence in ‘pseudogap’ states. PMID:25687135

  20. Nature of charge density waves and superconductivity in 1 T -TaSe2 -xTex

    NASA Astrophysics Data System (ADS)

    Liu, Y.; Shao, D. F.; Li, L. J.; Lu, W. J.; Zhu, X. D.; Tong, P.; Xiao, R. C.; Ling, L. S.; Xi, C. Y.; Pi, L.; Tian, H. F.; Yang, H. X.; Li, J. Q.; Song, W. H.; Zhu, X. B.; Sun, Y. P.

    2016-07-01

    Transition-metal dichalcogenides (TMDs) M X2 (M =Ti,Nb,Ta;X =S,Se,Te) exhibit a rich set of charge density wave (CDW) orders, which usually coexist and/or compete with superconductivity. The mechanisms of CDWs and superconductivity in TMDs are still under debate. Here we perform an investigation on a typical TMD system, 1 T -TaSe2 -xTex (0 ≤x ≤2 ). Doping-induced disordered distribution of Se/Te suppresses CDWs in 1 T -TaSe2. A domelike superconducting phase with the maximum Tconset of 2.5 K was observed near CDWs. The superconducting volume is very small inside the CDW phase and becomes very large instantly when the CDW phase is fully suppressed. The observations can be understood based on the strong q -dependent electron-phonon coupling-induced periodic-lattice-distortion (PLD) mechanism of CDWs. The volume variation of superconductivity implies the emergence of domain walls in the suppressing process of CDWs. Our concluded scenario makes a fundamental understanding about CDWs and related superconductivity in TMDs.

  1. EXPERIMENTAL INVESTIGATIONS OF ION CHARGE DISTRIBUTIONS, EFFECTIVE ELECTRON DENSITIES, AND ELECTRON-ION CLOUD OVERLAP IN ELECTRON BEAM ION TRAP PLASMA USING EXTREME-ULTRAVIOLET SPECTROSCOPY

    SciTech Connect

    Liang, G. Y.; Crespo Lopez-Urrutia, J. R.; Baumann, T. M.; Epp, S. W.; Gonchar, A.; Mokler, P. H.; Simon, M. C.; Tawara, H.; Maeckel, V.; Ullrich, J.; Lapierre, A.; Yao, K.; Zou, Y.; Zhao, G. E-mail: crespojr@mpi-hd.mpg.de

    2009-09-10

    Spectra in the extreme ultraviolet range from 107 to 353 A emitted from Fe ions in various ionization stages have been observed at the Heidelberg electron beam ion trap (EBIT) with a flat-field grating spectrometer. A series of transition lines and their intensities have been analyzed and compared with collisional-radiative simulations. The present collisional-radiative model reproduces well the relative line intensities and facilitates line identification of ions produced in the EBIT. The polarization effect on the line intensities resulting from nonthermal unidirectional electron impact was explored and found to be significant (up to 24%) for a few transition lines. Based upon the observed line intensities, relative charge state distributions (CSD) of ions were determined, which peaked at Fe{sup 23+} tailing toward lower charge states. Another simulation on ion charge distributions including the ionization and electron capture processes generated CSDs which are in general agreement with the measurements. By observing intensity ratios of specific lines from levels collisionally populated directly from the ground state and those starting from the metastable levels of Fe XXI, Fe X and other ionic states, the effective electron densities were extracted and found to depend on the ionic charge. Furthermore, it was found that the overlap of the ion cloud with the electron beam estimated from the effective electron densities strongly depends on the charge state of the ion considered, i.e. under the same EBIT conditions, higher charge ions show less expansion in the radial direction.

  2. Charge Carrier Density and signal induced in a CVD diamond detector from NIF DT neutrons, x-rays, and electrons

    SciTech Connect

    Dauffy, L S; Koch, J A

    2005-10-20

    This report investigates the use of x-rays and electrons to excite a CVD polycrystalline diamond detector during a double pulse experiment to levels corresponding to those expected during a successful (1D clean burn) and a typical failed ignition (2D fizzle) shot at the National Ignition Facility, NIF. The monitoring of a failed ignition shot is the main goal of the diagnostic, but nevertheless, the study of a successful ignition shot is also important. A first large neutron pulse is followed by a smaller pulse (a factor of 1000 smaller in intensity) after 50 to 300 ns. The charge carrier densities produced during a successful and failed ignition shot are about 10{sup 15} e-h+/cm{sup 3} and 2.6* 10{sup 12} e-h+/cm{sup 3} respectively, which is lower than the 10{sup 16} e-h+/cm{sup 3} needed to saturate the diamond wafer due to charge recombination. The charge carrier density and the signal induced in the diamond detector are calculated as a function of the incident x-ray and electron energy, flux, and detector dimensions. For available thicknesses of polycrystalline CVD diamond detectors (250 {micro}m to 1000 {micro}m), a flux of over 10{sup 11} x-rays/cm{sup 2} (with x-ray energies varying from 6 keV to about 10 keV) or 10{sup 9} {beta}/cm{sup 2} (corresponding to 400 pC per electron pulse, E{sub {beta}} > 800 keV) is necessary to excite the detector to sufficient levels to simulate a successful ignition's 14 MeV peak. Failed ignition levels would require lower fluxes, over 10{sup 8} x-rays/cm{sup 2} (6 to 10 keV) or 10{sup 6} {beta}/cm{sup 2} (1 pC per electron pulse, E{sub {beta}} > 800 keV). The incident pulse must be delivered on the detector surface in several nanoseconds. The second pulse requires fluxes down by a factor of 1000. Several possible x-ray beam facilities are investigated: (1) the LBNL Advanced Light Source, (2) the Stanford SLAC and SPEAR, (3) the BNL National Synchrotron Light Source, (4) the ANL Advanced Photon Source, (5) the LLNL Janus

  3. Superconductivity, Magnetism, and Charge Density Wave Formation in Ternary Compounds with the SCANDIUM(5)COBALT(4)SILICON(10) - Structure.

    NASA Astrophysics Data System (ADS)

    Yang, Hung-Duen

    1987-05-01

    The variation of the superconducting transition temperature T(,c) with hydrostatic pressure up to 23.7 kbar is reported for eleven compounds with the Sc(,5)Co(,4)Si(,10) -type structure. Most of these compounds display a modest linear depression of T(,c) with pressure (dT(,c)/dp (TURN) 10('-5) K/bar), however, two materials, Lu(,5)Ir(,4)Si(,10) and Lu(,5)Rh(,4)Si(,10), undergo a discontinuous transformation above a critical pressure of about 20 kbar to a state with a significantly higher T(,c). The resistivity and magnetic susceptibility show an anomaly in Lu(,5)Ir(,4)Si(,10) and Lu(,5)Rh(,4)Si(,10) at T(,o) = 83 K and 155 K respectively. It is interpreted that this phase transformation may involve a charge density wave (CDW) formation that opens an energy gap over a portion of the Fermi surface. The P-T phase diagram for Lu(,5)Ir(,4)Si(,10), given to demonstrate the correlation between T(,o) and T(,c), provides the clear evidence that the pressure enhancement of T(,c) is due to a progressive removal of the charge density wave in the crystal. Combining the magnetic susceptibility and heat capacity data, we give a quantitative estimate of a 36% loss in the electronic density of states at the Fermi level due to this energy gap in Lu(,5)Ir(,4)Si(,10). The pseudoternary system (Lu(,1-x)Sc(,x))(,5)Ir(,4)Si(,10), 0 (LESSTHEQ) x (LESSTHEQ) 0.05, is used to study the doping (impurity) effect on the CDW and the competition between T(,o) and T(,c) in Lu(,5)Ir(,4)Si(,10). It is found that (dT(,o)/dx)(,x=0) = -18.5 K/at % and (dT(,c)/dx)(,x=0) = 0.5 K/at %, are comparable to another CDW system (Ta(,1 -x)Nb(,x))S(,3). The electrical and magnetic properties for R(,5)Ir(,4)Si(,10) (R = Dy-Yb) are also reported. All of these compounds exhibit an anomaly in resistivity, which is considered to be due to the formation of a CDW, similar to the one observed in Lu(,5)Ir(,4)Si(,10). Two distinct magnetic transitions with different features, seen in the ac magnetic susceptibility and heat

  4. New high-charge density hydrophobically modified cationic HEC polymers for improved co-deposition of benefit agents and serious conditioning for problem hair.

    PubMed

    Drovetskaya, T V; Diantonio, E F; Kreeger, R L; Amos, J L; Frank, D P

    2007-01-01

    A series of new high charge density Polyquaternium-67(1) (PQ-67) polymers have been prepared and evaluated in shampoo formulations. These new compositions represent an addition to the family of high-viscosity quaternized hydroxyethylcellulose (HEC) polymers with cationic substitution of trimethyl ammonium and dimethyldodecyl ammonium(2) (Figure 1A) described in (1) and (2). The evaluation protocol included objective lab methods and subjective panel studies on different hair types. Commercial conditioning polymers: PQ-67 (Polymers SoftCAT(3)) and cationic guar(4) (Jaguar C-13S(R)(5)) were used as performance benchmarks. It was found that increasing the cationic charge density of the PQ-67 polymers above 1.45 meq/g (equivalent of 2 weight-percent (wt.%) nitrogen) resulted in a several-fold boost of their co-deposition ability. These experimental, high charge density PQ-67 polymers were shown to deliver silicones and other performance ingredients from shampoo formulations more efficiently than any other polymer currently available on the market for rinse-off hair cleansing/conditioning applications. The polymers also provided improved wet and/or dry conditioning, volume control, and could be instrumental in achieving sleek looking hair and improved control/manageability of unruly or frizzy hair. The high charge density PQ-67 polymers are also ideally suited for highly-fragranced surfactant-based formulas that are used in aromatherapy and spa products due to their superior ability to deliver fragrance. PMID:17728943

  5. Origin of Charge Density at LaAlO3 on SrTiO3 Heterointerfaces: Possibility of Intrinsic Doping

    SciTech Connect

    Siemons, W.; Koster, Gertjan; Yamamoto, Hideki; Harrison, Walter A.; Lucovsky, Gerald; Geballe, Theodore H.; Blank, Dave H.A.; Beasley, Malcolm R.; /Stanford U., Geballe Lab.

    2007-06-14

    As discovered by Ohtomo and Hwang, a large sheet charge density with high mobility exists at the interface between SrTiO{sub 3} and LaAlO{sub 3}. Based on transport, spectroscopic, and oxygen-annealing experiments, we conclude that extrinsic defects in the form of oxygen vacancies introduced by the pulsed laser deposition process used by all researchers to date to make these samples is the source of the large carrier densities. Annealing experiments show a limiting carrier density. We also present a model that explains the high mobility based on carrier redistribution due to an increased dielectric constant.

  6. Resonant x-ray scattering study of charge-density wave correlations in YBa2Cu3O6+x

    NASA Astrophysics Data System (ADS)

    Blanco-Canosa, S.; Frano, A.; Schierle, E.; Porras, J.; Loew, T.; Minola, M.; Bluschke, M.; Weschke, E.; Keimer, B.; Le Tacon, M.

    2014-08-01

    We report the results of a comprehensive study of charge-density wave (CDW) correlations in untwinned YBa2Cu3O6+x single crystals with 0.4≤x≤0.99 using Cu L3 edge resonant x-ray scattering (RXS). Evidence of CDW formation is found for 0.45≤x≤0.93 (hole-doping levels 0.086≲p≲0.163), but not for samples with x ≤0.44 (p ≲0.084) that exhibit incommensurate spin-density-wave order, and in slightly overdoped samples with x =0.99 (p ˜0.19). This suggests the presence of two proximate zero-temperature CDW critical points at pc1˜0.08 and pc2˜0.18. Remarkably, pc2 is close to the doping level that is optimal for superconductivity. The CDW reflections are observed at incommensurate in-plane wave vectors (δa, 0) and (0, δb) with δa≲δb. Both δa and δb decrease linearly with increasing doping, in agreement with recent reports on Bi-based high-Tc superconductors, but in sharp contrast to the behavior of the La2-x(Ba,Sr)xCuO4 family. The CDW intensity and correlation length exhibit maxima at p ˜0.12, coincident with a plateau in the superconducting transition temperature Tc. The onset temperature of the CDW reflections depends nonmonotonically on p, with a maximum of ˜160 K for p ˜0.12. The RXS reflections exhibit a uniaxial intensity anisotropy. Whereas in strongly underdoped samples the reflections at (δa, 0) are much weaker than those at (0, δb), the anisotropy is minimal for p ˜0.12, and reversed close to optimal doping. We further observe a depression of CDW correlations upon cooling below Tc, and (for samples with p ≥0.09) an enhancement of the signal when an external magnetic field up to 6 T is applied in the superconducting state. For samples with p ˜0.08, where prior work has revealed a field-enhancement of incommensurate magnetic order, the RXS signal is field independent. This supports a previously suggested scenario in which incommensurate charge and spin orders compete against each other, in addition to individually competing

  7. Suppression and inducement of the charge-density-wave state in Cr x TiSe2.

    PubMed

    Selezneva, N V; Sherokalova, E M; Pleshchev, V G; Kazantsev, V A; Baranov, N V

    2016-08-10

    The x-ray diffraction, electrical resistivity and thermal expansion measurements have been employed to study how the intercalation of Cr atoms into TiSe2 matrix affects the crystal structure, formation of the charge density wave (CDW) and electrical properties. The intercalation of a small amount of Cr atoms (up to x ~ 0.03) is observed to suppress the CDW formation. The electrical resistivity of Cr x TiSe2 compounds with the Cr concentrations 0.03  ⩽  x  ⩽  0.20 shows a metallic-type behavior; while in the concentration range 0.25  ⩽  x  ⩽  0.5, the resistivity shows an anomalous behavior indicating the reappearance of the transition to a CDW-like state; further growth of the Cr content up to x  =  0.6 again leads to the metallic-type resistivity. For the compound Cr0.25TiSe2, the phase transition below 160 K together with abnormal change in the electrical resistivity is found to be accompanied by anomalies in the lattice parameters and thermal expansion behavior; this transition is classified as first-order type. It has been found that despite the intercalation of Cr atoms some Ti-Se bonds in the Se-Ti-Se tri-layers of Cr x TiSe2 with x  ⩽  0.5 have nearly the same lengths as in the host lattice TiSe2, which apparently allows the transition to be returned to the CDW-like state. PMID:27300154

  8. Charge density waves or dynamical fluctuations at the Pb/Ge(111) and Sn/Ge(111) interfaces?

    NASA Astrophysics Data System (ADS)

    Asensio, M. C.

    2001-03-01

    Critical phenomena are a fascinating area of current research in solid state physics. The complex phenomenology associated to the phase transitions can be analyzed in a simple playground of low-dimensional systems. In particular, Carpinelli et al. (Nature 381(1996)398) have initially reported a temperature-driven phase transition for a Pb or Sn layer deposited on Ge(111). The low temperature 3x3 phase was described as the stabilization of a charge density wave (CDW) in the Pb layer, driven by electron-phonon coupling in the two dimensional Fermi surface. A similar phenomenology has been observed for Sn/Ge(111). This picture, however, was seriously questioned in several aspects by further investigations. First, the experimental Fermi surface exhibits no significant nesting, a crucial point for the proposed CDW model. Second, valence-band photoemission results do not support that electron correlation plays a major role and the surface valence bands in both phases are split, in disagreement with CDW theoretical calculations. Third, Core-level photoemission for Sn/Ge(111) at room and low temperature indicates the existence of two kinds of Sn atoms. All these experimental facts could be rationalized assuming a corrugated Sn or Pb layer, which we have recently confirmed using surface X-R Diffraction and theoretical calculations (Phys. Rev. Lett 82 (1999) 2524 and Phys. Rev. Lett. 82 (1999) 442 ) .We conclude that the origin of this reversible temperature transition is not a CDW. Both phases have a strong rippling of the Sn (Pb) layer ( ~ 0.49 Åwith two well distinctive Sn (or Pb) sites. Hence, the room temperature phase is the result of a vertical flipping of the Sn (or Pb) adatoms, which is frozen at low temperature.

  9. Suppression and inducement of the charge-density-wave state in Cr x TiSe2

    NASA Astrophysics Data System (ADS)

    Selezneva, N. V.; Sherokalova, E. M.; Pleshchev, V. G.; Kazantsev, V. A.; Baranov, N. V.

    2016-08-01

    The x-ray diffraction, electrical resistivity and thermal expansion measurements have been employed to study how the intercalation of Cr atoms into TiSe2 matrix affects the crystal structure, formation of the charge density wave (CDW) and electrical properties. The intercalation of a small amount of Cr atoms (up to x ~ 0.03) is observed to suppress the CDW formation. The electrical resistivity of Cr x TiSe2 compounds with the Cr concentrations 0.03  ⩽  x  ⩽  0.20 shows a metallic-type behavior; while in the concentration range 0.25  ⩽  x  ⩽  0.5, the resistivity shows an anomalous behavior indicating the reappearance of the transition to a CDW-like state; further growth of the Cr content up to x  =  0.6 again leads to the metallic-type resistivity. For the compound Cr0.25TiSe2, the phase transition below 160 K together with abnormal change in the electrical resistivity is found to be accompanied by anomalies in the lattice parameters and thermal expansion behavior; this transition is classified as first-order type. It has been found that despite the intercalation of Cr atoms some Ti–Se bonds in the Se–Ti–Se tri-layers of Cr x TiSe2 with x  ⩽  0.5 have nearly the same lengths as in the host lattice TiSe2, which apparently allows the transition to be returned to the CDW-like state.

  10. Biochemical and Functional Characterization of Charge-defined Subfractions of High-density Lipoprotein From Normal Adults

    PubMed Central

    Huang, Max T.; Chang, Chia-Ming; Chen, Chia-Ying; Shen, Ming-Yi; Liao, Hsin-Yi; Wang, Guei-Jane; Chen, Chu-Huang; Chen, Chao-Jung; Yang, Chao-Yuh

    2013-01-01

    High-density lipoprotein (HDL) is regarded as atheroprotective because it provides antioxidant and anti-inflammatory benefits and plays an important role in reverse cholesterol transport. In this paper, we outline a novel methodology for studying the heterogeneity of HDL. Using anion-exchange chromatography, we separated HDL from 6 healthy individuals into 5 subfractions (H1 through H5) with increasing charge and evaluated the composition and biologic activities of each subfraction. Sodium dodecyl sulfate polyacrylamide gel electrophoresis analysis showed that apolipoprotein (apo) AI and apoAII were present in all 5 subfractions; apoCI was present only in H1; and apoCIII and apoE were most abundantly present in H4 and H5. HDL-associated antioxidant enzymes such as lecithin-cholesterol acyltransferase, lipoprotein-associated phospholipase A2, and paraoxonase 1 were most abundant in H4 and H5. Lipoprotein isoforms were analyzed in each subfraction by using matrix-assisted laser desorption–time of flight mass spectrometry. To quantify other proteins in the HDL subfractions, we used the isobaric tags for relative and absolute quantitation approach followed by nanoflow liquid chromatography–tandem mass spectrometry analysis. Most antioxidant proteins detected were found in H4 and H5. The ability of each subfraction to induce cholesterol efflux from macrophages increased with increasing HDL electronegativity, with the exception of H5, which promoted the least efflux activity. In conclusion, anion-exchange chromatography is an attractive method for separating HDL into subfractions with distinct lipoprotein compositions and biologic activities. By comparing the properties of these subfractions, it may be possible to uncover HDL-specific proteins that play a role in disease. PMID:24171625

  11. Controlling the interface charge density in GaN-based metal-oxide-semiconductor heterostructures by plasma oxidation of metal layers

    SciTech Connect

    Hahn, Herwig Kalisch, Holger; Vescan, Andrei; Pécz, Béla; Kovács, András; Heuken, Michael

    2015-06-07

    In recent years, investigating and engineering the oxide-semiconductor interface in GaN-based devices has come into focus. This has been driven by a large effort to increase the gate robustness and to obtain enhancement mode transistors. Since it has been shown that deep interface states act as fixed interface charge in the typical transistor operating regime, it appears desirable to intentionally incorporate negative interface charge, and thus, to allow for a positive shift in threshold voltage of transistors to realise enhancement mode behaviour. A rather new approach to obtain such negative charge is the plasma-oxidation of thin metal layers. In this study, we present transmission electron microscopy and energy dispersive X-ray spectroscopy analysis as well as electrical data for Al-, Ti-, and Zr-based thin oxide films on a GaN-based heterostructure. It is shown that the plasma-oxidised layers have a polycrystalline morphology. An interfacial amorphous oxide layer is only detectable in the case of Zr. In addition, all films exhibit net negative charge with varying densities. The Zr layer is providing a negative interface charge density of more than 1 × 10{sup 13 }cm{sup –2} allowing to considerably shift the threshold voltage to more positive values.

  12. Role of charge in destabilizing AlH4 and BH4 complex anions for hydrogen storage applications: Ab initio density functional calculations

    NASA Astrophysics Data System (ADS)

    Du, A. J.; Smith, Sean C.; Lu, G. Q.

    2006-11-01

    NaAlH4 and LiBH4 are potential candidate materials for mobile hydrogen storage applications, yet they have the drawback of being highly stable and desorbing hydrogen only at elevated temperatures. In this letter, ab initio density functional theory calculations reveal how the stabilities of the AlH4 and BH4 complex anions will be affected by reducing net anionic charge. Tetrahedral AlH4 and BH4 complexes are found to be distorted with the decrease of negative charge. One H-H distance becomes smaller and the charge density will overlap between them at a small anion charge. The activation energies to release of H2 from AlH4 and BH4 complexes are thus greatly decreased. We demonstrate that point defects such as neutral Na vacancies or substitution of a Na atom with Ti on the NaAlH4(001) surface can potentially cause strong distortion of neighboring AlH4 complexes and even induce spontaneous dehydrogenation. Our results help to rationalize the conjecture that the suppression of charge transfer to AlH4 and BH4 anion as a consequence of surface defects should be very effective for improving the recycling performance of H2 in NaAlH4 and LiBH4 . The understanding gained here will aid in the rational design and development of hydrogen storage materials based on these two systems.

  13. Absence of finite-temperature ballistic charge (and spin) transport in the 1D Hubbard model at half filling (and zero spin density)

    NASA Astrophysics Data System (ADS)

    Carmelo, J. M. P.; Gu, Shi-Jian; Sampaio, M. J.

    2014-06-01

    Finite-temperature T > 0 transport properties of integrable and nonintegrable one-dimensional (1D) many-particle quantum systems are rather different, showing ballistic and diffusive behavior, respectively. The repulsive 1D Hubbard model is a prominent example of an integrable correlated system. For electronic densities n ≠ 1 (and spin densities m ≠ 0) it is an ideal charge (and spin) conductor, with ballistic charge (and spin) transport for T ⩾ 0. In spite of the fact that it is solvable by the Bethe ansatz, at n = 1 (and m = 0) its T > 0 charge (and spin) transport properties are an issue that remains poorly understood. Here we combine this solution with symmetry and the explicit calculation of current-operator matrix elements between energy eigenstates to show that for on-site repulsion U > 0 and at n = 1 the charge stiffness Dη(T) vanishes for T > 0 in the thermodynamic limit. A similar behavior is found by such methods for the spin stiffness Ds(T) for U > 0 and T > 0, which vanishes at m = 0. This absence of finite temperature n = 1 ballistic charge transport and m = 0 ballistic spin transport are exact results that clarify long-standing open problems.

  14. Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods.

    PubMed

    Ratcliff, Laura E; Grisanti, Luca; Genovese, Luigi; Deutsch, Thierry; Neumann, Tobias; Danilov, Denis; Wenzel, Wolfgang; Beljonne, David; Cornil, Jérôme

    2015-05-12

    A fast and accurate scheme has been developed to evaluate two key molecular parameters (on-site energies and transfer integrals) that govern charge transport in organic supramolecular architecture devices. The scheme is based on a constrained density functional theory (CDFT) approach implemented in the linear-scaling BigDFT code that exploits a wavelet basis set. The method has been applied to model disordered structures generated by force-field simulations. The role of the environment on the transport parameters has been taken into account by building large clusters around the active molecules involved in the charge transfer. PMID:26574411

  15. Design of a fast gated charge integrating front end for use in high density CAMAC and fastbus modules

    NASA Astrophysics Data System (ADS)

    Beer, A.; Critin, G.; Schuler, G.

    1985-02-01

    This paper describes the design principles of two versions of a gated charge integrating front end for use with high energy physics particle detectors. The current integration, gate and clear problems are discussed. A high slew rate design and its implementation on a very small printed circuit board is presented. The design of a 32 channel, 12 bit CAMAC charge integrating ADC is outlined.

  16. Paramagnetic spin splitting of the conductances for tunnel junctions between partially gapped metals with charge density waves and normal metals or ferromagnets

    NASA Astrophysics Data System (ADS)

    Gabovich, A. M.; Li, Mai Suan; Pekala, M.; Szymczak, H.; Voitenko, A. I.

    2005-03-01

    We consider tunnelling between a metal partially gapped by charge density waves (CDWM) and an ordinary metal (M) or a ferromagnet (FM) separated by an insulator (I) in an external magnetic field H. Zeeman paramagnetic splitting is assumed to dominate in the CDWM over orbital magnetic effects. The quasiparticle tunnel current J and relevant differential conductance G are calculated as functions of the bias voltage V. The peaks of G(V), originating from the electron density of states singularities near the charge density wave gap edges, were shown to be split in the magnetic field, each peak having a predominant spin polarization. This effect is analogous to the H-induced splitting of G(V) peaks obtained by Tedrow and Meservey for junctions between normal metals and superconductors (S). Thus, it is possible to electrically measure the polarization of current carriers in such a set-up, although the behaviours of G(V) in the two cases are substantially different. The use of M-I-CDWM junctions instead of M-I-S ones has certain advantages. The absence of the Meissner effect, which weakens the constraints upon the junction geometry and electrode materials, comprises the main benefit. The other advantage is the larger energy range of the charge density wave gaps in comparison to that for superconductors' gaps, so that larger Hs may be applied.

  17. Quantitative Estimation of the Metal-Induced Negative Oxide Charge Density in n-Type Silicon Wafers from Measurements of Frequency-Dependent AC Surface Photovoltage

    NASA Astrophysics Data System (ADS)

    Shimizu, Hirofumi; Shin, Ryuhei; Ikeda, Masanori

    2006-03-01

    A quantitative estimation of metal-induced oxide charge (Qmi) density is performed on the surface of n-type silicon (Si) wafers rinsed with trivalent aluminum (Al)- and iron (Fe)-contaminated RCA alkaline solution by analyzing the frequency-dependent AC surface photovoltage (SPV). Qmi arises from (AlOSi)- or (FeOSi)- networks in native oxide which are responsible for inducing negative oxide charge. On the basis of Munakata and Nishimatsu’s half-sided junction model [C. Munakata and S. Nishimatsu: Jpn. J. Appl. Phys. 25 (1986) 807], the network densities are estimated in depletion and/or weak inversion in which the cutoff frequencies of the frequency-dependent AC SPV curves are defined. It is found that the charge density Qmi increases with the time of exposure to air and it is calculated that about 4% of Al atoms in the native oxide are activated in the form of an (AlOSi)- network for 1 h of exposure. The (FeOSi)- network density is calculated as a function of Fe concentration. As a result, the frequency-dependent AC SPV measurements carried out here enable a successful evaluation of impurity level in a nondestructive and noncontact manner.

  18. Origin and distribution of charge carriers in LaAlO3-SrTiO3 oxide heterostructures in the high carrier density limit

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sumanta; Pal, Banabir; Choudhury, Debraj; Sarkar, Indranil; Drube, Wolfgang; Gorgoi, Mihaela; Karis, Olof; Takagi, H.; Matsuno, Jobu; Sarma, D. D.

    2016-06-01

    Using hard x-ray photoelectron spectroscopy with variable photon energy (2-8 keV), we address the distribution of charge carriers in the prototypical LaAlO3 (LAO) and SrTiO3 (STO) oxide heterostructures with high carrier densities (1017cm-2 ). Our results demonstrate the presence of two distinct charge distributions in this system: one tied to the interface with a ˜1 -nm width and ˜2 -5 × 1014-cm-2 carrier concentration, while the other appears distributed nearly homogeneously through the bulk of STO corresponding to a much larger carrier contribution. Our results also establish bimodal oxygen vacancies, namely on top of LAO and throughout STO, quantitatively establishing these as the origin of the observed bimodal depth distribution of charge carriers in these highly doped sample.

  19. Measurement of the forward charged particle pseudorapidity density in pp collisions at TeV using a displaced interaction point. TOTEM Collaboration

    NASA Astrophysics Data System (ADS)

    Antchev, G.; Aspell, P.; Atanassov, I.; Avati, V.; Baechler, J.; Berardi, V.; Berretti, M.; Bossini, E.; Bottigli, U.; Bozzo, M.; Brücken, E.; Buzzo, A.; Cafagna, F. S.; Catanesi, M. G.; Covault, C.; Csanád, M.; Csörgő, T.; Deile, M.; Doubek, M.; Eggert, K.; Eremin, V.; Ferro, F.; Fiergolski, A.; Garcia, F.; Georgiev, V.; Giani, S.; Grzanka, L.; Hammerbauer, J.; Heino, J.; Hilden, T.; Karev, A.; Kašpar, J.; Kopal, J.; Kundrát, V.; Lami, S.; Latino, G.; Lauhakangas, R.; Leszko, T.; Lippmaa, E.; Lippmaa, J.; Lokajíček, M. V.; Losurdo, L.; Lo Vetere, M.; Lucas Rodríguez, F.; Macrí, M.; Mäki, T.; Mercadante, A.; Minafra, N.; Minutoli, S.; Nemes, F.; Niewiadomski, H.; Oliveri, E.; Oljemark, F.; Orava, R.; Oriunno, M.; Österberg, K.; Palazzi, P.; Peroutka, Z.; Procházka, J.; Quinto, M.; Radermacher, E.; Radicioni, E.; Ravotti, F.; Robutti, E.; Ropelewski, L.; Ruggiero, G.; Saarikko, H.; Scribano, A.; Smajek, J.; Snoeys, W.; Sodzawiczny, T.; Sziklai, J.; Taylor, C.; Turini, N.; Vacek, V.; Welti, J.; Whitmore, J.; Wyszkowski, P.; Zielinski, K.

    2015-03-01

    The pseudorapidity density of charged particles dN/d is measured by the TOTEM experiment in proton-proton collisions at TeV within the range and . Data were collected in a low intensity LHC run with collisions occurring at a distance of 11.25 m from the nominal interaction point. The data sample is expected to include 96-97 % of the inelastic proton-proton interactions. The measurement reported here considers charged particles with MeV/c, produced in inelastic interactions with at least one charged particle in or . The dN/d has been found to decrease with , from 5.11 0.73 at to 1.81 0.56 at 6.925. Several Monte Carlo generators are compared to the data and are found to be within the systematic uncertainty of the measurement.

  20. Charged-particle multiplicity density at midrapidity in central Pb-Pb collisions at sqrt[S(NN)] = 2.76 TeV.

    PubMed

    Aamodt, K; Abelev, B; Quintana, A Abrahantes; Adamová, D; Adare, A M; Aggarwal, M M; Rinella, G Aglieri; Agocs, A G; Salazar, S Aguilar; Ahammed, Z; Masoodi, A Ahmad; Ahmad, N; Ahn, S U; Akindinov, A; Aleksandrov, D; Alessandro, B; Molina, R Alfaro; Alici, A; Alkin, A; Aviña, E Almaráz; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Aystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bagnasco, S; Bailhache, R; Bala, R; Ferroli, R Baldini; Baldisseri, A; Baldit, A; Pedrosa, F Baltasar Dos Santos; Bán, J; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Belikov, I; Bellini, F; Bellwied, R; Belmont-Moreno, E; Beole, S; Berceanu, I; Bercuci, A; Berdermann, E; Berdnikov, Y; Bergmann, C; Betev, L; Bhasin, A; Bhati, A K; Bianchi, L; Bianchi, N; Bianchin, C; Bielčík, J; Bielčíková, J; Bilandzic, A; Biolcati, E; Blanc, A; Blanco, F; Blanco, F; Blau, D; Blume, C; Boccioli, M; Bock, N; Bogdanov, A; Bøggild, H; Bogolyubsky, M; Boldizsár, L; Bombara, M; Bombonati, C; Book, J; Borel, H; Borissov, A; Bortolin, C; Bose, S; Bossú, F; Botje, M; Böttger, S; Boyer, B; Braun-Munzinger, P; Bravina, L; Bregant, M; Breitner, T; Broz, M; Brun, R; Bruna, E; Bruno, G E; Budnikov, D; Buesching, H; Bugaiev, K; Busch, O; Buthelezi, Z; Caffarri, D; Cai, X; Caines, H; Villar, E Calvo; Camerini, P; Roman, V Canoa; Romeo, G Cara; Carena, F; Carena, W; Carminati, F; Díaz, A Casanova; Caselle, M; Castellanos, J Castillo; Catanescu, V; Cavicchioli, C; Cepila, J; Cerello, P; Chang, B; Chapeland, S; Charvet, J L; Chattopadhyay, S; Chattopadhyay, S; Cherney, M; Cheshkov, C; Cheynis, B; Chiavassa, E; Barroso, V Chibante; Chinellato, D D; Chochula, P; Chojnacki, M; Christakoglou, P; Christensen, C H; Christiansen, P; Chujo, T; Cicalo, C; Cifarelli, L; Cindolo, F; Cleymans, J; Coccetti, F; Coffin, J-P; Coli, S; Balbastre, G Conesa; Del Valle, Z Conesa; Constantin, P; Contin, G; Contreras, J G; Cormier, T M; Morales, Y Corrales; Maldonado, I Cortés; Cortese, P; Cosentino, M R; Costa, F; Cotallo, M E; Crescio, E; Crochet, P; Cuautle, E; Cunqueiro, L; Erasmo, G D; Dainese, A; Dalsgaard, H H; Danu, A; Das, D; Das, I; Das, K; Dash, A; Dash, S; De, S; Moregula, A De Azevedo; de Barros, G O V; De Caro, A; de Cataldo, G; de Cuveland, J; De Falco, A; De Gruttola, D; De Marco, N; De Pasquale, S; De Remigis, R; de Rooij, R; Debski, P R; Sanchez, E Del Castillo; Delagrange, H; Mercado, Y Delgado; Dellacasa, G; Deloff, A; Demanov, V; Dénes, E; Deppman, A; Di Bari, D; Di Giglio, C; Di Liberto, S; Di Mauro, A; Di Nezza, P; Dietel, T; Divià, R; Djuvsland, Ø; Dobrin, A; Dobrowolski, T; Domínguez, I; Dönigus, B; Dordic, O; Driga, O; Dubey, A K; Dubuisson, J; Ducroux, L; Dupieux, P; Majumdar, A K Dutta; Majumdar, M R Dutta; Elia, D; Emschermann, D; Engel, H; Erdal, H A; Espagnon, B; Estienne, M; Esumi, S; Evans, D; Evrard, S; Eyyubova, G; Fabjan, C W; Fabris, D; Faivre, J; Falchieri, D; Fantoni, A; Fasel, M; Fearick, R; Fedunov, A; Fehlker, D; Fekete, V; Felea, D; Feofilov, G; Téllez, A Fernández; Ferretti, A; Ferretti, R; Figiel, J; Figueredo, M A S; Filchagin, S; Fini, R; Finogeev, D; Fionda, F M; Fiore, E M; Floris, M; Foertsch, S; Foka, P; Fokin, S; Fragiacomo, E; Fragkiadakis, M; Frankenfeld, U; Fuchs, U; Furano, F; Furget, C; Girard, M Fusco; Gaardhøje, J J; Gadrat, S; Gagliardi, M; Gago, A; Gallio, M; Gangadharan, D R; Ganoti, P; Ganti, M S; Garabatos, C; Garcia-Solis, E; Garishvili, I; Gemme, R; Gerhard, J; Germain, M; Geuna, C; Gheata, A; Gheata, M; Ghidini, B; Ghosh, P; Gianotti, P; Girard, M R; Giraudo, G; Giubellino, P; Gladysz-Dziadus, E; Glässel, P; Gomez, R; Ferreiro, E G; Santos, H González; González-Trueba, L H; González-Zamora, P; Gorbunov, S; Gotovac, S; Grabski, V; Grajcarek, R; Grelli, A; Grigoras, A; Grigoras, C; Grigoriev, V; Grigoryan, A; Grigoryan, S; Grinyov, B; Grion, N; Gros, P; Grosse-Oetringhaus, J F; Grossiord, J-Y; Grosso, R; Guber, F; Guernane, R; Gutierrez, C Guerra; Guerzoni, B; Gulbrandsen, K; Gunji, T; Gupta, A; Gupta, R; Gutbrod, H; Haaland, Ø; Hadjidakis, C; Haiduc, M; Hamagaki, H; Hamar, G; Harris, J W; Hartig, M; Hasch, D; Hasegan, D; Hatzifotiadou, D; Hayrapetyan, A; Heide, M; Heinz, M; Helstrup, H; Herghelegiu, A; Hernández, C; Corral, G Herrera; Herrmann, N; Hetland, K F; Hicks, B; Hille, P T; Hippolyte, B; Horaguchi, T; Hori, Y; Hristov, P; Hřivnáčová, I; Huang, M; Huber, S; Humanic, T J; Hwang, D S; Ichou, R; Ilkaev, R; Ilkiv, I; Inaba, M; Incani, E; Innocenti, G M; Innocenti, P G; Ippolitov, M; Irfan, M; Ivan, C; Ivanov, A; Ivanov, M; Ivanov, V; Jachołkowski, A; Jacobs, P M; Jancurová, L; Jangal, S; Janik, R; Jena, S; Jirden, L; Jones, G T; Jones, P G; Jovanović, P; Jung, H; Jung, W; Jusko, A; Kalcher, S; Kaliňák, P; Kalisky, M; Kalliokoski, T; Kalweit, A; Kamermans, R; Kanaki, K; Kang, E; Kang, J H; Kaplin, V; Karavichev, O; Karavicheva, T; Karpechev, E; Kazantsev, A; Kebschull, U; Keidel, R; Khan, M M; Khan, S A; Khanzadeev, A; Kharlov, Y; Kileng, B; Kim, D J; Kim, D S; Kim, D W; Kim, H N; Kim, J H; Kim, J S; Kim, M; Kim, M; Kim, S; Kim, S H; Kirsch, S; Kisel, I; Kiselev, S; Kisiel, A; Klay, J L; Klein, J; Klein-Bösing, C; Kliemant, M; Klovning, A; Kluge, A; Knichel, M L; Koch, K; Köhler, M K; Kolevatov, R; Kolojvari, A; Kondratiev, V; Kondratyeva, N; Konevskih, A; Kornaś, E; Don, C Kottachchi Kankanamge; Kour, R; Kowalski, M; Kox, S; Meethaleveedu, G Koyithatta; Kozlov, K; Kral, J; Králik, I; Kramer, F; Kraus, I; Krawutschke, T; Kretz, M; Krivda, M; Krizek, F; Krumbhorn, D; Krus, M; Kryshen, E; Krzewicki, M; Kucheriaev, Y; Kuhn, C; Kuijer, P G; Kurashvili, P; Kurepin, A; Kurepin, A B; Kuryakin, A; Kushpil, S; Kushpil, V; Kweon, M J; Kwon, Y; La Rocca, P; de Guevara, P Ladrón; Lafage, V; Lara, C; Lardeux, A; Larsen, D T; Lazzeroni, C; Le Bornec, Y; Lea, R; Lee, K S; Lee, S C; Lefèvre, F; Lehnert, J; Leistam, L; Lenhardt, M; Lenti, V; Monzón, I León; Vargas, H León; Lévai, P; Li, X; Lien, J; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Liu, L; Loenne, P I; Loggins, V R; Loginov, V; Lohn, S; Loizides, C; Loo, K K; Lopez, X; Noriega, M López; Torres, E López; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luparello, G; Luquin, L; Luzzi, C; Ma, K; Ma, R; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Mal'Kevich, D; Malaev, M; Cervantes, I Maldonado; Malinina, L; Malzacher, P; Mamonov, A; Manceau, L; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Markert, C; Martashvili, I; Martinengo, P; Martínez, M I; Davalos, A Martínez; García, G Martínez; Martynov, Y; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastromarco, M; Mastroserio, A; Matthews, Z L; Matyja, A; Mayani, D; Mayer, C; Mazza, G; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Lorenzo, P Mendez; Menis, I; Pérez, J Mercado; Meres, M; Mereu, P; Miake, Y; Midori, J; Milano, L; Milosevic, J; Mischke, A; Miśkowiec, D; Mitu, C; Mlynarz, J; Mohanty, A K; Mohanty, B; Molnar, L; Zetina, L Montaño; Monteno, M; Montes, E; Morando, M; De Godoy, D A Moreira; Moretto, S; Morsch, A; Muccifora, V; Mudnic, E; Muhuri, S; Müller, H; Munhoz, M G; Munoz, J; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Navach, F; Navin, S; Nayak, T K; Nazarenko, S; Nazarov, G; Nedosekin, A; Nendaz, F; Newby, J; Nicassio, M; Nielsen, B S; Niida, T; Nikolaev, S; Nikolic, V; Nikulin, S; Nikulin, V; Nilsen, B S; Nilsson, M S; Noferini, F; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Obayashi, H; Ochirov, A; Oeschler, H; Oh, S K; Oleniacz, J; Oppedisano, C; Velasquez, A Ortiz; Ortona, G; Oskarsson, A; Ostrowski, P; Otterlund, I; Otwinowski, J; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Jayarathna, S P; Paić, G; Painke, F; Pajares, C; Pal, S; Pal, S K; Palaha, A; Palmeri, A; Pappalardo, G S; Park, W J; Patalakha, D I; Paticchio, V; Pavlinov, A; Pawlak, T; Peitzmann, T; Peresunko, D; Lara, C E Pérez; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Peters, A J; Petráček, V; Petran, M; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piuz, F; Piyarathna, D B; Platt, R; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Porteboeuf, S; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puddu, G; Pulvirenti, A; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Rademakers, O; Radomski, S; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Rammler, M; Raniwala, R; Raniwala, S; Räsänen, S S; Read, K F; Real, J; Redlich, K; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Ricaud, H; Riccati, L; Ricci, R A; Richter, M; Riedler, P; Riegler, W; Riggi, F; Cahuantzi, M Rodríguez; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosinský, P; Rosnet, P; Rossegger, S; Rossi, A; Roukoutakis, F; Rousseau, S; Roy, C; Roy, P; Montero, A J Rubio; Rui, R; Rivetti, A; Rusanov, I; Ryabinkin, E; Rybicki, A; Sadovsky, S; Safařík, K; Sahoo, R; Sahu, P K; Saini, J; Saiz, P; Sakai, S; Sakata, D; Salgado, C A; Samanta, T; Sambyal, S; Samsonov, V; Castro, X Sanchez; Sándor, L; Sandoval, A; Sano, M; Sano, S; Santo, R; Santoro, R; Sarkamo, J; Saturnini, P; Scapparone, E; Scarlassara, F; Scharenberg, R P; Schiaua, C; Schicker, R; Schmidt, C; Schmidt, H R; Schreiner, S; Schuchmann, S; Schukraft, J; Schutz, Y; Schwarz, K; Schweda, K; Scioli, G; Scomparin, E; Scott, P A; Scott, R; Segato, G; Selyuzhenkov, I; Senyukov, S; Seo, J; Serci, S; Serradilla, E; Sevcenco, A; Sgura, I; Shabratova, G; Shahoyan, R; Sharma, N; Sharma, S; Shigaki, K; Shimomura, M; Shtejer, K; Sibiriak, Y; Siciliano, M; Sicking, E; Siemiarczuk, T; Silenzi, A; Silvermyr, D; Simonetti, G; Singaraju, R; Singh, R; Singhal, V; Sinha, B C; Sinha, T; Sitar, B; Sitta, M; Skaali, T B; Skjerdal, K; Smakal, R; Smirnov, N; Snellings, R; Søgaard, C; Soloviev, A; Soltz, R; Son, H; Song, J; Song, M; Soos, C; Soramel, F; Spyropoulou-Stassinaki, M; Srivastava, B K; Stachel, J; Stan, I; Stefanek, G; Stefanini, G; Steinbeck, T; Steinpreis, M; Stenlund, E; Steyn, G; Stocco, D; Stock, R; Stokkevag, C H; Stolpovskiy, M; Strmen, P; Suaide, A A P; Vásquez, M A Subieta; Sugitate, T; Suire, C; Sukhorukov, M; Sumbera, M; Susa, T; Swoboda, D; Symons, T J M; de Toledo, A Szanto; Szarka, I; Szostak, A; Tagridis, C; Takahashi, J; Takaki, J D Tapia; Tauro, A; Tavlet, M; Muñoz, G Tejeda; Telesca, A; Terrevoli, C; Thäder, J; Thomas, D; Thomas, J H; Tieulent, R; Timmins, A R; Tlusty, D; Toia, A; Torii, H; Toscano, L; Tosello, F; Traczyk, T; Truesdale, D; Trzaska, W H; Tsuji, T; Tumkin, A; Turrisi, R; Turvey, A J; Tveter, T S; Ulery, J; Ullaland, K; Uras, A; Urbán, J; Urciuoli, G M; Usai, G L; Vacchi, A; Vajzer, M; Vala, M; Palomo, L Valencia; Vallero, S; van der Kolk, N; van Leeuwen, M; Vande Vyvre, P; Vannucci, L; Vargas, A; Varma, R; Vasileiou, M; Vasiliev, A; Vechernin, V; Veldhoen, M; Venaruzzo, M; Vercellin, E; Vergara, S; Vernekohl, D C; Vernet, R; Verweij, M; Vickovic, L; Viesti, G; Vikhlyantsev, O; Vilakazi, Z; Baillie, O Villalobos; Vinogradov, A; Vinogradov, L; Vinogradov, Y; Virgili, T; Viyogi, Y P; Vodopyanov, A; Voloshin, K; Voloshin, S; Volpe, G; von Haller, B; Vranic, D; Øvrebekk, G; Vrláková, J; Vulpescu, B; Vyushin, A; Wagner, B; Wagner, V; Wan, R; Wang, D; Wang, Y; Wang, Y; Watanabe, K; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, A; Wilk, G; Williams, M C S; Windelband, B; Karampatsos, L Xaplanteris; Yang, H; Yang, S; Yasnopolskiy, S; Yi, J; Yin, Z; Yokoyama, H; Yoo, I-K; Yu, W; Yuan, X; Yushmanov, I; Zabrodin, E; Zach, C; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zaviyalov, N; Zbroszczyk, H; Zelnicek, P; Zenin, A; Zgura, I; Zhalov, M; Zhang, X; Zhou, D; Zichichi, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M

    2010-12-17

    The first measurement of the charged-particle multiplicity density at midrapidity in Pb-Pb collisions at a center-of-mass energy per nucleon pair √ S NN = 2.76 TeV is presented. For an event sample corresponding to the most central 5% of the hadronic cross section, the pseudorapidity density of primary charged particles at midrapidity is 1584 ± 4(stat) ± 76(syst), which corresponds to 8.3 ± 0.4(syst) per participating nucleon pair. This represents an increase of about a factor 1.9 relative to pp collisions at similar collision energies, and about a factor 2.2 to central Au-Au collisions at √ S NN = 2.76 TeV. This measurement provides the first experimental constraint for models of nucleus-nucleus collisions at LHC energies. PMID:21231579

  1. Effects of sublattice positions and of asphericity of 4 f and 5 d charge densities on X-ray diffraction intensities in Tb and Dy

    NASA Astrophysics Data System (ADS)

    Eagles, D. M.

    1984-10-01

    Aspherical 5 d charge densities in a model for 5 d electrons in the heavy rare-earth metals developed by the present author produce small differences in X-ray diffraction intensities from those predicted by more traditional theories, in which anisotropy is significant only for 4 f shells. Diffraction intensities in Tb and Dy depend both on asphericities of charge densities and on the value of a parameter measuring the relative positions of sublattices in the low-temperature orthorhombically distorted structure of these metals. Predictions of ratios of intensities are made for several pairs of lines in each metal. Relative intensity measurements to an accuracy of the order of 1% should be sufficient to determine the sublattice displacements, but to distinguish between the model with large 5 d electric quadrupole and octupole moments and traditional theories would require accuracies of the order of 0.3%.

  2. Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals

    NASA Astrophysics Data System (ADS)

    Reshak, A. H.; Kamarudin, H.; Alahmed, Z. A.; Auluck, S.; Chyský, Jan

    2014-06-01

    A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] Pyrimidine-8-Carboxylic Acid Ethyl Ester (C15H12N4O2S2) is performed. The density of states at Fermi level equal to 5.50 (3.45) states/Ry cell, and the calculated bare electronic specific heat coefficient is found to be 0.95 (0.59) mJ/mole-K2 for the local density approximation (Engel-Vosko generalized gradient approximation). The electronic charge density space distribution contours in (1 0 0) and (1 1 0) planes were calculated. We find that there are two independent molecules (A and B) in the asymmetric unit exhibit intramolecular C-H…O, C-H…N interactions. This intramolecular interaction is different in molecules A and B, where A molecule show C-H…O interaction while B molecule exhibit C-H…N interaction. We should emphasis that there is π-π interaction between the pyrimidine rings of the two neighbors B molecules gives extra strengths and stabilizations to the superamolecular structure. The calculated distance between the two neighbors pyrimidine rings found to be 3.345 Å, in good agreement with the measured one (3.424(1) Å).

  3. High magnetic field studies of the charge density wave state of the quasi-two-dimensional conductor KMO 6O 17

    NASA Astrophysics Data System (ADS)

    Dumas, Jean; Guyot, Hervé; Balaska, Hafid; Marcus, Jacques; Vignolles, David; Sheikin, Ilya; Audouard, Alain; Brossard, Luc; Schlenker, Claire

    2004-04-01

    Magnetic torque and magnetoresistance measurements have been performed in high magnetic field on the quasi-two-dimensional charge density wave (CDW) oxide bronze KMo 6O 17 . Several anomalies have been found below 28 T either on the torque or on the magnetoresistance data. They can be attributed predominantly to orbital effects. Magnetoresistance data obtained up to 55 T show that a transition takes place above 30 T. This transition may be due to the Pauli coupling. The new field-induced density wave state exhibits Shubnikov-de Haas (SdH) oscillations.

  4. {ital Ab initio} full charge-density study of the atomic volume of {alpha}-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

    SciTech Connect

    Vitos, L.; Kollar, J.; Skriver, H.L.

    1997-02-01

    We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation. {copyright} {ital 1997} {ital The American Physical Society}

  5. Experimental Charge Density in an Oxidized Trinuclear Iron Complex using 15 K Synchrotron and 100 K Conventional Single-Crystal X-ray Diffraction

    SciTech Connect

    Overgaard, J.; Larsen, F; Timco, G; Iversen, B

    2009-01-01

    The experimental electron density distribution in a crystal consisting of the simplest conceivable trinuclear carboxylate-bridged iron-{mu}3-oxo dianion with two {alpha}-picolinium cations has been determined using both synchrotron (15 K) and conventional (100 K) X-ray diffraction data. The constituent trinuclear oxo-centered molecule consists of six 2-bridging formate groups between the iron pairs, while the axial ligand for all iron atoms is another formate group. The compound {l_brace}[Fe3O(HCOO)6(HCOO)3]2-{center_dot}H2O{center_dot}2({alpha}-CH3NC5H5)+{r_brace}, ( 1) crystallizes in the monoclinic space group P21/m with charge assisted hydrogen bonds linking the {alpha}-picolinium cations to the trinuclear groups. The chemical bonding in the weakly asymmetric Fe3O-core of 1 has been examined through the use of the quantum theory of atoms in molecules, and in combination with experimental d-orbital populations, a significant electron sharing is observed between the Fe atoms and the central oxygen. The central oxygen exhibits clear sp2 hybridization, and the iron atoms have valence shell charge concentrations in all metal-ligand bond directions. The relative bond strengths are evaluated based upon the charge density distribution and found to be in accordance with the geometrical results. Integrated group charges follow expectations from formal chemical valences.

  6. High magnetic field magnetoresistance anomalies in the charge density wave state of the quasi-two dimensional bronze KMo6O{17}

    NASA Astrophysics Data System (ADS)

    Guyot, H.; Dumas, J.; Marcus, J.; Schlenker, C.; Vignolles, D.

    2005-12-01

    We report high magnetic field magnetoresistance measurements performed in pulsed fields up to 55 T on the quasi-two dimensional charge density wave conductor KMo{6}O{17}. Magnetoresistance curves show several anomalies below 28 T. First order transitions to smaller gap states take place at low temperature above 30 T. A phase diagram T(B) has been obtained. The angular dependence of the anomalies is reported.

  7. Magnetic properties of the charge density wave compounds RTe3, R=Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er & Tm

    SciTech Connect

    Ru, N.; Chu, J.-H.; Fisher, I.R.; /Stanford U., Geballe Lab.

    2009-12-14

    The antiferromagnetic transition is investigated in the rare-earth (R) tritelluride RTe{sub 3} family of charge density wave (CDW) compounds via specific heat, magnetization and resistivity measurements. Observation of the opening of a superzone gap in the resistivity of DyTe{sub 3} indicates that additional nesting of the reconstructed Fermi surface in the CDW state plays an important role in determining the magnetic structure.

  8. Rapid changes in diatom silica surface charge density, silanol abundance, and oxygen isotope values elucidate silica maturation processes in biogenic silica

    NASA Astrophysics Data System (ADS)

    Wiedenheft, W.; Dodd, J. P.; Sunderlin, L.

    2014-12-01

    Oxygen isotope values of biogenic silica are increasingly used as proxies of paleoenvironmental conditions. Numerous studies have demonstrated a strong relationship between the diatom silica and the temperature/oxygen isotope value of the formation water; however, some studies have indicated that early diagenesis of biogenic silica may alter the oxygen isotope values by several permil. Quantification of the maturation process has proven difficult since the mechanisms that drive post-mortem changes in the silica oxygen isotope values have not been well characterized. New silica maturation data from marine diatoms, Stephanopyxis turris, cultured in a controlled laboratory experiment demonstrate rapid post-mortem decline in silica reactivity. A decrease in relative abundance of surface silanol groups coincides with a decrease in the surface charge density (excess proton concentration) of freshly harvested frustules. Over a maturation period of 20 days at 85ºC, S. turris samples in a 0.7 M NaCl solution at a pH of 8.0 demonstrate a rapid decrease in the surface charge density from -380 μmoles/g to -16 μmoles/g (Figure 1). FTIR analyses reveal a decrease in the abundance of silanol groups (Si-OH) in the diatom frustules occurs over the same time period. It is important to note that the surface charge density and silanol relative abundance appear to have an asymptotic change through time, indicating that further alteration/reactivity is greatly reduced. Preliminary data indicate that post-mortem increases in the oxygen isotope values of diatom silica observed here and in other studies are coincident with a reduction in the surface charge density and silanol abundance. These experiments demonstrate that rapid post-mortem alteration of biogenic silica is occurring and provide a possible mechanism for alteration of oxygen isotope values in biogenic silica.

  9. Limitations of threshold voltage engineering of AlGaN/GaN heterostructures by dielectric interface charge density and manipulation by oxygen plasma surface treatments

    NASA Astrophysics Data System (ADS)

    Lükens, G.; Yacoub, H.; Kalisch, H.; Vescan, A.

    2016-05-01

    The interface charge density between the gate dielectric and an AlGaN/GaN heterostructure has a significant impact on the absolute value and stability of the threshold voltage Vth of metal-insulator-semiconductor (MIS) heterostructure field effect transistor. It is shown that a dry-etching step (as typically necessary for normally off devices engineered by gate-recessing) before the Al2O3 gate dielectric deposition introduces a high positive interface charge density. Its origin is most likely donor-type trap states shifting Vth to large negative values, which is detrimental for normally off devices. We investigate the influence of oxygen plasma annealing techniques of the dry-etched AlGaN/GaN surface by capacitance-voltage measurements and demonstrate that the positive interface charge density can be effectively compensated. Furthermore, only a low Vth hysteresis is observable making this approach suitable for threshold voltage engineering. Analysis of the electrostatics in the investigated MIS structures reveals that the maximum Vth shift to positive voltages achievable is fundamentally limited by the onset of accumulation of holes at the dielectric/barrier interface. In the case of the Al2O3/Al0.26Ga0.74N/GaN material system, this maximum threshold voltage shift is limited to 2.3 V.

  10. Model-independent measurement of the charge density distribution along an Fe atom probe needle using off-axis electron holography without mean inner potential effects

    SciTech Connect

    Migunov, V. Dunin-Borkowski, R. E.; London, A.; Farle, M.

    2015-04-07

    The one-dimensional charge density distribution along an electrically biased Fe atom probe needle is measured using a model-independent approach based on off-axis electron holography in the transmission electron microscope. Both the mean inner potential and the magnetic contribution to the phase shift are subtracted by taking differences between electron-optical phase images recorded with different voltages applied to the needle. The measured one-dimensional charge density distribution along the needle is compared with a similar result obtained using model-based fitting of the phase shift surrounding the needle. On the assumption of cylindrical symmetry, it is then used to infer the three-dimensional electric field and electrostatic potential around the needle with ∼10 nm spatial resolution, without needing to consider either the influence of the perturbed reference wave or the extension of the projected potential outside the field of view of the electron hologram. The present study illustrates how a model-independent approach can be used to measure local variations in charge density in a material using electron holography in the presence of additional contributions to the phase, such as those arising from changes in mean inner potential and specimen thickness.

  11. Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface

    SciTech Connect

    Birkenheuer, U. ); Boettger, J.C. ); Roesch, N. )

    1994-05-01

    A first principles local density functional investigation on extended, two-dimensional periodic slab models of the MgO(001) surface is performed, using the linear combination of Gaussian-type orbitals (LCGTO) technique as implemented in the FILMS program package. Stimulated by recent theoretical evidence for a reduced charge separation in MgO(001), a detailed analysis of the charge distribution and its influence on the electrical field above the surface is carried out. Two different methods to quantify the charge separation in the ionic substrate are employed, a local one based on the topological atom approach and a global one derived from the Madelung field of the surface near potential adsorbates. Both procedures lead to a charge separation significantly (10%--20%) below the nominal ionic value of [plus minus]2 a.u. A variational atomic orbital analysis is utilized to discuss the origin of the Mg 3[ital s] and 3[ital p] structures discernible in the crystal orbitals of the MgO slab systems. They are identified as covalent magnesium valence orbital admixtures to the oxygen dominated valence bands in consistence with the reduced charge separation. Their influence on the cohesive energy of crystalline MgO, however, is found to be only 5% ([similar to]0.5 eV).

  12. Real-time density matrix renormalization group dynamics of spin and charge transport in push-pull polyenes and related systems

    NASA Astrophysics Data System (ADS)

    Dutta, Tirthankar; Ramasesha, S.

    2012-01-01

    In this paper we investigate the effect of terminal substituents on the dynamics of spin and charge transport in donor-acceptor substituted polyenes [D-(CH)x-A] chains, also known as push-pull polyenes. We employ a long-range correlated model Hamiltonian for the D-(CH)x-A system, and time-dependent density matrix renormalization group technique for time propagating the wave packet obtained by injecting a hole at a terminal site, in the ground state of the system. Our studies reveal that the end groups do not affect spin and charge velocities in any significant way, but change the amount of charge transported. We have compared these push-pull systems with donor-acceptor substituted polymethine imine (PMI), D-(CHN)x-A, systems in which besides electron affinities, the nature of pz orbitals in conjugation also alternate from site to site. We note that spin and charge dynamics in the PMIs are very different from that observed in the case of push-pull polyenes, and within the time scale of our studies, transport of spin and charge leads to the formation of a “quasi-static” state.

  13. Surface charge dynamics and OH and H number density distributions in near-surface nanosecond pulse discharges at a liquid / vapor interface

    NASA Astrophysics Data System (ADS)

    Winters, Caroline; Petrishchev, Vitaly; Yin, Zhiyao; Lempert, Walter R.; Adamovich, Igor V.

    2015-10-01

    The present work provides insight into surface charge dynamics and kinetics of radical species reactions in nanosecond pulse discharges sustained at a liquid-vapor interface, above a distilled water surface. The near-surface plasma is sustained using two different discharge configurations, a surface ionization wave discharge between two exposed metal electrodes and a double dielectric barrier discharge. At low discharge pulse repetition rates (~100 Hz), residual surface charge deposition after the discharge pulse is a minor effect. At high pulse repetition rates (~10 kHz), significant negative surface charge accumulation over multiple discharge pulses is detected, both during alternating polarity and negative polarity pulse trains. Laser induced fluorescence (LIF) and two-photon absorption LIF (TALIF) line imaging are used for in situ measurements of spatial distributions of absolute OH and H atom number densities in near-surface, repetitive nanosecond pulse discharge plasmas. Both in a surface ionization wave discharge and in a double dielectric barrier discharge, peak measured H atom number density, [H] is much higher compared to peak OH number density, due to more rapid OH decay in the afterglow between the discharge pulses. Higher OH number density was measured near the regions with higher plasma emission intensity. Both OH and especially H atoms diffuse out of the surface ionization wave plasma volume, up to several mm from the liquid surface. Kinetic modeling calculations using a quasi-zero-dimensional H2O vapor / Ar plasma model are in qualitative agreement with the experimental data. The results demonstrate the experimental capability of in situ radical species number density distribution measurements in liquid-vapor interface plasmas, in a simple canonical geometry that lends itself to the validation of kinetic models.

  14. Charge-density analysis of an iron-sulfur protein at an ultra-high resolution of 0.48 Å.

    PubMed

    Hirano, Yu; Takeda, Kazuki; Miki, Kunio

    2016-06-01

    The fine structures of proteins, such as the positions of hydrogen atoms, distributions of valence electrons and orientations of bound waters, are critical factors for determining the dynamic and chemical properties of proteins. Such information cannot be obtained by conventional protein X-ray analyses at 3.0-1.5 Å resolution, in which amino acids are fitted into atomically unresolved electron-density maps and refinement calculations are performed under strong restraints. Therefore, we usually supplement the information on hydrogen atoms and valence electrons in proteins with pre-existing common knowledge obtained by chemistry in small molecules. However, even now, computational calculation of such information with quantum chemistry also tends to be difficult, especially for polynuclear metalloproteins. Here we report a charge-density analysis of the high-potential iron-sulfur protein from the thermophilic purple bacterium Thermochromatium tepidum using X-ray data at an ultra-high resolution of 0.48 Å. Residual electron densities in the conventional refinement are assigned as valence electrons in the multipolar refinement. Iron 3d and sulfur 3p electron densities of the Fe4S4 cluster are visualized around the atoms. Such information provides the most detailed view of the valence electrons of the metal complex in the protein. The asymmetry of the iron-sulfur cluster and the protein environment suggests the structural basis of charge storing on electron transfer. Our charge-density analysis reveals many fine features around the metal complex for the first time, and will enable further theoretical and experimental studies of metalloproteins. PMID:27279229

  15. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. The Model.

    PubMed

    Öhrn, Anders; Hermida-Ramon, Jose M; Karlström, Gunnar

    2016-05-10

    The effects of charge overlap, or charge penetration, are neglected in most force fields and interaction terms in QM/MM methods. The effects are however significant at intermolecular distances near the van der Waals minimum. In the present study, we propose a method to evaluate the intermolecular Coloumb interaction using Slater-type functions, thus explicitly modeling the charge overlap. The computational cost of the method is low, which allows it to be used in large systems with most force fields as well as in QM/MM schemes. The charge distribution is modeled as a distributed multipole expansion up to quadrupole and Slater-type functions of angular momentum up to L = 1. The exponents of the Slater-type functions are obtained using a divide-and-conquer method to avoid the curse of dimensionality that otherwise is present for large nonlinear optimizations. A Levenberg-Marquardt algorithm is applied in the fitting process. A set of parameters is obtained for each molecule, and the process is fully automated. Calculations have been performed in the carbon monoxide and the water dimers to illustrate the model. Results show a very good accuracy of the model with relative errors in the electrostatic potential lower than 3% over all reasonable separations. At very short distances where the charge overlaps is the most significant, errors are lower than 8% and lower than 3.5% at distances near the van der Waals minimum. PMID:27015000

  16. The knee in the cosmic ray energy spectrum from the simultaneous EAS charged particles and muon density spectra

    NASA Astrophysics Data System (ADS)

    Bijay, Biplab; Banik, Prabir; Bhadra, Arunava

    2016-09-01

    In this work we examine with the help of Monte Carlo simulation whether a consistent primary energy spectrum of cosmic rays emerges from both the experimentally observed total charged particles and muon size spectra of cosmic ray extensive air showers considering primary composition may or may not change beyond the knee of the energy spectrum. It is found that EAS-TOP observations consistently infer a knee in the primary energy spectrum provided the primary is pure unchanging iron whereas no consistent primary spectrum emerges from simultaneous use of the KASCADE observed total charged particle and muon spectra. However, it is also found that when primary composition changes across the knee the estimation of spectral index of total charged particle spectrum is quite tricky, depends on the choice of selection of points near the knee in the size spectrum.

  17. Centrality dependence of the pseudorapidity density distribution for charged particles in Pb-Pb collisions at √{sNN}=2.76 TeV

    NASA Astrophysics Data System (ADS)

    Abbas, E.; Abelev, B.; Adam, J.; Adamová, D.; Adare, A. M.; Aggarwal, M. M.; Aglieri Rinella, G.; Agnello, M.; Agocs, A. G.; Agostinelli, A.; Ahammed, Z.; Ahmad Masoodi, A.; Ahmad, N.; Ahn, S. U.; Ahn, S. A.; Aimo, I.; Ajaz, M.; Akindinov, A.; Aleksandrov, D.; Alessandro, B.; Alici, A.; Alkin, A.; Almaráz Aviña, E.; Alme, J.; Alt, T.; Altini, V.; Altinpinar, S.; Altsybeev, I.; Andrei, C.; Andronic, A.; Anguelov, V.; Anielski, J.; Anson, C.; Antičić, T.; Antinori, F.; Antonioli, P.; Aphecetche, L.; Appelshäuser, H.; Arbor, N.; Arcelli, S.; Arend, A.; Armesto, N.; Arnaldi, R.; Aronsson, T.; Arsene, I. C.; Arslandok, M.; Asryan, A.; Augustinus, A.; Averbeck, R.; Awes, T. C.; Äystö, J.; Azmi, M. D.; Bach, M.; Badalà, A.; Baek, Y. W.; Bailhache, R.; Bala, R.; Baldisseri, A.; Baltasar Dos Santos Pedrosa, F.; Bán, J.; Baral, R. C.; Barbera, R.; Barile, F.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartke, J.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Batyunya, B.; Batzing, P. C.; Baumann, C.; Bearden, I. G.; Beck, H.; Behera, N. K.; Belikov, I.; Bellini, F.; Bellwied, R.; Belmont-Moreno, E.; Bencedi, G.; Beole, S.; Berceanu, I.; Bercuci, A.; Berdnikov, Y.; Berenyi, D.; Bergognon, A. A. E.; Bertens, R. A.; Berzano, D.; Betev, L.; Bhasin, A.; Bhati, A. K.; Bhom, J.; Bianchi, N.; Bianchi, L.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Bjelogrlic, S.; Blanco, F.; Blanco, F.; Blau, D.; Blume, C.; Boccioli, M.; Böttger, S.; Bogdanov, A.; Bøggild, H.; Bogolyubsky, M.; Boldizsár, L.; Bombara, M.; Book, J.; Borel, H.; Borissov, A.; Bossú, F.; Botje, M.; Botta, E.; Braidot, E.; Braun-Munzinger, P.; Bregant, M.; Breitner, T.; Broker, T. A.; Browning, T. A.; Broz, M.; Brun, R.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bufalino, S.; Buncic, P.; Busch, O.; Buthelezi, Z.; Caffarri, D.; Cai, X.; Caines, H.; Calvo Villar, E.; Camerini, P.; Canoa Roman, V.; Cara Romeo, G.; Carena, F.; Carena, W.; Carlin Filho, N.; Carminati, F.; Casanova Díaz, A.; Castillo Castellanos, J.; Castillo Hernandez, J. F.; Casula, E. A. R.; Catanescu, V.; Cavicchioli, C.; Ceballos Sanchez, C.; Cepila, J.; Cerello, P.; Chang, B.; Chapeland, S.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chibante Barroso, V.; Chinellato, D. D.; Chochula, P.; Chojnacki, M.; Choudhury, S.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Chung, S. U.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Colamaria, F.; Colella, D.; Collu, A.; Conesa Balbastre, G.; Conesa del Valle, Z.; Connors, M. E.; Contin, G.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortese, P.; Cortés Maldonado, I.; Cosentino, M. R.; Costa, F.; Cotallo, M. E.; Crescio, E.; Crochet, P.; Cruz Alaniz, E.; Cruz Albino, R.; Cuautle, E.; Cunqueiro, L.; Dainese, A.; Dalsgaard, H. H.; Dang, R.; Danu, A.; Das, K.; Das, I.; Das, S.; Das, D.; Dash, A.; Dash, S.; De, S.; de Barros, G. O. V.; De Caro, A.; de Cataldo, G.; de Cuveland, J.; De Falco, A.; De Gruttola, D.; Delagrange, H.; Deloff, A.; De Marco, N.; Dénes, E.; De Pasquale, S.; Deppman, A.; D Erasmo, G.; de Rooij, R.; Diaz Corchero, M. A.; Di Bari, D.; Dietel, T.; Di Giglio, C.; Di Liberto, S.; Di Mauro, A.; Di Nezza, P.; Divià, R.; Djuvsland, Ø.; Dobrin, A.; Dobrowolski, T.; Dönigus, B.; Dordic, O.; Driga, O.; Dubey, A. K.; Dubla, A.; Ducroux, L.; Dupieux, P.; Dutta Majumdar, A. K.; Elia, D.; Emschermann, D.; Engel, H.; Erazmus, B.; Erdal, H. A.; Eschweiler, D.; Espagnon, B.; Estienne, M.; Esumi, S.; Evans, D.; Evdokimov, S.; Eyyubova, G.; Fabris, D.; Faivre, J.; Falchieri, D.; Fantoni, A.; Fasel, M.; Fehlker, D.; Feldkamp, L.; Felea, D.; Feliciello, A.; Fenton-Olsen, B.; Feofilov, G.; Fernández Téllez, A.; Ferretti, A.; Festanti, A.; Figiel, J.; Figueredo, M. A. S.; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Floratos, E.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Frankenfeld, U.; Fuchs, U.; Furget, C.; Fusco Girard, M.; Gaardhøje, J. J.; Gagliardi, M.; Gago, A.; Gallio, M.; Gangadharan, D. R.; Ganoti, P.; Garabatos, C.; Garcia-Solis, E.; Gargiulo, C.; Garishvili, I.; Gerhard, J.; Germain, M.; Geuna, C.; Gheata, A.; Gheata, M.; Ghidini, B.; Ghosh, P.; Gianotti, P.; Girard, M. R.; Giubellino, P.; Gladysz-Dziadus, E.; Glässel, P.; Gomez, R.; Ferreiro, E. G.; González-Trueba, L. H.; González-Zamora, P.; Gorbunov, S.; Goswami, A.; Gotovac, S.; Graczykowski, L. K.; Grajcarek, R.; Grelli, A.; Grigoras, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grinyov, B.; Grion, N.; Gros, P.; Grosse-Oetringhaus, J. F.; Grossiord, J.-Y.; Grosso, R.; Guber, F.; Guernane, R.; Guerzoni, B.; Guilbaud, M.

    2013-11-01

    We present the first wide-range measurement of the charged-particle pseudorapidity density distribution, for different centralities (the 0-5%, 5-10%, 10-20%, and 20-30% most central events) in Pb-Pb collisions at √{sNN}=2.76 TeV at the LHC. The measurement is performed using the full coverage of the ALICE detectors, -5.0<η<5.5, and employing a special analysis technique based on collisions arising from LHC ‘satellite’ bunches. We present the pseudorapidity density as a function of the number of participating nucleons as well as an extrapolation to the total number of produced charged particles (Nch=17 165±772 for the 0-5% most central collisions). From the measured dNch/dη distribution we derive the rapidity density distribution, dNch/dy, under simple assumptions. The rapidity density distribution is found to be significantly wider than the predictions of the Landau model. We assess the validity of longitudinal scaling by comparing to lower energy results from RHIC. Finally the mechanisms of the underlying particle production are discussed based on a comparison with various theoretical models.

  18. Measurement of radial profiles of density ratio of helium to hydrogen ion using charge exchange spectroscopy with two-wavelength spectrometer

    NASA Astrophysics Data System (ADS)

    Ida, K.; Yoshinuma, M.; Wieland, B.; Goto, M.; Nakamura, Y.; Kobayashi, M.; Murakami, I.; Moon, C.

    2015-12-01

    Radial profiles of density ratio of helium to hydrogen ions are measured using the charge exchange spectroscopy technique with the two-wavelength spectrometer system in the large helical device. The two-wavelength spectrometer system consists of a dichroic mirror box, a spectrometer with two grating and two camera lenses, and one CCD detector. The dichroic mirror box is used to divide the light of one fiber from the plasma to two fibers, one for HeII (λ = 468.6 nm) and the other for Hα (λ = 656.3 nm), that are connected to the entrance slit of the spectrometer to eliminate the interference between the HeII and the Hα spectra on the CCD. This system provides a simultaneous measurement of helium and hydrogen ion density ratio at 8 exact same locations (8 spatial channels) with a time resolution of >40 ms in the wide range of the density ratio of 0.05-5.

  19. Effects of emission layer doping on the spatial distribution of charge and host recombination rate density in organic light emitting devices: A numerical study

    SciTech Connect

    Li, Yanli; Zhou, Maoqing; Zheng, Tingcai; Yao, Bo; Peng, Yingquan

    2013-12-28

    Based on drift-diffusion theory, a numerical model of the doping of a single energy level trap in the emission layer of an organic light emitting device (OLED) was developed, and the effects of doping of this single energy level trap on the distribution of the charge density, the recombination rate density, and the electric field in single- and double-layer OLEDs were studied numerically. The results show that by doping the n-type (p-type) emission layer with single energy electron (hole) traps, the distribution of the recombination rate density can be tuned and shifted, which is useful for improvement of the device performance by reduced electrode quenching or for realization of desirable special functions, e.g., emission spectrum tuning in multiple dye-doped white OLEDs.

  20. Internal Charging

    NASA Technical Reports Server (NTRS)

    Minow, Joseph I.

    2014-01-01

    (1) High energy (>100keV) electrons penetrate spacecraft walls and accumulate in dielectrics or isolated conductors; (2) Threat environment is energetic electrons with sufficient flux to charge circuit boards, cable insulation, and ungrounded metal faster than charge can dissipate; (3) Accumulating charge density generates electric fields in excess of material breakdown strenght resulting in electrostatic discharge; and (4) System impact is material damage, discharge currents inside of spacecraft Faraday cage on or near critical circuitry, and RF noise.

  1. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations.

    PubMed

    Rooman, Marianne; Wintjens, René

    2014-04-01

    DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1-10 bases or 1-8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5'-end for single-stranded Gua-stacks and toward the 3'-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

  2. Effect of Siloxane Ring Strain and Cation Charge Density on the Formation of Coordinately Unsaturated Metal Sites on Silica: Insights from DFT Studies

    SciTech Connect

    Das, Ujjal; Zhang, Guanghui; Hu, Bo; Hock, Adam S.; Redfern, Paul C.; Miller, Jeffrey T.; Curtiss, Larry A.

    2015-12-01

    Amorphous silica (SiO2) is commonly used as a support in heterogeneous catalysis. However, due to the structural disorder and temperature induced change of surface morphology, the structures of silica supported metal catalysts are difficult to determine. Most studies are primarily focused on understanding the interactions of different types of surface hydroxyl groups with metal ions. In comparison, the effect of siloxane ring size on the structure of silica supported metal catalysts and how it affects catalytic activity is poorly understood. Here, we have used density functional theory calculations to understand the effect of siloxane ring strain on structure and activity of different monomeric Lewis acid metal sites on silica. In particular, we have found that large siloxane rings favor strong dative bonding interaction between metal ion and surface hydroxyls, leading to the formation of high-coordinate metal sites. In comparison, metal-silanol interaction is weak in small siloxane rings, resulting in low-coordinate metal sites. The physical origin of this size dependence is associated with siloxane ring strain, and, a correlation between metal-silanol interaction energy and ring strain energy has been observed. In addition to ring strain, the strength of the metal-silanol interaction also depends on the positive charge density of the cations. In fact, a correlation also exists between metal-silanol interaction energy and charge density of several first-row transition and post-transition metals. The theoretical results are compared with the EXAFS data of monomeric Zn(II) and Ga(III) ions grafted on silica. The molecular level insights of how metal ion coordination on silica depends on siloxane ring strain and cation charge density will be useful in the synthesis of new catalysts.

  3. Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations

    PubMed Central

    Rooman, Marianne; Wintjens, René

    2013-01-01

    DNA is subject to oxidative damage due to radiation or by-products of cellular metabolism, thereby creating electron holes that migrate along the DNA stacks. A systematic computational analysis of the dependence of the electronic properties of nucleobase stacks on sequence and conformation was performed here, on the basis of single- and double-stranded homo-nucleobase stacks of 1–10 bases or 1–8 base pairs in standard A-, B-, and Z-conformation. First, several levels of theory were tested for calculating the vertical ionization potentials of individual nucleobases; the M06-2X/6-31G* hybrid density functional theory method was selected by comparison with experimental data. Next, the vertical ionization potential, and the Mulliken charge and spin density distributions were calculated and considered on all nucleobase stacks. We found that (1) the ionization potential decreases with the number of bases, the lowest being reached by Gua≡Cyt tracts; (2) the association of two single strands into a double-stranded tract lowers the ionization potential significantly (3) differences in ionization potential due to sequence variation are roughly three times larger than those due to conformational modifications. The charge and spin density distributions were found (1) to be located toward the 5′-end for single-stranded Gua-stacks and toward the 3′-end for Cyt-stacks and basically delocalized over all bases for Ade- and Thy-stacks; (2) the association into double-stranded tracts empties the Cyt- and Thy-strands of most of the charge and all the spin density and concentrates them on the Gua- and Ade-strands. The possible biological implications of these results for transcription are discussed. PMID:23582046

  4. Trap density probing on top-gate MoS2 nanosheet field-effect transistors by photo-excited charge collection spectroscopy

    NASA Astrophysics Data System (ADS)

    Choi, Kyunghee; Raza, Syed Raza Ali; Lee, Hee Sung; Jeon, Pyo Jin; Pezeshki, Atiye; Min, Sung-Wook; Kim, Jin Sung; Yoon, Woojin; Ju, Sang-Yong; Lee, Kimoon; Im, Seongil

    2015-03-01

    Two-dimensional (2D) molybdenum disulfide (MoS2) field-effect transistors (FETs) have been extensively studied, but most of the FETs with gate insulators have displayed negative threshold voltage values, which indicates the presence of interfacial traps both shallow and deep in energy level. Despite such interface trap issues, reports on trap densities in MoS2 are quite limited. Here, we probed top-gate MoS2 FETs with two- (2L), three- (3L), and four-layer (4L) MoS2/dielectric interfaces to quantify deep-level interface trap densities by photo-excited charge collection spectroscopy (PECCS), and reported the result that deep-level trap densities over 1012 cm-2 may exist in the interface and bulk MoS2 near the interface. Transfer curve hysteresis and PECCS measurements show that shallow traps and deep traps are not that different in density order from each other. We conclude that our PECCS analysis distinguishably provides valuable information on deep level interface/bulk trap densities in 2D-based FETs.Two-dimensional (2D) molybdenum disulfide (MoS2) field-effect transistors (FETs) have been extensively studied, but most of the FETs with gate insulators have displayed negative threshold voltage values, which indicates the presence of interfacial traps both shallow and deep in energy level. Despite such interface trap issues, reports on trap densities in MoS2 are quite limited. Here, we probed top-gate MoS2 FETs with two- (2L), three- (3L), and four-layer (4L) MoS2/dielectric interfaces to quantify deep-level interface trap densities by photo-excited charge collection spectroscopy (PECCS), and reported the result that deep-level trap densities over 1012 cm-2 may exist in the interface and bulk MoS2 near the interface. Transfer curve hysteresis and PECCS measurements show that shallow traps and deep traps are not that different in density order from each other. We conclude that our PECCS analysis distinguishably provides valuable information on deep level interface

  5. From "loose" to "dense" crystalline phases of calcium carbonate through "repulsive" interactions: an experimental charge-density study.

    PubMed

    Nelyubina, Yulia V; Lyssenko, Konstantin A

    2012-10-01

    Anion-anion interactions in an eggshell: experimental electron density analysis for two polymorphs of calcium carbonate revealed why the less stable form, aragonite, has higher density than the most stable form, calcite. Although believed to be exclusively repulsive, the interactions between anions cause them to bind more tightly in a crystal and thus make the aragonite phase denser than its calcite counterpart. PMID:22915456

  6. Pseudorapidity density of charged particles and its centrality dependence in Pb-Pb collisions at s=2.76TeV

    NASA Astrophysics Data System (ADS)

    Guilbaud, Maxime

    2013-05-01

    We present the measurement of the charged-particle pseudorapidity (η) density distribution, dNdη, for a number of centrality bins in Pb-Pb collisions at s=2.76TeV over a wide pseudorapidity range. Using the innermost pixel layers of the ALICE tracking system and the ALICE forward detectors (VZERO and FMD), we cover the pseudorapidity range: -5<η<5.5. The analysis is performed using a dedicated technique utilizing the collisions with LHC 'satellite' bunches. These collisions have displaced vertices in the range -187.5charged particles, N, in Pb-Pb collisions at the LHC energy.

  7. Current density and state of charge inhomogeneities in Li-ion battery cells with LiFePO4 as cathode material due to temperature gradients

    NASA Astrophysics Data System (ADS)

    Fleckenstein, Matthias; Bohlen, Oliver; Roscher, Michael A.; Bäker, Bernard

    2011-05-01

    Current density distributions and local state of charge (SoC) differences that are caused by temperature gradients inside actively cooled Li-ion battery cells are discussed and quantified. As an example, a cylindrical Li-ion cell with LiFePO4 as cathode material (LiFePO4-cell) is analyzed in detail both experimentally and by means of spatial electro-thermal co-simulations. The reason for current density inhomogeneities is found to be the local electrochemical impedance varying with temperature in different regions of the jelly roll. For the investigated cell, high power cycling and the resulting temperature gradient additionally cause SoC-gradients inside the jelly roll. The local SoCs inside one cell diverge firstly because of asymmetric current density distributions during charge and discharge inside the cell and secondly because of the temperature dependence of the local open circuit potential. Even after long relaxation periods, the SoC distribution in cycled LiFePO4-cells remains inhomogeneous across the jelly roll as a result of hysteresis in the open circuit voltage. The occurring thermal electrical inhomogeneities are expected to influence local aging differences and thus, global cell aging. Additionally the occurrence of inhomogeneous current flow and SoC-development inside non-uniformly cooled battery packs of parallel connected LiFePO4-cells is measured and discussed.

  8. S···O chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide.

    PubMed

    Thomas, Sajesh P; Jayatilaka, Dylan; Guru Row, T N

    2015-10-14

    Experimental charge density analysis combined with the quantum crystallographic technique of X-ray wavefunction refinement (XWR) provides quantitative insights into the intra- and intermolecular interactions formed by acetazolamide, a diuretic drug. Firstly, the analysis of charge density topology at the intermolecular level shows the presence of exceptionally strong interaction motifs such as a DDAA-AADD (D-donor, A-acceptor) type quadruple hydrogen bond motif and a sulfonamide dimer synthon. The nature and strength of intra-molecular S···O chalcogen bonding have been characterized using descriptors from the multipole model (MM) and XWR. Although pure geometrical criteria suggest the possibility of two intra-molecular S···O chalcogen bonded ring motifs, only one of them satisfies the "orbital geometry" so as to exhibit an interaction in terms of an electron density bond path and a bond critical point. The presence of 'σ-holes' on the sulfur atom leading to the S···O chalcogen bond has been visualized on the electrostatic potential surface and Laplacian isosurfaces close to the 'reactive surface'. The electron localizability indicator (ELI) and Roby bond orders derived from the 'experimental wave function' provide insights into the nature of S···O chalcogen bonding. PMID:26365207

  9. Piezoelectricity of porous polytetrafluoroethylene single- and multiple-film electrets containing high charge densities of both polarities

    NASA Astrophysics Data System (ADS)

    Künstler, W.; Xia, Z.; Weinhold, T.; Pucher, A.; Gerhard-Multhaupt, R.

    Single-film bipolar electrets of porous polytetrafluoroethylene are generated by means of a two-step corona-charging process at elevated temperatures. Quasi-static direct piezoelectric coefficients of up to 0.15 nC/N have been observed on these films. In addition, multiple-layer stacks of porous and non-porous polytetrafluoroethylene films with monopolar charge were also investigated. While the piezoelectric responses of the stacks were not as high as those of the single films, the multiple-film arrangements may have other advantages such as better electrical shielding or tunable mechanical properties and adjustable acoustical impedance. Our new results are discussed in the context of the emerging field of porous polymer electrets with many potential device applications.

  10. Dynamic Cluster Quantum Monte Carlo Simulations of a Two-Dimensional Hubbard Model with Stripelike Charge-Density-Wave Modulations: Interplay between Inhomogeneities and the Superconducting State

    SciTech Connect

    Maier, Thomas A; Alvarez, Gonzalo; Summers, Michael Stuart; Schulthess, Thomas C

    2010-01-01

    Using dynamic cluster quantum Monte Carlo simulations, we study the superconducting behavior of a 1=8 doped two-dimensional Hubbard model with imposed unidirectional stripelike charge-density-wave modulation. We find a significant increase of the pairing correlations and critical temperature relative to the homogeneous system when the modulation length scale is sufficiently large. With a separable form of the irreducible particle-particle vertex, we show that optimized superconductivity is obtained for a moderate modulation strength due to a delicate balance between the modulation enhanced pairing interaction, and a concomitant suppression of the bare particle-particle excitations by a modulation reduction of the quasiparticle weight.

  11. Electron-phonon superconductivity and charge density wave instability in the layered titanium-based pnictide BaTi2Sb2O

    NASA Astrophysics Data System (ADS)

    Subedi, Alaska

    2013-02-01

    I present the results of first-principles calculations of the phonon dispersions and electron-phonon coupling for BaTi2Sb2O. The phonon dispersions show a weak lattice instability near the zone corners that leads to a charge-density wave phase. The calculations of the electron-phonon coupling reveal strong coupling, especially to the in-plane Ti modes. The total coupling is large enough to readily explain the superconductivity in this compound. As the Fermi surfaces are disconnected with different orbital character weights, this compound is likely to host a multiband superconductivity.

  12. Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources.

    PubMed

    Odorici, F; Malferrari, L; Montanari, A; Rizzoli, R; Mascali, D; Castro, G; Celona, L; Gammino, S; Neri, L

    2016-02-01

    Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to "screen" the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models. PMID:26931958

  13. Injection of auxiliary electrons for increasing the plasma density in highly charged and high intensity ion sources

    NASA Astrophysics Data System (ADS)

    Odorici, F.; Malferrari, L.; Montanari, A.; Rizzoli, R.; Mascali, D.; Castro, G.; Celona, L.; Gammino, S.; Neri, L.

    2016-02-01

    Different electron guns based on cold- or hot-cathode technologies have been developed since 2009 at INFN for operating within ECR plasma chambers as sources of auxiliary electrons, with the aim of boosting the source performances by means of a higher plasma lifetime and density. Their application to microwave discharge ion sources, where plasma is not confined, has required an improvement of the gun design, in order to "screen" the cathode from the plasma particles. Experimental tests carried out on a plasma reactor show a boost of the plasma density, ranging from 10% to 90% when the electron guns are used, as explained by plasma diffusion models.

  14. Characterization of immunoglobulin adsorption on dextran-grafted hydrophobic charge-induction resins: Cross-effects of ligand density and pH/salt concentration.

    PubMed

    Liu, Tao; Lin, Dong-Qiang; Zhang, Qi-Lei; Yao, Shan-Jing

    2015-05-29

    Hydrophobic charge-induction chromatography (HCIC) is a promising technology for antibody purification. New HCIC resins MMI-B-XL with dextran-grafted agarose gel as the matrix and 2-mercapto-1-methyl-imidazole (MMI) as the functional ligand were prepared with different ligand densities. The adsorption behaviors (static adsorption equilibrium and adsorption kinetics) of human immunoglobulin G (hIgG) on series of MMI-B-XL resins at varying pHs and salt concentrations were investigated. The cross-effects of solid phase property (ligand density) and liquid phase conditions (pH and salt concentration) were focused. The results showed that the new resins had typical pH-dependent and salt-tolerant characteristics for hIgG adsorption, but differences were found for the resins with different ligand densities. For MMI-B-XL resins with higher ligand density, an obvious higher saturated adsorption capacity (Qm) and effective pore diffusivity (De) could be obtained, which were less affected at pH 7.0∼8.9 but dropped drastically at pH 5.0. Salt addition had less influence on protein adsorption onto MMI-B-XL with higher ligand density. Qm and De both reached minimum values at 0.2mol/L NaCl for all MMI-B-XL resins tested. The results of dynamic binding in the column demonstrated that MMI-B-XL with higher ligand density had better performance for hIgG adsorption, especially under high linear velocities. The mechanism of the cross-effects of ligand density and pH/salt concentration on IgG adsorption was discussed, which provides new insights into protein adsorption and mass transport for dextran-grafted HCIC resins. PMID:25892639

  15. Detailed investigation of the phase transition in KxP4W8O32 and experimental arguments for a charge density wave due to hidden nesting

    NASA Astrophysics Data System (ADS)

    Kolincio, Kamil; Pérez, Olivier; Hébert, Sylvie; Fertey, Pierre; Pautrat, Alain

    2016-06-01

    Detailed structural and magnetotransport properties of monophosphate tungsten bronze Kx(PO2)4(WO3)8 single crystals are reported. Both galvanomagnetic and thermal properties are shown to be consistent with a charge density wave electronic transition due to hidden nesting of the quasi-1D portion of the Fermi surface. We also observe the enhancement of electronic anisotropy due to reconstruction of the Fermi surface at the Peierls transition. The resistivity presents a thermal hysteresis suggesting a first-order nature characteristic of a strong-coupling scenario. However, other measurements such as the change of carrier density demonstrate a second-order Peierls scenario with weak-coupling features. We suggest that the structural transition driven by the residual strain in the K-P-O environment is responsible for the resistivity hysteresis and modifies the Fermi surface which then helps the rise to the second-order Peierls instability.

  16. Pseudorapidity density of charged particles in p+Pb collisions at √(s(NN))=5.02 TeV.

    PubMed

    Abelev, B; Adam, J; Adamová, D; Adare, A M; Aggarwal, M M; Aglieri Rinella, G; Agnello, M; Agocs, A G; Agostinelli, A; Ahammed, Z; Ahmad, N; Ahmad Masoodi, A; Ahn, S U; Ahn, S A; Ajaz, M; Akindinov, A; Aleksandrov, D; Alessandro, B; Alfaro Molina, R; Alici, A; Alkin, A; Almaráz Aviña, E; Alme, J; Alt, T; Altini, V; Altinpinar, S; Altsybeev, I; Andrei, C; Andronic, A; Anguelov, V; Anielski, J; Anson, C; Antičić, T; Antinori, F; Antonioli, P; Aphecetche, L; Appelshäuser, H; Arbor, N; Arcelli, S; Arend, A; Armesto, N; Arnaldi, R; Aronsson, T; Arsene, I C; Arslandok, M; Asryan, A; Augustinus, A; Averbeck, R; Awes, T C; Aystö, J; Azmi, M D; Bach, M; Badalà, A; Baek, Y W; Bailhache, R; Bala, R; Baldini Ferroli, R; Baldisseri, A; Baltasar Dos Santos Pedrosa, F; Bán, J; Baral, R C; Barbera, R; Barile, F; Barnaföldi, G G; Barnby, L S; Barret, V; Bartke, J; Basile, M; Bastid, N; Basu, S; Bathen, B; Batigne, G; Batyunya, B; Baumann, C; Bearden, I G; Beck, H; Behera, N K; Belikov, I; Bellini, F; Bellwied, R; Belmont-Moreno, E; Bencedi, G; Beole, S; Berceanu, I; Bercuci, A; Berdnikov, Y; Berenyi, D; Bergognon, A A E; Berzano, D; Betev, L; Bhasin, A; Bhati, A K; Bhom, J; Bianchi, L; Bianchi, N; Bielčík, J; Bielčíková, J; Bilandzic, A; Bjelogrlic, S; Blanco, F; Blanco, F; Blau, D; Blume, C; Boccioli, M; Böttger, S; Bogdanov, A; Bøggild, H; Bogolyubsky, M; Boldizsár, L; Bombara, M; Book, J; Borel, H; Borissov, A; Bossú, F; Botje, M; Botta, E; Braidot, E; Braun-Munzinger, P; Bregant, M; Breitner, T; Browning, T A; Broz, M; Brun, R; Bruna, E; Bruno, G E; Budnikov, D; Buesching, H; Bufalino, S; Busch, O; Buthelezi, Z; Caballero Orduna, D; Caffarri, D; Cai, X; Caines, H; Calvo Villar, E; Camerini, P; Canoa Roman, V; Cara Romeo, G; Carena, W; Carena, F; Carlin Filho, N; Carminati, F; Casanova Díaz, A; Castillo Castellanos, J; Castillo Hernandez, J F; Casula, E A R; Catanescu, V; Cavicchioli, C; Ceballos Sanchez, C; Cepila, J; Cerello, P; Chang, B; Chapeland, S; Charvet, J L; Chattopadhyay, S; Chattopadhyay, S; Chawla, I; Cherney, M; Cheshkov, C; Cheynis, B; Chibante Barroso, V; Chinellato, D D; Chochula, P; Chojnacki, M; Choudhury, S; Christakoglou, P; Christensen, C H; Christiansen, P; Chujo, T; Chung, S U; Cicalo, C; Cifarelli, L; Cindolo, F; Cleymans, J; Coccetti, F; Colamaria, F; Colella, D; Collu, A; Conesa Balbastre, G; Conesa del Valle, Z; Connors, M E; Contin, G; Contreras, J G; Cormier, T M; Corrales Morales, Y; Cortese, P; Cortés Maldonado, I; Cosentino, M R; Costa, F; Cotallo, M E; Crescio, E; Crochet, P; Cruz Alaniz, E; Cuautle, E; Cunqueiro, L; Dainese, A; Dalsgaard, H H; Danu, A; Das, K; Das, I; Das, S; Das, D; Dash, S; Dash, A; De, S; de Barros, G O V; De Caro, A; de Cataldo, G; de Cuveland, J; De Falco, A; De Gruttola, D; Delagrange, H; Deloff, A; De Marco, N; Dénes, E; De Pasquale, S; Deppman, A; Erasmo, G D; de Rooij, R; Diaz Corchero, M A; Di Bari, D; Dietel, T; Di Giglio, C; Di Liberto, S; Di Mauro, A; Di Nezza, P; Divià, R; Djuvsland, Ø; Dobrin, A; Dobrowolski, T; Dönigus, B; Dordic, O; Driga, O; Dubey, A K; Dubla, A; Ducroux, L; Dupieux, P; Dutta Majumdar, M R; Dutta Majumdar, A K; Elia, D; Emschermann, D; Engel, H; Erazmus, B; Erdal, H A; Espagnon, B; Estienne, M; Esumi, S; Evans, D; Eyyubova, G; Fabris, D; Faivre, J; Falchieri, D; Fantoni, A; Fasel, M; Fearick, R; Fehlker, D; Feldkamp, L; Felea, D; Feliciello, A; Fenton-Olsen, B; Feofilov, G; Fernández Téllez, A; Ferretti, A; Festanti, A; Figiel, J; Figueredo, M A S; Filchagin, S; Finogeev, D; Fionda, F M; Fiore, E M; Floris, M; Foertsch, S; Foka, P; Fokin, S; Fragiacomo, E; Francescon, A; Frankenfeld, U; Fuchs, U; Furget, C; Fusco Girard, M; Gaardhøje, J J; Gagliardi, M; Gago, A; Gallio, M; Gangadharan, D R; Ganoti, P; Garabatos, C; Garcia-Solis, E; Garishvili, I; Gerhard, J; Germain, M; Geuna, C; Gheata, A; Gheata, M; Ghidini, B; Ghosh, P; Gianotti, P; Girard, M R; Giubellino, P; Gladysz-Dziadus, E; Glässel, P; Gomez, R; Ferreiro, E G; González-Trueba, L H; González-Zamora, P; Gorbunov, S; Goswami, A; Gotovac, S; Grabski, V; Graczykowski, L K; Grajcarek, R; Grelli, A; Grigoras, A; Grigoras, C; Grigoriev, V; Grigoryan, S; Grigoryan, A; Grinyov, B; Grion, N; Gros, P; Grosse-Oetringhaus, J F; Grossiord, J-Y; Grosso, R; Guber, F; Guernane, R; Guerra Gutierrez, C; Guerzoni, B; Guilbaud, M; Gulbrandsen, K; Gulkanyan, H; Gunji, T; Gupta, A; Gupta, R; Haaland, Ø; Hadjidakis, C; Haiduc, M; Hamagaki, H; Hamar, G; Han, B H; Hanratty, L D; Hansen, A; Harmanová-Tóthová, Z; Harris, J W; Hartig, M; Harton, A; Hasegan, D; Hatzifotiadou, D; Hayashi, S; Hayrapetyan, A; Heckel, S T; Heide, M; Helstrup, H; Herghelegiu, A; Herrera Corral, G; Herrmann, N; Hess, B A; Hetland, K F; Hicks, B; Hippolyte, B; Hori, Y; Hristov, P; Hřivnáčová, I; Huang, M; Humanic, T J; Hwang, D S; Ichou, R; Ilkaev, R; Ilkiv, I; Inaba, M; Incani, E; Innocenti, G M; Innocenti, P G; Ippolitov, M; Irfan, M; Ivan, C; Ivanov, V; Ivanov, A; Ivanov, M; Ivanytskyi, O; Jachołkowski, A; Jacobs, P M; Jang, H J; Janik, R; Janik, M A; Jayarathna, P H S Y; Jena, S; Jha, D M; Jimenez Bustamante, R T; Jones, P G; Jung, H; Jusko, A; Kaidalov, A B; Kalcher, S; Kaliňák, P; Kalliokoski, T; Kalweit, A; Kang, J H; Kaplin, V; Karasu Uysal, A; Karavichev, O; Karavicheva, T; Karpechev, E; Kazantsev, A; Kebschull, U; Keidel, R; Khan, K H; Khan, P; Khan, M M; Khan, S A; Khanzadeev, A; Kharlov, Y; Kileng, B; Kim, D W; Kim, T; Kim, B; Kim, J H; Kim, J S; Kim, M; Kim, M; Kim, S; Kim, D J; Kirsch, S; Kisel, I; Kiselev, S; Kisiel, A; Klay, J L; Klein, J; Klein-Bösing, C; Kliemant, M; Kluge, A; Knichel, M L; Knospe, A G; Köhler, M K; Kollegger, T; Kolojvari, A; Kondratiev, V; Kondratyeva, N; Konevskikh, A; Kour, R; Kovalenko, V; Kowalski, M; Kox, S; Koyithatta Meethaleveedu, G; Kral, J; Králik, I; Kramer, F; Kravčáková, A; Krawutschke, T; Krelina, M; Kretz, M; Krivda, M; Krizek, F; Krus, M; Kryshen, E; Krzewicki, M; Kucheriaev, Y; Kugathasan, T; Kuhn, C; Kuijer, P G; Kulakov, I; Kumar, J; Kurashvili, P; Kurepin, A; Kurepin, A B; Kuryakin, A; Kushpil, V; Kushpil, S; Kvaerno, H; Kweon, M J; Kwon, Y; Ladrón de Guevara, P; Lakomov, I; Langoy, R; La Pointe, S L; Lara, C; Lardeux, A; La Rocca, P; Lea, R; Lechman, M; Lee, K S; Lee, S C; Lee, G R; Legrand, I; Lehnert, J; Lenhardt, M; Lenti, V; León, H; Leoncino, M; León Monzón, I; León Vargas, H; Lévai, P; Lien, J; Lietava, R; Lindal, S; Lindenstruth, V; Lippmann, C; Lisa, M A; Ljunggren, H M; Loenne, P I; Loggins, V R; Loginov, V; Lohner, D; Loizides, C; Loo, K K; Lopez, X; López Torres, E; Løvhøiden, G; Lu, X-G; Luettig, P; Lunardon, M; Luo, J; Luparello, G; Luzzi, C; Ma, K; Ma, R; Madagodahettige-Don, D M; Maevskaya, A; Mager, M; Mahapatra, D P; Maire, A; Malaev, M; Maldonado Cervantes, I; Malinina, L; Mal'kevich, D; Malzacher, P; Mamonov, A; Manceau, L; Mangotra, L; Manko, V; Manso, F; Manzari, V; Mao, Y; Marchisone, M; Mareš, J; Margagliotti, G V; Margotti, A; Marín, A; Markert, C; Marquard, M; Martashvili, I; Martin, N A; Martinengo, P; Martínez, M I; Martínez Davalos, A; Martínez García, G; Martynov, Y; Mas, A; Masciocchi, S; Masera, M; Masoni, A; Massacrier, L; Mastroserio, A; Matthews, Z L; Matyja, A; Mayer, C; Mazer, J; Mazzoni, M A; Meddi, F; Menchaca-Rocha, A; Mercado Pérez, J; Meres, M; Miake, Y; Milano, L; Milosevic, J; Mischke, A; Mishra, A N; Miśkowiec, D; Mitu, C; Mizuno, S; Mlynarz, J; Mohanty, B; Molnar, L; Montaño Zetina, L; Monteno, M; Montes, E; Moon, T; Morando, M; Moreira De Godoy, D A; Moretto, S; Morreale, A; Morsch, A; Muccifora, V; Mudnic, E; Muhuri, S; Mukherjee, M; Müller, H; Munhoz, M G; Musa, L; Musso, A; Nandi, B K; Nania, R; Nappi, E; Nattrass, C; Navin, S; Nayak, T K; Nazarenko, S; Nedosekin, A; Nicassio, M; Niculescu, M; Nielsen, B S; Niida, T; Nikolaev, S; Nikolic, V; Nikulin, V; Nikulin, S; Nilsen, B S; Nilsson, M S; Noferini, F; Nomokonov, P; Nooren, G; Novitzky, N; Nyanin, A; Nyatha, A; Nygaard, C; Nystrand, J; Ochirov, A; Oeschler, H; Oh, S K; Oh, S; Oleniacz, J; Oliveira Da Silva, A C; Oppedisano, C; Ortiz Velasquez, A; Oskarsson, A; Ostrowski, P; Otwinowski, J; Oyama, K; Ozawa, K; Pachmayer, Y; Pachr, M; Padilla, F; Pagano, P; Paić, G; Painke, F; Pajares, C; Pal, S K; Palaha, A; Palmeri, A; Papikyan, V; Pappalardo, G S; Park, W J; Passfeld, A; Pastirčák, B; Patalakha, D I; Paticchio, V; Paul, B; Pavlinov, A; Pawlak, T; Peitzmann, T; Pereira Da Costa, H; Pereira De Oliveira Filho, E; Peresunko, D; Pérez Lara, C E; Perini, D; Perrino, D; Peryt, W; Pesci, A; Peskov, V; Pestov, Y; Petráček, V; Petran, M; Petris, M; Petrov, P; Petrovici, M; Petta, C; Piano, S; Piccotti, A; Pikna, M; Pillot, P; Pinazza, O; Pinsky, L; Pitz, N; Piyarathna, D B; Planinic, M; Płoskoń, M; Pluta, J; Pocheptsov, T; Pochybova, S; Podesta-Lerma, P L M; Poghosyan, M G; Polák, K; Polichtchouk, B; Pop, A; Porteboeuf-Houssais, S; Pospíšil, V; Potukuchi, B; Prasad, S K; Preghenella, R; Prino, F; Pruneau, C A; Pshenichnov, I; Puddu, G; Punin, V; Putiš, M; Putschke, J; Quercigh, E; Qvigstad, H; Rachevski, A; Rademakers, A; Räihä, T S; Rak, J; Rakotozafindrabe, A; Ramello, L; Ramírez Reyes, A; Raniwala, R; Raniwala, S; Räsänen, S S; Rascanu, B T; Rathee, D; Read, K F; Real, J S; Redlich, K; Reed, R J; Rehman, A; Reichelt, P; Reicher, M; Renfordt, R; Reolon, A R; Reshetin, A; Rettig, F; Revol, J-P; Reygers, K; Riccati, L; Ricci, R A; Richert, T; Richter, M; Riedler, P; Riegler, W; Riggi, F; Rodríguez Cahuantzi, M; Rodriguez Manso, A; Røed, K; Rohr, D; Röhrich, D; Romita, R; Ronchetti, F; Rosnet, P; Rossegger, S; Rossi, A; Roy, C; Roy, P; Rubio Montero, A J; Rui, R; Russo, R; Ryabinkin, E; Rybicki, A; Sadovsky, S; Safařík, K; Sahoo, R; Sahu, P K; Saini, J; Sakaguchi, H; Sakai, S; Sakata, D; Salgado, C A; Salzwedel, J; Sambyal, S; Samsonov, V; Sanchez Castro, X; Sándor, L; Sandoval, A; Sano, M; Sano, S; Santagati, G; Santoro, R; Sarkamo, J; Scapparone, E; Scarlassara, F; Scharenberg, R P; Schiaua, C; Schicker, R; Schmidt, C; Schmidt, H R; Schreiner, S; Schuchmann, S; Schukraft, J; Schuster, T; Schutz, Y; Schwarz, K; Schweda, K; Scioli, G; Scomparin, E; Scott, P A; Scott, R; Segato, G; Selyuzhenkov, I; Senyukov, S; Seo, J; Serci, S; Serradilla, E; Sevcenco, A; Shabetai, A; Shabratova, G; Shahoyan, R; Sharma, S; Sharma, N; Rohni, S; Shigaki, K; Shtejer, K; Sibiriak, Y; Siciliano, M; Sicking, E; Siddhanta, S; Siemiarczuk, T; Silvermyr, D; Silvestre, C; Simatovic, G; Simonetti, G; Singaraju, R; Singh, R; Singha, S; Singhal, V; Sinha, B C; Sinha, T; Sitar, B; Sitta, M; Skaali, T B; Skjerdal, K; Smakal, R; Smirnov, N; Snellings, R J M; Søgaard, C; Soltz, R; Son, H; Song, J; Song, M; Soos, C; Soramel, F; Sputowska, I; Spyropoulou-Stassinaki, M; Srivastava, B K; Stachel, J; Stan, I; Stefanek, G; Steinpreis, M; Stenlund, E; Steyn, G; Stiller, J H; Stocco, D; Stolpovskiy, M; Strmen, P; Suaide, A A P; Subieta Vásquez, M A; Sugitate, T; Suire, C; Sultanov, R; Sumbera, M; Susa, T; Symons, T J M; Szanto de Toledo, A; Szarka, I; Szczepankiewicz, A; Szostak, A; Szymański, M; Takahashi, J; Tapia Takaki, J D; Tarantola Peloni, A; Tarazona Martinez, A; Tauro, A; Tejeda Muñoz, G; Telesca, A; Terrevoli, C; Thäder, J; Thomas, D; Tieulent, R; Timmins, A R; Tlusty, D; Toia, A; Torii, H; Toscano, L; Trubnikov, V; Truesdale, D; Trzaska, W H; Tsuji, T; Tumkin, A; Turrisi, R; Tveter, T S; Ulery, J; Ullaland, K; Ulrich, J; Uras, A; Urbán, J; Urciuoli, G M; Usai, G L; Vajzer, M; Vala, M; Valencia Palomo, L; Vallero, S; Vande Vyvre, P; van Leeuwen, M; Vannucci, L; Vargas, A; Varma, R; Vasileiou, M; Vasiliev, A; Vechernin, V; Veldhoen, M; Venaruzzo, M; Vercellin, E; Vergara, S; Vernet, R; Verweij, M; Vickovic, L; Viesti, G; Vilakazi, Z; Villalobos Baillie, O; Vinogradov, A; Vinogradov, Y; Vinogradov, L; Virgili, T; Viyogi, Y P; Vodopyanov, A; Voloshin, K; Voloshin, S; Volpe, G; von Haller, B; Vorobyev, I; Vranic, D; Vrláková, J; Vulpescu, B; Vyushin, A; Wagner, V; Wagner, B; Wan, R; Wang, Y; Wang, M; Wang, D; Wang, Y; Watanabe, K; Weber, M; Wessels, J P; Westerhoff, U; Wiechula, J; Wikne, J; Wilde, M; Wilk, G; Wilk, A; Williams, M C S; Windelband, B; Xaplanteris Karampatsos, L; Yaldo, C G; Yamaguchi, Y; Yang, S; Yang, H; Yasnopolskiy, S; Yi, J; Yin, Z; Yoo, I-K; Yoon, J; Yu, W; Yuan, X; Yushmanov, I; Zaccolo, V; Zach, C; Zampolli, C; Zaporozhets, S; Zarochentsev, A; Závada, P; Zaviyalov, N; Zbroszczyk, H; Zelnicek, P; Zgura, I S; Zhalov, M; Zhang, H; Zhang, X; Zhou, F; Zhou, D; Zhou, Y; Zhu, J; Zhu, H; Zhu, J; Zhu, X; Zichichi, A; Zimmermann, A; Zinovjev, G; Zoccarato, Y; Zynovyev, M; Zyzak, M

    2013-01-18

    The charged-particle pseudorapidity density measured over four units of pseudorapidity in nonsingle-diffractive p+Pb collisions at a center-of-mass energy per nucleon pair √(s(NN))=5.02 TeV is presented. The average value at midrapidity is measured to be 16.81±0.71 (syst), which corresponds to 2.14±0.17 (syst) per participating nucleon, calculated with the Glauber model. This is 16% lower than in nonsingle-diffractive pp collisions interpolated to the same collision energy and 84% higher than in d+Au collisions at s√(s(NN))=0.2 TeV. The measured pseudorapidity density in p+Pb collisions is compared to model predictions and provides new constraints on the description of particle production in high-energy nuclear collisions. PMID:23373913

  17. Experimental charge-density study of paracetamol - multipole refinement in the presence of a disordered methyl group

    NASA Astrophysics Data System (ADS)

    Bak, J. M.; Dominiak, P. M.; Wilson, C. C.; Wozniak, K.

    2009-11-01

    On the basis of high-resolution single-crystal X-ray diffraction data for paracetamol, different approaches (including those based on pseudoatom databases) to modeling of the static experimental electron density in the presence of a dynamically disordered molecular fragment were tested. The electrostatic properties obtained were compared with the results of theoretical single-point periodic calculations.

  18. Exact vs. asymptotic spectral densities in the Garg-Onuchic-Ambegaokar charge transfer model and its effect on Fermi's golden rule rate constants

    NASA Astrophysics Data System (ADS)

    Sun, Xiang; Geva, Eitan

    2016-01-01

    The Garg-Onuchic-Ambegaokar model [J. Chem. Phys. 83, 4491 (1985)] has been used extensively for benchmarking methods aimed at calculating charge transfer rates. Within this model, the donor and acceptor diabats are described as shifted parabolas along a single primary mode, which is bilinearly coupled to a harmonic bath consisting of secondary modes, characterized by an Ohmic spectral density with exponential cutoff. Rate calculations for this model are often performed in the normal mode representation, with the corresponding effective spectral density given by an asymptotic expression derived at the limit where the Ohmic bath cutoff frequency is much larger than the primary mode frequency. We compare Fermi's golden rule rate constants obtained with the asymptotic and exact effective spectral densities. We find significant deviations between rate constants obtained from the asymptotic spectral density and those obtained from the exact one in the deep inverted region. Within the range of primary mode frequencies commonly employed, we find that the discrepancies increase with decreasing temperature and with decreasing primary mode frequency.

  19. Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions

    SciTech Connect

    Krykunov, Mykhaylo; Seth, Mike; Ziegler, Tom

    2014-05-14

    We have applied the relaxed and self-consistent extension of constricted variational density functional theory (RSCF-CV-DFT) for the calculation of the lowest charge transfer transitions in the molecular complex X-TCNE between X = benzene and TCNE = tetracyanoethylene. Use was made of functionals with a fixed fraction (α) of Hartree-Fock exchange ranging from α = 0 to α = 0.5 as well as functionals with a long range correction (LC) that introduces Hartree-Fock exchange for longer inter-electronic distances. A detailed comparison and analysis is given for each functional between the performance of RSCF-CV-DFT and adiabatic time-dependent density functional theory (TDDFT) within the Tamm-Dancoff approximation. It is shown that in this particular case, all functionals afford the same reasonable agreement with experiment for RSCF-CV-DFT whereas only the LC-functionals afford a fair agreement with experiment using TDDFT. We have in addition calculated the CT transition energy for X-TCNE with X = toluene, o-xylene, and naphthalene employing the same functionals as for X = benzene. It is shown that the calculated charge transfer excitation energies are in as good agreement with experiment as those obtained from highly optimized LC-functionals using adiabatic TDDFT. We finally discuss the relation between the optimization of length separation parameters and orbital relaxation in the RSCF-CV-DFT scheme.

  20. Atomic charges of Cl- ions confined in a model Escherichia coli ClC-Cl-/H+ ion exchanger: a density functional theory study

    NASA Astrophysics Data System (ADS)

    Nieto-Delgado, P. G.; Arreola, J.; Guirado-López, R. A.

    2013-11-01

    We present extensive semi-empirical and pseudo-potential density functional theory calculations dedicated to analyse the stability, charge density distribution and migration behaviour of Cl- ions confined in model Escherichia coli (ec) ClC-Cl-/H+ ion-exchangers. Following recent high-resolution crystal structure determination in these kinds of systems, we use a finite-cluster model approach and construct various chemically simplified pore structures made of a glutamate residue -CH2-CH2-COO- (E148) and its closets 15, 19, 23 and 26 amino acids into which the Cl- ions will be confined. We reveal the sequence of molecular rearrangements induced on the E148 chain, which blocks the middle of the conduction pathway, leading to the pore opening. The -CH2-CH2-COO- fragment shows notable variations in its average charge density for small changes in the intra-cellular environment varying from -0.4e to -0.3e to -0.1e in the presence of zero, one and two confined Cl- ions, respectively, a result that reveals an interesting functionality of the E148 chain during Cl- conduction. We also obtain complex fluctuations in the ionic charge of the confined Cl- ions varying from ∼-0.7e to -0.2e, which deviate significantly from the value (-1e) usually used in classical simulations. By attaching a single H species to one of the oxygens of the glutamate group, we obtain that the -CH2-CH2-COOH fragment has now a small effective charge of ∼+0.25e. The energy barriers opposing the exit of the Cl- ions from our considered ion-exchangers vary from 0.65 eV to 4.7 eV, the smallest values being obtained for model structures exhibiting a high degree of flexibility and having protonated E148 fragments. Our results reinforce previous findings and provide additional physical insight, at the atomic level, on the gating process. Finally, we underline the importance of using electronically polarisable force fields to describe the transport of anionic species through this kind of molecular

  1. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

    NASA Astrophysics Data System (ADS)

    Chernenkaya, A.; Morherr, A.; Backes, S.; Popp, W.; Witt, S.; Kozina, X.; Nepijko, S. A.; Bolte, M.; Medjanik, K.; Öhrwall, G.; Krellner, C.; Baumgarten, M.; Elmers, H. J.; Schönhense, G.; Jeschke, H. O.; Valentí, R.

    2016-07-01

    We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2',3'-d'] benzo[1,2-b;4,5-b']dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.

  2. Primary Energy Reconstruction from the Charged Particle Densities Recorded with the KASCADE-Grande Detector at 500 m Distance from Shower Core

    NASA Astrophysics Data System (ADS)

    Toma, G.; Apel, W. D.; Arteaga, J. C.; Bekk, K.; Bertaina, M.; Blümer, J.; Bozdog, H.; Brancus, I. M.; Buchholz, P.; Cantoni, E.; Chiavassa, A.; Cossavella, F.; Daumiller, K.; de Souza, V.; di Pierro, F.; Doll, P.; Engel, R.; Engler, J.; Finger, M.; Fuhrmann, D.; Ghia, P. L.; Gils, H. J.; Glasstetter, R.; Grupen, C.; Haungs, A.; Heck, D.; Hörandel, J. R.; Huege, T.; Isar, P. G.; Kampert, K.-H.; Kang, D.; Kickelbick, D.; Klages, H. O.; Link, K.; Łuczak, P.; Ludwig, M.; Mathes, H. J.; Mayer, H. J.; Melissas, M.; Milke, J.; Mitrica, B.; Morello, C.; Navarra, G.; Nehls, S.; Oehlschläger, J.; Ostapchenko, S.; Over, S.; Palmieri, N.; Petcu, M.; Pierog, T.; Rebel, H.; Roth, M.; Schieler, H.; Schröder, F.; Sima, O.; Trinchero, G. C.; Ulrich, H.; Weindl, A.; Wochele, J.; Wommer, M.; Zabierowski, J.

    2010-11-01

    Previous EAS investigations have shown that for a fixed primary energy the charged particle density becomes independent of the primary mass at certain (fixed) distances from the shower core. This feature can be used as an estimator for the primary energy. We present results on the reconstruction of the primary energy spectrum of cosmic rays from the experimentally recorded S(500) observable (the density of charged particles at 500 m distance to the shower core) using the KASCADE-Grande detector array. The KASCADE-Grande experiment is hosted by the Karlsruhe Institute for Technology-Campus North, Karlsruhe, Germany, and operated by an international collaboration. The constant intensity cut (CIC) method is applied to evaluate the attenuation of the S(500) observable with the zenith angle and is corrected for. A calibration of S(500) values with the primary energy has been worked out by simulations and was applied to the data to obtain the primary energy spectrum (in the energy range log10[E0/GeV]∈[7.5,9]). The systematic uncertainties induced by different sources are considered. In addition, a correction based on a response matrix is applied to account for the effects of shower-to-shower fluctuations on the spectral index of the reconstructed energy spectrum.

  3. X-ray study of femtosecond structural dynamics in the 2D charge density wave compound 1T-TaS2

    NASA Astrophysics Data System (ADS)

    Laulhé, C.; Cario, L.; Corraze, B.; Janod, E.; Huber, T.; Lantz, G.; Boulfaat, S.; Ferrer, A.; Mariager, S. O.; Johnson, J. A.; Grübel, S.; Lübcke, A.; Ingold, G.; Beaud, P.; Johnson, S. L.; Ravy, S.

    2015-03-01

    1T-TaS2 is a 2D metallic compound which undergoes a series of electronically driven phase transitions toward charge density wave and Mott phases. Its intricate electron-phonon interactions and electron-electron correlations have been promising peculiar out-of-equilibrium dynamics. In this paper, we provide the first direct information on the atomic structure response to an ultra-fast infrared laser pulse in the commensurate phase of 1T-TaS2, by using femtosecond time-resolved X-ray diffraction. We show that ultra-fast excitation with near-infrared photons drives a displacive excitation of the amplitude mode of the commensurate charge density wave. About 3 ps after laser excitation, the system reaches a new, photo-induced state that is maintained for at least 10 ps. We give evidence that this long-lived state exhibits the same structural modulation as in the thermodynamically stable commensurate phase, with a large correlation length. Only the average amplitude of the modulation is found to decrease. We propose that the long-lived state is formed from the commensurate phase by reducing the modulation amplitude on few superlattice nodes. The underlying mechanism proposed is the annihilation of self-trapped polarons.

  4. Air stable n-doping of WSe{sub 2} by silicon nitride thin films with tunable fixed charge density

    SciTech Connect

    Chen, Kevin; Kiriya, Daisuke; Hettick, Mark; Tosun, Mahmut; Ha, Tae-Jun; Madhvapathy, Surabhi Rao; Desai, Sujay; Sachid, Angada; Javey, Ali

    2014-09-01

    Stable n-doping of WSe{sub 2} using thin films of SiN{sub x} deposited on the surface via plasma-enhanced chemical vapor deposition is presented. Positive fixed charge centers inside SiN{sub x} act to dope WSe{sub 2} thin flakes n-type via field-induced effect. The electron concentration in WSe{sub 2} can be well controlled up to the degenerate limit by simply adjusting the stoichiometry of the SiN{sub x} through deposition process parameters. For the high doping limit, the Schottky barrier width at the metal/WSe{sub 2} junction is significantly thinned, allowing for efficient electron injection via tunneling. Using this doping scheme, we demonstrate air-stable WSe{sub 2} n-MOSFETs with a mobility of ∼70 cm{sup 2}/V s.

  5. Chiral Spin-Density Wave, Spin-Charge-Chern Liquid, and d +id Superconductivity in 1/4-Doped Correlated Electronic Systems on the Honeycomb Lattice

    NASA Astrophysics Data System (ADS)

    Jiang, Shenghan; Mesaros, Andrej; Ran, Ying

    2014-07-01

    Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites) to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1density wave state or a spin-charge-Chern liquid, but not a d +id superconductor. However, in the t-J model, upon increasing J, the system goes through a first-order phase transition at J/t=0.80(2) into the d+id superconductor. Here, the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice.

  6. An analysis of the impact of native oxide, surface contamination and material density on total electron yield in the absence of surface charging effects

    NASA Astrophysics Data System (ADS)

    Iida, Susumu; Ohya, Kaoru; Hirano, Ryoichi; Watanabe, Hidehiro

    2016-10-01

    The effects of the presence of a native oxide film or surface contamination as well as variations in material density on the total electron yield (TEY) of Ru and B4C were assessed in the absence of any surface charging effect. The experimental results were analyzed using semi-empirical Monte Carlo simulations and demonstrated that a native oxide film increased the TEY, and that this effect varied with film thickness. These phenomena were explained based on the effect of the backscattered electrons (BSEs) at the interface between Ru and RuO2, as well as the lower potential barrier of RuO2. Deviations in the material density from the theoretical values were attributed to the film deposition procedure based on fitting simulated TEY curves to experimental results. In the case of B4C, the TEY was enhanced by the presence of a 0.8-nm-thick surface contamination film consisting of oxygenated hydrocarbons. The effect of the low potential barrier of the contamination film was found to be significant, as the density of the B4C was much lower than that of the Ru. Comparing the simulation parameters generated in the present work with Joy's database, it was found that the model and the input parameters used in the simulations were sufficiently accurate.

  7. Measurement of radial profiles of density ratio of helium to hydrogen ion using charge exchange spectroscopy with two-wavelength spectrometer.

    PubMed

    Ida, K; Yoshinuma, M; Wieland, B; Goto, M; Nakamura, Y; Kobayashi, M; Murakami, I; Moon, C

    2015-12-01

    Radial profiles of density ratio of helium to hydrogen ions are measured using the charge exchange spectroscopy technique with the two-wavelength spectrometer system in the large helical device. The two-wavelength spectrometer system consists of a dichroic mirror box, a spectrometer with two grating and two camera lenses, and one CCD detector. The dichroic mirror box is used to divide the light of one fiber from the plasma to two fibers, one for HeII (λ = 468.6 nm) and the other for H(α) (λ = 656.3 nm), that are connected to the entrance slit of the spectrometer to eliminate the interference between the HeII and the H(α) spectra on the CCD. This system provides a simultaneous measurement of helium and hydrogen ion density ratio at 8 exact same locations (8 spatial channels) with a time resolution of >40 ms in the wide range of the density ratio of 0.05-5. PMID:26724034

  8. Dopant selection for control of charge carrier density and mobility in amorphous indium oxide thin-film transistors: Comparison between Si- and W-dopants

    SciTech Connect

    Mitoma, Nobuhiko E-mail: TSUKAGOSHI.Kazuhito@nims.go.jp; Kizu, Takio; Lin, Meng-Fang; Tsukagoshi, Kazuhito E-mail: TSUKAGOSHI.Kazuhito@nims.go.jp; Aikawa, Shinya; Ou-Yang, Wei; Gao, Xu; Fujiwara, Akihiko

    2015-01-26

    The dependence of oxygen vacancy suppression on dopant species in amorphous indium oxide (a-InO{sub x}) thin film transistors (TFTs) is reported. In a-InO{sub x} TFTs incorporating equivalent atom densities of Si- and W-dopants, absorption of oxygen in the host a-InO{sub x} matrix was found to depend on difference of Gibbs free energy of the dopants for oxidation. For fully oxidized films, the extracted channel conductivity was higher in the a-InO{sub x} TFTs containing dopants of small ionic radius. This can be explained by a reduction in the ionic scattering cross sectional area caused by charge screening effects.

  9. Quantum lattice fluctuations in a 1-dimensional charge-density-wave material: Luminescence and resonance Raman studies of an MX solid

    SciTech Connect

    Long, F.H.; Love, S.P.; Swanson, B.I.

    1993-02-01

    Luminescence spectra, both emission and excitation, and the excitation dependence of the resonance Raman (RR) spectra were measured for a 1-dimensional charge-density-wave solid, [Pt(L){sub 2}Cl{sub 2}][Pt(L){sub 2}](ClO{sub 4}){sub 4} ; L=1, 2-diaminoethane. The luminescence experiments support the existence of tail states in the band gap region, which indicate the presence of disorder. In contrast, the RR measurements conclusively demonstrated that the effects of static structural disorder on the vibrational spectroscopy can be neglected. This apparently paradoxical result can be explained by considering the zero-point motion of the lattice. The experimental results are compared to recent theoretical models.

  10. Temperature-Pressure Phase Diagram in TTF-TCNQ: Strong Suppression of Charge-Density-Wave State under Extremely High Pressure

    NASA Astrophysics Data System (ADS)

    Yasuzuka, Syuma; Murata, Keizo; Arimoto, Taro; Kato, Reizo

    2007-03-01

    We have measured the resistivity of the organic conductor TTF-TCNQ under high pressure up to 8.0 GPa using a cubic anvil apparatus. Below 3 GPa, the pressure dependence of the charge-density-wave (CDW) transition temperature, TCDW, is consistent with previous results, except for the observation of the “49 K-transition” at around 1 GPa. Above 3 GPa, TCDW decreases with increasing pressure but the CDW state survives even at 8.0 GPa. At 8.0 GPa, however, the resistivity shows metallic behavior below 25 K after the CDW transition with TCDW = 31 K. The origin of suppression is discussed in terms of the imperfect nesting originating from the increase in the interchain transfer integral, the significant deviation from the third-order commensurability, as well as the bandwidth broadening for both TTF and TCNQ stacks. The complete suppression of the CDW phase is expected near 9 GPa.

  11. Polyvinylpyrrolidone-sodium dodecylsulfate complex is a family of pseudo-polyanions with different charge densities: Evidence from capillary electrophoresis, capillary viscosimetry and conductometry.

    PubMed

    Wu, Yefan; Chen, Jie; Fang, Yun; Zhu, Meng

    2016-10-01

    Accordance with the previously supposed polyelectrolyte-like behaviour of neutral polymer-anionic surfactant complexes, direct evidence for the formation of the pseudo-polyanions in polyvinylpyrrolidone (PVP)-sodium dodecylsulfate (SDS) solution is put forward in this paper by capillary electrophoresis (CE) experiments in assistance with capillary viscosimetry and conductometry. The contradictory phenomena of the absolute value of relative electrophoretic mobility (re) increasing while the ionization degree (α) decreasing with the increasing specific clusterization [Г] in aqueous PVP-SDS solution are explained by the finding that the PVP-SDS complex is eventually a family of PVP-SDS pseudo-polyanions with different charge densities. And it is found countercations playing an important role in the formation of the PVP-SDS pseudo-polyanions in virtue of bridge effect. PMID:27348481

  12. Strong enhancement of superconductivity at high pressures within the charge-density-wave states of 2 H -TaS2 and 2 H -TaSe2

    NASA Astrophysics Data System (ADS)

    Freitas, D. C.; Rodière, P.; Osorio, M. R.; Navarro-Moratalla, E.; Nemes, N. M.; Tissen, V. G.; Cario, L.; Coronado, E.; García-Hernández, M.; Vieira, S.; Núñez-Regueiro, M.; Suderow, H.

    2016-05-01

    We present measurements of the superconducting and charge-density-wave (CDW) critical temperatures (Tc and TCDW) as a function of pressure in the transition metal dichalchogenides 2 H -TaSe2 and 2 H -TaS2 . Resistance and susceptibility measurements show that Tc increases from temperatures below 1 K up to 8.5 K at 9.5 GPa in 2 H -TaS2 and 8.2 K at 23 GPa in 2 H -TaSe2 . We observe a kink in the pressure dependence of TCDW at about 4 GPa that we attribute to the lock-in transition from incommensurate CDW to commensurate CDW. Above this pressure, the commensurate TCDW slowly decreases, coexisting with superconductivity within our full pressure range.

  13. Excitation-Photon-Energy Selectivity of Photoconversions in Halogen-Bridged Pd-Chain Compounds: Mott Insulator to Metal or Charge-Density-Wave State

    NASA Astrophysics Data System (ADS)

    Matsuzaki, H.; Iwata, M.; Miyamoto, T.; Terashige, T.; Iwano, K.; Takaishi, S.; Takamura, M.; Kumagai, S.; Yamashita, M.; Takahashi, R.; Wakabayashi, Y.; Okamoto, H.

    2014-08-01

    Ultrafast photoinduced transitions of a one-dimensional Mott insulator into two distinct electronic phases, metal and charge-density-wave (CDW) state, were achieved in a bromine-bridged Pd-chain compound [Pd(en)2Br](C5-Y)2H2O (en =ethylenediamine and C5-Y=dialkylsulfosuccinate), by selecting the photon energy of a femtosecond excitation pulse. For the resonant excitation of the Mott-gap transition, excitonic states are generated and converted to one-dimensional CDW domains. For the higher-energy excitation, free electron and hole carriers are produced, giving rise to a transition of the Mott insulator to a metal. Such selectivity in photoconversions by the choice of initial photoexcited states opens a new possibility for the developments of advanced optical switching and memory functions.

  14. Vacuum expectation values of the current density and energy-momentum tensor for a charged scalar field in curved spacetime with toroidally compactified spatial dimensions

    NASA Astrophysics Data System (ADS)

    Saharian, Aram; Kotanjyan, Anna; Sargsyan, Hayk; Simonyan, David

    2016-07-01

    The models with compact spatial dimensions appear in a number of fundamental physical theories. In particular, the idea of compactified dimensions has been extensively used in supergravity and superstring theories. In quantum field theory, the modification of the vacuum fluctuations spectrum by the periodicity conditions imposed on the field operator along compact dimensions leads to a number of interesting physical effects. A well known example of this kind, demonstrating the close relation between quantum phenomena and global geometry, is the topological Casimir effect. In models with extra compact dimensions, the Casimir energy creates a nontrivial potential for the compactification radius. This can serve as a stabilization mechanism for moduli fields and for the effective gauge couplings. The Casimir effect has also been considered as a possible origin for the dark energy in Kaluza-Klein-type and braneworld models. In the resent presentation we investigate the effects of the gravity and topology on the local properties of the quantum vacuum for a charged scalar field in the presence of a classical gauge field. Vacuum expectation value of the energy-momentum tensor and current density are investigated for a charged scalar field in dS spacetime with toroidally compact spatial dimensions in the presence of a classical constant gauge field. Due to the nontrivial topology, the latter gives rise to Aharonov-Bohm-like effect on the vacuum characteristics. The vacuum current density, energy density and stresses are even periodic functions of the magnetic flux enclosed by compact dimensions. For small values of the comoving lengths of compact dimensions, compared with the dS curvature radius, the effects of gravity on the topological contributions are small and the expectation values are expressed in terms of the corresponding quantities in the Minkowski bulk by the standard conformal relation. For large values of the comoving lengths, depending on the field mass, two

  15. Photoemission study of the electronic structure and charge density waves of Na2Ti2Sb2O

    NASA Astrophysics Data System (ADS)

    Tan, S. Y.; Jiang, J.; Ye, Z. R.; Niu, X. H.; Song, Y.; Zhang, C. L.; Dai, P. C.; Xie, B. P.; Lai, X. C.; Feng, D. L.

    2015-04-01

    The electronic structure of Na2Ti2Sb2O single crystal is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The obtained band structure and Fermi surface agree well with the band structure calculation of Na2Ti2Sb2O in the non-magnetic state, which indicates that there is no magnetic order in Na2Ti2Sb2O and the electronic correlation is weak. Polarization dependent ARPES results suggest the multi-band and multi-orbital nature of Na2Ti2Sb2O. Photon energy dependent ARPES results suggest that the electronic structure of Na2Ti2Sb2O is rather two-dimensional. Moreover, we find a density wave energy gap forms below the transition temperature and reaches 65 meV at 7 K, indicating that Na2Ti2Sb2O is likely a weakly correlated CDW material in the strong electron-phonon interaction regime.

  16. Nature of the empty states and signature of the charge density wave instability and upper Peierls transition of TTF-TCNQ by temperature-dependent NEXAFS spectroscopy

    NASA Astrophysics Data System (ADS)

    Chernenkaya, Alisa; Medjanik, Katerina; Nagel, Peter; Merz, Michael; Schuppler, Stefan; Canadell, Enric; Pouget, Jean-Paul; Schönhense, Gerd

    2015-01-01

    The electronic structure of TTF-TCNQ was studied by near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in order to detect a spectroscopic signature of the phase transitions, especially that occurring at 54 K, which is related to a Peierls gap opening on the TCNQ stacks. All unoccupied TCNQ orbitals predicted by first-principles calculations and, in particular the pair σ ∗( π( a g , b 3 u )), located in the cyano groups, are clearly resolved in our experimental data. The latter orbital was observed for the first time in our NEXAFS spectra. The temperature dependence of NEXAFS peak intensities gives evidence of a subtle modification of the electronic structure when the charge density wave (CDW) fluctuations develop as the Peierls transition of the TCNQ stacks is approached from higher temperatures. These changes are explained on the basis of the charge transfer, the shape of the lower empty TCNQ molecular orbitals and the deformation of TCNQ during the pre-transitional CDW fluctuations. Finally the data suggest that the internal stack deformation consisting in a substantial out of plane displacement of the central ring with respect to the cyano-groups allows to gain C α -C α bonding energy which helps the stabilization of the Peierls transition on the TCNQ stack.

  17. Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

    SciTech Connect

    Cox, Stephen J.; Michaelides, Angelos; Towler, Michael D.; Alfè, Dario

    2014-05-07

    High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used exchange-correlation functionals and all-atom point charge force fields is evaluated. Our results show that none of the exchange-correlation functionals tested are sufficient to describe both the energetics and the structure of methane hydrate accurately, while the point charge force fields perform badly in their description of the cohesive energy but fair well for the dissociation energetics. By comparing to ice I{sub h}, we show that a good prediction of the volume and cohesive energies for the hydrate relies primarily on an accurate description of the hydrogen bonded water framework, but that to correctly predict stability of the hydrate with respect to dissociation to ice I{sub h} and methane gas, accuracy in the water-methane interaction is also required. Our results highlight the difficulty that density functional theory faces in describing both the hydrogen bonded water framework and the dispersion bound methane.

  18. Measurement of the forward charged-particle pseudorapidity density in pp collisions at √s = 7 TeV with the TOTEM experiment

    NASA Astrophysics Data System (ADS)

    The TOTEM Collaboration; Antchev, G.; Aspell, P.; Atanassov, I.; Avati, V.; Baechler, J.; Berardi, V.; Berretti, M.; Bossini, E.; Bozzo, M.; Brogi, P.; Brücken, E.; Buzzo, A.; Cafagna, F. S.; Calicchio, M.; Catanesi, M. G.; Covault, C.; Csanád, M.; Csörgő, T.; Deile, M.; Eggert, K.; Eremin, V.; Ferretti, R.; Ferro, F.; Fiergolski, A.; Garcia, F.; Giani, S.; Greco, V.; Grzanka, L.; Heino, J.; Hilden, T.; Intonti, M. R.; Kašpar, J.; Kopal, J.; Kundrát, V.; Kurvinen, K.; Lami, S.; Latino, G.; Lauhakangas, R.; Leszko, T.; Lippmaa, E.; Lokajíček, M.; Lo Vetere, M.; Rodríguez, F. Lucas; Macrí, M.; Magaletti, L.; Mäki, T.; Mercadante, A.; Minafra, N.; Minutoli, S.; Nemes, F.; Niewiadomski, H.; Oliveri, E.; Oljemark, F.; Orava, R.; Oriunno, M.; Österberg, K.; Palazzi, P.; Procházka, J.; Quinto, M.; Radermacher, E.; Radicioni, E.; Ravotti, F.; Robutti, E.; Ropelewski, L.; Ruggiero, G.; Saarikko, H.; Santroni, A.; Scribano, A.; Snoeys, W.; Sziklai, J.; Taylor, C.; Turini, N.; Vacek, V.; Vitek, M.; Welti, J.; Whitmore, J.

    2012-05-01

    The TOTEM experiment has measured the charged-particle pseudorapidity density dNch/dη in pp collisions at \\sqrt{s} = 7\\,TeV for 5.3<|η|<6.4 in events with at least one charged particle with transverse momentum above 40 MeV/c in this pseudorapidity range. This extends the analogous measurement performed by the other LHC experiments to the previously unexplored forward η region. The measurement refers to more than 99% of non-diffractive processes and to single and double diffractive processes with diffractive masses above ~3.4 GeV/c2, corresponding to about 95% of the total inelastic cross-section. The dNch/dη has been found to decrease with |η|, from 3.84 ± 0.01(stat) ± 0.37(syst) at |η|=5.375 to 2.38±0.01(stat)±0.21(syst) at |η|=6.375. Several MC generators have been compared to data; none of them has been found to fully describe the measurement.

  19. Inverse Thio Effects in the Hepatitis Delta Virus Ribozyme Reveal that the Reaction Pathway Is Controlled by Metal Ion Charge Density

    PubMed Central

    2015-01-01

    The hepatitis delta virus (HDV) ribozyme self-cleaves in the presence of a wide range of monovalent and divalent ions. Prior theoretical studies provided evidence that self-cleavage proceeds via a concerted or stepwise pathway, with the outcome dictated by the valency of the metal ion. In the present study, we measure stereospecific thio effects at the nonbridging oxygens of the scissile phosphate under a wide range of experimental conditions, including varying concentrations of diverse monovalent and divalent ions, and combine these with quantum mechanical/molecular mechanical (QM/MM) free energy simulations on the stereospecific thio substrates. The RP substrate gives large normal thio effects in the presence of all monovalent ions. The SP substrate also gives normal or no thio effects, but only for smaller monovalent and divalent cations, such as Li+, Mg2+, Ca2+, and Sr2+; in contrast, sizable inverse thio effects are found for larger monovalent and divalent cations, including Na+, K+, NH4+, and Ba2+. Proton inventories are found to be unity in the presence of the larger monovalent and divalent ions, but two in the presence of Mg2+. Additionally, rate–pH profiles are inverted for the low charge density ions, and only imidazole plus ammonium ions rescue an inactive C75Δ variant in the absence of Mg2+. Results from the thio effect experiments, rate–pH profiles, proton inventories, and ammonium/imidazole rescue experiments, combined with QM/MM free energy simulations, support a change in the mechanism of HDV ribozyme self-cleavage from concerted and metal ion-stabilized to stepwise and proton transfer-stabilized as the charge density of the metal ion decreases. PMID:25799319

  20. Atomic and electronic structures of neutral and charged Pbn clusters (n=2-15): Theoretical investigation based on density functional theory

    NASA Astrophysics Data System (ADS)

    Rajesh, Chinagandham; Majumder, Chiranjib

    2007-06-01

    The geometric and electronic structures of the Pbn+ clusters (n=2-15) have been investigated and compared with neutral clusters. The search for several low-lying isomers was carried out under the framework of the density functional theory formalism using the generalized gradient approximation for the exchange correlation energy. The wave functions were expanded using a plane wave basis set and the electron-ion interactions have been described by the projector augmented wave method. The ground state geometries of the singly positively charged Pbn+ clusters showed compact growth pattern as those observed for neutrals with small local distortions. Based on the total energy of the lowest energy isomers, a systematic analysis was carried out to obtain the physicochemical properties, viz., binding energy, second order difference in energy, and fragmentation behavior. It is found that n =4, 7, 10, and 13 clusters are more stable than their neighbors, reflecting good agreement with experimental observation. The chemical stability of these clusters was analyzed by evaluating their energy gap between the highest occupied and lowest unoccupied molecular orbitals and adiabatic ionization potentials. The results revealed that, although Pb13 showed higher stability from the total energy analysis, its energy gap and ionization potential do not follow the trend. Albeit of higher stability in terms of binding energy, the lower ionization potential of Pb13 is interesting which has been explained based on its electronic structure through the density of states and electron shell filling model of spherical clusters.

  1. Charge density of the biologically active molecule (2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid.

    PubMed

    Wang, Ai; Ashurov, Jamshid; Ibragimov, Aziz; Wang, Ruimin; Mouhib, Halima; Mukhamedov, Nasir; Englert, Ulli

    2016-02-01

    (2-Oxo-1,3-benzoxazol-3(2H)-yl)acetic acid is a member of a biologically active class of compounds. Its molecular structure in the crystal has been determined by X-ray diffraction, and its gas phase structure was obtained by quantum chemical calculations at the B3LYP/6-311++G(d,p) level of theory. In order to understand the dynamics of the molecule, two presumably soft degrees of freedom associated with the relative orientation of the planar benzoxazolone system and its substituent at the N atom were varied systematically. Five conformers have been identified as local minima on the resulting two-dimensional potential energy surface within an energy window of 27 kJ mol(-1). The energetically most favourable minimum closely matches the conformation observed in the crystal. Based on high-resolution diffraction data collected at low temperature, the experimental electron density of the compound was determined. Comparison with the electron density established by theory for the isolated molecule allowed the effect of intermolecular interactions to be addressed, in particular a moderately strong O-H...O hydrogen bond with a donor...acceptor distance of 2.6177 (9) Å: the oxygen acceptor is clearly polarized in the extended solid. The hydrogen bond connects consecutive molecules to chains, and the pronounced charge separation leads to stacking between neighburs with antiparallel dipole moments perpendicular to the chain direction. PMID:26830806

  2. Charge-density-wave partial gap opening in quasi-2D KMo 6O 17 purple bronze studied by angle resolved photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Valbuena, M. A.; Avila, J.; Pantin, V.; Drouard, S.; Guyot, H.; Asensio, M. C.

    2006-05-01

    Low dimensional (LD) metallic oxides have been a subject of continuous interest in the last two decades, mainly due to the electronic instabilities that they present at low temperatures. In particular, charge density waves (CDW) instabilities associated with a strong electron-phonon interaction have been found in Molybdenum metallic oxides such as KMo 6O 17 purple bronze. We report an angle resolved photoemission (ARPES) study from room temperature (RT) to T ˜40 K well below the Peierls transition temperature for this material, with CDW transition temperature TCDW ˜120 K. We have focused on photoemission spectra along ΓM high symmetry direction as well as photoemission measurements were taken as a function of temperature at one representative kF point in the Brillouin zone in order to look for the characteristic gap opening after the phase transition. We found out a pseudogap opening and a decrease in the density of states near the Fermi energy, EF, consistent with the partial removal of the nested portions of the Fermi surface (FS) at temperature below the CDW transition. In order to elucidate possible Fermi liquid (FL) or non-Fermi liquid (NFL) behaviour we have compared the ARPES data with that one reported on quasi-1D K 0.3MoO 3 blue bronze.

  3. The mechanism of charge density wave in Pt-based layered superconductors: SrPt2As2 and LaPt2Si2

    PubMed Central

    Kim, Sooran; Kim, Kyoo; Min, B. I.

    2015-01-01

    The intriguing coexistence of the charge density wave (CDW) and superconductivity in SrPt2As2 and LaPt2Si2 has been investigated based on the ab initio density functional theory band structure and phonon calculations. We have found that the CDW instabilities for both cases arise from the q-dependent electron-phonon coupling with quasi-nesting feature of the Fermi surface. The band structure obtained by the band-unfolding technique reveals the sizable q-dependent electron-phonon coupling responsible for the CDW instability. The local split distortions of Pt atoms in the [As-Pt-As] layers play an essential role in driving the five-fold supercell CDW instability as well as the phonon softening instability in SrPt2As2. By contrast, the CDW and phonon softening instabilities in LaPt2Si2 occur without split distortions of Pt atoms. The phonon calculations suggest that the CDW and the superconductivity coexist in [X-Pt-X] layers (X = As or Si) for both cases. PMID:26449877

  4. The microscopic structure of charge density waves in underdoped YBa2Cu3O6.54 revealed by x-ray diffraction

    DOE PAGESBeta

    E. M. Forgan; Huecker, M.; Blackburn, E.; Holmes, A. T.; Briffa, A. K. R.; Chang, J.; Bouchenoire, L.; Brown, S. D.; Liang, Ruixing; Bonn, D.; et al

    2015-12-09

    Charge density wave (CDW) order appears throughout the underdoped high-temperature cuprate superconductors, but the underlying symmetry breaking and the origin of the CDW remain unclear. We use X-ray diffraction to determine the microscopic structure of the CDWs in an archetypical cuprate YBa2Cu3O6.54 at its superconducting transition temperature ~60 K. We find that the CDWs in this material break the mirror symmetry of the CuO2 bilayers. The ionic displacements in the CDWs have two components, which are perpendicular and parallel to the CuO2 planes, and are out of phase with each other. The planar oxygen atoms have the largest displacements, perpendicularmore » to the CuO2 planes. Our results allow many electronic properties of the underdoped cuprates to be understood. For example, the CDWs will lead to local variations in the electronic structure, giving an explicit explanation of density-wave states with broken symmetry observed in scanning tunnelling microscopy and soft X-ray measurements.« less

  5. The mechanism of charge density wave in Pt-based layered superconductors: SrPt2As2 and LaPt2Si2.

    PubMed

    Kim, Sooran; Kim, Kyoo; Min, B I

    2015-01-01

    The intriguing coexistence of the charge density wave (CDW) and superconductivity in SrPt2As2 and LaPt2Si2 has been investigated based on the ab initio density functional theory band structure and phonon calculations. We have found that the CDW instabilities for both cases arise from the q-dependent electron-phonon coupling with quasi-nesting feature of the Fermi surface. The band structure obtained by the band-unfolding technique reveals the sizable q-dependent electron-phonon coupling responsible for the CDW instability. The local split distortions of Pt atoms in the [As-Pt-As] layers play an essential role in driving the five-fold supercell CDW instability as well as the phonon softening instability in SrPt2As2. By contrast, the CDW and phonon softening instabilities in LaPt2Si2 occur without split distortions of Pt atoms. The phonon calculations suggest that the CDW and the superconductivity coexist in [X-Pt-X] layers (X = As or Si) for both cases. PMID:26449877

  6. Scanning tunneling microscopy of the charge density wave in 1 T -TiSe2 in the presence of single atom defects

    NASA Astrophysics Data System (ADS)

    Novello, A. M.; Hildebrand, B.; Scarfato, A.; Didiot, C.; Monney, G.; Ubaldini, A.; Berger, H.; Bowler, D. R.; Aebi, P.; Renner, Ch.

    2015-08-01

    We present a detailed low-temperature scanning tunneling microscopy (STM) study of the commensurate charge density wave (CDW) in 1 T -TiSe2 in the presence of single atom defects. We find no significant modification of the CDW lattice in single crystals with native defect concentrations where some bulk probes already measure substantial reductions in the CDW phase transition signature. A systematic analysis of STM micrographs combined with density functional theory modeling of atomic defect patterns indicate that the observed CDW modulation lies in the Se surface layer. The defect patterns clearly show there are no 2 H -polytype inclusions in the CDW phase, as previously found at room temperature [A. N. Titov et al., Phys. Solid State 53, 1073 (2011), 10.1134/S1063783411050313]. They further provide an alternative explanation for the chiral Friedel oscillations recently reported in this compound [J. Ishioka et al., Phys. Rev. B 84, 245125 (2011), 10.1103/PhysRevB.84.245125].

  7. The microscopic structure of charge density waves in underdoped YBa2Cu3O6.54 revealed by X-ray diffraction

    PubMed Central

    Forgan, E. M.; Blackburn, E.; Holmes, A. T.; Briffa, A. K. R.; Chang, J.; Bouchenoire, L.; Brown, S. D.; Liang, Ruixing; Bonn, D.; Hardy, W. N.; Christensen, N. B.; Zimmermann, M. V.; Hücker, M.; Hayden, S. M.

    2015-01-01

    Charge density wave (CDW) order appears throughout the underdoped high-temperature cuprate superconductors, but the underlying symmetry breaking and the origin of the CDW remain unclear. We use X-ray diffraction to determine the microscopic structure of the CDWs in an archetypical cuprate YBa2Cu3O6.54 at its superconducting transition temperature ∼60 K. We find that the CDWs in this material break the mirror symmetry of the CuO2 bilayers. The ionic displacements in the CDWs have two components, which are perpendicular and parallel to the CuO2 planes, and are out of phase with each other. The planar oxygen atoms have the largest displacements, perpendicular to the CuO2 planes. Our results allow many electronic properties of the underdoped cuprates to be understood. For instance, the CDWs will lead to local variations in the electronic structure, giving an explicit explanation of density-wave states with broken symmetry observed in scanning tunnelling microscopy and soft X-ray measurements. PMID:26648114

  8. Polyelectrolytes with high charge density

    NASA Technical Reports Server (NTRS)

    Rembaum, A.; Yen, S. P. S.

    1974-01-01

    Polymers can be used as flocculants to clarify residential and industrial water supplies and as bactericidal and fungicidal agents. They can be used in preparation of electroconductive photocopy papers, to improve living cell adhesion to glass or plastic, and as anticancer agents.

  9. ARPES study of the evolution of band structure and charge density wave properties in RTe3 ( R=Y , La, Ce, Sm, Gd, Tb, and Dy)

    SciTech Connect

    Hussain, Zahid; Brouet, Veronique; Yang, Wanli; Zhou, Xingjiang; Hussain, Zahid; Moore, R.G.; He, R.; Lu, D. H.; Shen, Z.X.; Laverock, J.; Dugdale, S.B.; Ru, N.; Fisher, R.

    2008-01-16

    We present a detailed angle-resolved photoemission spectroscopy (ARPES) investigation of the RTe3 family, which sets this system as an ideal"textbook" example for the formation of a nesting driven charge density wave (CDW). This family indeed exhibits the full range of phenomena that can be associated to CDWinstabilities, from the opening of large gaps on the best nested parts of Fermi surface (up to 0.4 eV), to the existence of residual metallic pockets. ARPES is the best suited technique to characterize these features, thanks to its unique ability to resolve the electronic structure in k space. An additional advantage of RTe3 is that theband structure can be very accurately described by a simple two dimensional tight-binding (TB) model, which allows one to understand and easily reproduce many characteristics of the CDW. In this paper, we first establish the main features of the electronic structure by comparing our ARPES measurements with the linear muffin-tinorbital band calculations. We use this to define the validity and limits of the TB model. We then present a complete description of the CDW properties and of their strong evolution as a function of R. Using simple models, we are able to reproduce perfectly the evolution of gaps in k space, the evolution of the CDW wave vector with R, and the shape of the residual metallic pockets. Finally, we give an estimation of the CDWinteraction parameters and find that the change in the electronic density of states n (EF), due to lattice expansion when different R ions are inserted, has the correct order of magnitude to explain the evolution of the CDW properties.

  10. Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations

    NASA Astrophysics Data System (ADS)

    Gritsenko, Oleg; Baerends, Evert Jan

    2004-07-01

    Time-dependent density functional theory (TDDFT) calculations of charge-transfer excitation energies ωCT are significantly in error when the adiabatic local density approximation (ALDA) is employed for the exchange-correlation kernel fxc. We relate the error to the physical meaning of the orbital energy of the Kohn-Sham lowest unoccupied molecular orbital (LUMO). The LUMO orbital energy in Kohn-Sham DFT—in contrast to the Hartree-Fock model—approximates an excited electron, which is correct for excitations in compact molecules. In CT transitions the energy of the LUMO of the acceptor molecule should instead describe an added electron, i.e., approximate the electron affinity. To obtain a contribution that compensates for the difference, a specific divergence of fxc is required in rigorous TDDFT, and a suitable asymptotically correct form of the kernel fxcasymp is proposed. The importance of the asymptotic correction of fxc is demonstrated with the calculation of ωCT(R) for the prototype diatomic system HeBe at various separations R(He-Be). The TDDFT-ALDA curve ωCT(R) roughly resembles the benchmark ab initio curve ωCTCISD(R) of a configuration interaction calculation with single and double excitations in the region R=1-1.5 Å, where a sizable He-Be interaction exists, but exhibits the wrong behavior ωCT(R)≪ωCTCISD(R) at large R. The TDDFT curve obtained with fxcasymp however approaches ωCTCISD(R) closely in the region R=3-10 Å. Then, the adequate rigorous TDDFT approach should interpolate between the LDA/GGA ALDA xc kernel for excitations in compact systems and fxcasymp for weakly interacting fragments and suitable interpolation expressions are considered.

  11. Angle-resolved photoemission study of the evolution of band structure and charge density wave properties in RTe3 (R= Y, La, Ce, Sm, Gd, Tb and Dy)

    SciTech Connect

    Brouet, V.; Yang, W.L.; Zhou, X.J.; Hussain, Z.; Moore, R.G.; He, R.; Lu, D.H.; Shen, Z.X.; Laverock, J.; Dugdale, S.; Ru, N.; Fisher, I.R.

    2010-02-15

    We present a detailed ARPES investigation of the RTe{sub 3} family, which sets this system as an ideal 'textbook' example for the formation of a nesting driven Charge Density Wave (CDW). This family indeed exhibits the full range of phenomena that can be associated to CDW instabilities, from the opening of large gaps on the best nested parts of Fermi Surface (FS) (up to 0.4eV), to the existence of residual metallic pockets. ARPES is the best suited technique to characterize these features, thanks to its unique ability to resolve the electronic structure in k-space. An additional advantage of RTe{sub 3} is that the band structure can be very accurately described by a simple 2D tight-binding (TB) model, which allows one to understand and easily reproduce many characteristics of the CDW. In this paper, we first establish the main features of the electronic structure, by comparing our ARPES measurements with Linear Muffin-Tin Orbital band calculations. We use this to define the validity and limits of the TB model. We then present a complete description of the CDW properties and, for the first time, of their strong evolution as a function of R. Using simple models, we are able to reproduce perfectly the evolution of gaps in k-space, the evolution of the CDW wave vector with R and the shape of the residual metallic pockets. Finally, we give an estimation of the CDW interaction parameters and find that the change in the electronic density of states n(Ef), due to lattice expansion when different R ions are inserted, has the correct order of magnitude to explain the evolution of the CDW properties.

  12. Pressure dependence of the charge-density-wave and superconducting states in GdTe3, TbTe3, and DyTe3

    DOE PAGESBeta

    Zocco, D. A.; Hamlin, J. J.; Grube, K.; Chu, J. -H.; Kuo, H. -H.; Fisher, I. R.; Maple, M. B.

    2015-05-14

    Here, we present electrical resistivity and ac-susceptibility measurements of GdTe3, TbTe3 and DyTe3 performed under pressure. An upper charge-density-wave (CDW) is suppressed at a rate of dTCW,1/dP~ –85K/GPa. For TbTe3 and DyTe3, a second CDW below TCDW,2 increases with pressure until it reaches the TCDW,1(P) line. For GdTe3, the lower CDW emerges as pressure is increased above ~1GPa. As these two CDW states are suppressed with pressure, superconductivity (SC) appears in the three compounds at lower temperatures. Ac-susceptibility experiments performed on TbTe3 provide compelling evidence for bulk SC in the low-pressure region of the phase diagram. We provide measurements ofmore » superconducting critical fields and discuss the origin of a high-pressure superconducting phase occurring above 5 GPa.« less

  13. Suppression of a Charge Density Wave in ([SnSe]1.15)1(VSe2)1 Ferecrystals Via Isoelectronic Doping with Ta

    NASA Astrophysics Data System (ADS)

    Westover, Richard D.; Mitchson, Gavin; Hite, Omar K.; Hill, Krista; Johnson, David C.

    2016-06-01

    The charge density wave (CDW) transition in (SnSe)1.15VSe2 ferecrystals was investigated through the systematic addition of isoelectronic Ta dopants. (SnSe)1.15 (V1-x Ta x )Se2 ferecrystals with alloyed V1-x Ta x Se2 layers, where x = 0, 0.04, 0.06, 0.07, and 0.09, were prepared from amorphous precursors using the modulated elemental reactants (MER) method. Structural analysis of the ferecrystals, via x-ray diffraction, shows systematic changes in lattice parameters with increasing Ta content consistent with the formation of alloyed V1-x Ta x Se2 layers. Temperature-dependent electrical resistivity and Hall coefficient measurements of the prepared ferecrystals reveal that both the magnitude and onset temperature of the CDW transition are decreased with the addition of Ta, indicating that the ferecrystal CDW transition, although notably stable␣to volume defects produced by non-stoichiometric films, is more susceptible to destabilization with the addition of isoelectronic dopants.

  14. Coexistence of multiple charge-density waves and superconductivity in SrPt2As2 revealed by 75As-NMR /NQR and 195Pt-NMR

    NASA Astrophysics Data System (ADS)

    Kawasaki, Shinji; Tani, Yoshihiko; Mabuchi, Tomosuke; Kudo, Kazutaka; Nishikubo, Yoshihiro; Mitsuoka, Daisuke; Nohara, Minoru; Zheng, Guo-qing

    2015-02-01

    The relationship between charge-density wave (CDW) orders and superconductivity in arsenide superconductor SrPt2As2 with Tc=5.2 K which crystallizes in the CaBe2Ge2 -type structure was studied by 75As nuclear magnetic resonance (NMR) measurements up to 520 K, and 75As nuclear quadrupole resonance (NQR) and 195Pt-NMR measurements down to 1.5 K. At high temperature, 75As-NMR spectrum and nuclear-spin-relaxation rate (1 /T1) have revealed two distinct CDW orders, one realized in the As-Pt-As layer below TCDWAs (1 )=410 K and the other in the Pt-As-Pt layer below TCDWAs (2 )=255 K . The 1 /T1 measured by 75As-NQR shows a clear Hebel-Slichter peak just below Tc and decreases exponentially well below Tc. Concomitantly, 195Pt Knight shift decreases below Tc. Our results indicate that superconductivity in SrPt2As2 is in the spin-singlet state with an s -wave gap and is robust under the two distinct CDW orders in different layers.

  15. Tuning the charge density wave and superconductivity in 6R-TaS{sub 2−x}Se{sub x}

    SciTech Connect

    Liu, Y.; Lu, W. J. E-mail: ypsun@issp.ac.cn; Li, L. J.; Song, W. H.; Ang, R.; Zhu, X. D.; Ling, L. S.; Liu, X. Z.; Sun, Y. P. E-mail: ypsun@issp.ac.cn

    2015-04-28

    The transition-metal dichalcogenides provided a good platform for the investigation of superconductivity and charge-density-wave (CDW) order. A series of high quality 6R-TaS{sub 2−x}Se{sub x} (0 ≤ x ≤ 1.6) single crystals were fabricated by the chemical-vapor-transport method and systematically investigated. The CDW becomes more stable with more S being replaced by Se, which causes expansion of the lattice, and produces a negative chemical pressure in the system. The x dependence of the onset of superconductivity (T{sub c}{sup onset}) shows a dome-like shape with a maximum of T{sub c}{sup onset }= 2.7 K at x = 0.8. The magnetic susceptibility (4πχ) of x = 0.8 under the hydrostatic pressure P = 1.0 GPa was also measured, which showed a small increase of T{sub c} and superconducting volume fraction. A pronounced peak effect was observed in the isothermal hysteresis with magnetic field (H) parallel to c-axis, which may arise from the quenching inhomogeneity and/or the stacking disorder. Finally, the evolution of the electronic states tuned by Se-doping was summarized in the phase diagram.

  16. Coexistence of superconductivity and commensurate charge density wave in 4H{sub b}-TaS{sub 2−x}Se{sub x} single crystals

    SciTech Connect

    Liu, Y.; Li, L. J.; Lu, W. J. E-mail: ypsun@issp.ac.cn; Ang, R.; Liu, X. Z.; Sun, Y. P. E-mail: ypsun@issp.ac.cn

    2014-01-28

    The transition-metal dichalcogenides, a family of graphene-like two-dimensional (2D) materials, exhibit exciting properties for potential applications and fundamental researches. We successfully fabricated a new series of 4H{sub b}-TaS{sub 2−x}Se{sub x} (0 ≤ x ≤ 1.5) single crystals by chemical vapor transport technique. This is the first time to demonstrate the coexistence of superconductivity and commensurate charge density wave (CCDW) in 4H{sub b}-TaS{sub 2−x}Se{sub x} (0 ≤ x ≤ 1.5). The evolution of the electronic states tuned by Se-doping are also exhibited in the phase diagram. Taking into account the special crystal structure of 4H{sub b}-TaS{sub 2−x}Se{sub x} (0 ≤ x ≤ 1.5), we draw a conclusion that the H- and T-layers play a crucial role to dominate the state of superconductivity and CCDW, respectively.

  17. Electronic structure of charge-density-wave state in quasi-2D KMo6O17 purple bronze characterized by angle resolved photoemission spectroscopy

    NASA Astrophysics Data System (ADS)

    Valbuena, M. A.; Avila, J.; Drouard, S.; Guyot, H.; Asensio, M. C.

    2006-01-01

    We report on an angle-resolved-photoemission spectroscopy (ARPES) investigation of layered quasi-two dimensional (2D) Molybdenum purple bronze KMo6O17 in order to study and characterizes the transition to a charge-density-wave (CDW) state. We have performed photoemission temperature dependent measurements cooling down from room temperature (RT) to 32 K, well below the Peierls transition for this material, with CDW transition temperature Tc =110 K. The spectra have been taken at a selected kF point of the Fermi surface (FS) that satisfies the nesting condition of the FS, looking for the characteristic pseudo-gap opening in this kind of materials. The pseudogap has been estimated and it result to be in agreement with our previous works. The shift to lower binding energy of crossing Fermi level ARPES feature have been also confirmed and studied as a function of temperature, showing a rough like BCS behaviour. Finally we have also focused on ARPES measurements along ΓM¯ high symmetry direction for both room and low temperature states finding some insight for ‘shadow’ or back folded bands indicating the new periodicity of real lattice after the CDW lattice distortion.

  18. The 7 × 1 Fermi Surface Reconstruction in a Two-dimensional f -electron Charge Density Wave System: PrTe3

    PubMed Central

    Lee, Eunsook; Kim, D. H.; Kim, Hyun Woo; Denlinger, J. D.; Kim, Heejung; Kim, Junwon; Kim, Kyoo; Min, B. I.; Min, B. H.; Kwon, Y. S.; Kang, J.-S.

    2016-01-01

    The electronic structure of a charge density wave (CDW) system PrTe3 and its modulated structure in the CDW phase have been investigated by employing ARPES, XAS, Pr 4 f RPES, and first-principles band structure calculation. Pr ions are found to be nearly trivalent, supporting the CDW instability in the metallic Te sheets through partial filling. Finite Pr 4 f spectral weight is observed near the Fermi level, suggesting the non-negligible Pr 4 f contribution to the CDW formation through the Pr 4 f -Te 5p hybridization. The two-fold symmetric features in the measured Fermi surface (FS) of PrTe3 are explained by the calculated FS for the assumed 7 × 1 CDW supercell formation in Te sheets. The shadow bands and the corresponding very weak FSs are observed, which originate from both the band folding due to the 3D interaction of Te sheets with neighboring Pr-Te layers and that due to the CDW-induced FS reconstruction. The straight vertical FSs are observed along kz, demonstrating the nearly 2D character for the near-EF states. The observed linear dichroism reveals the in-plane orbital character of the near-EF Te 5p states. PMID:27453329

  19. Fermi surface reconstruction and quantum oscillations in underdoped YBa2Cu3O7 -x modeled in a single bilayer with mirror symmetry broken by charge density waves

    NASA Astrophysics Data System (ADS)

    Briffa, A. K. R.; Blackburn, E.; Hayden, S. M.; Yelland, E. A.; Long, M. W.; Forgan, E. M.

    2016-03-01

    Hole-doped high-temperature cuprate superconductors below optimum doping have electronlike Fermi surfaces occupying a small fraction of the Brillouin zone. There is strong evidence that this is linked to charge density wave (CDW) order, which reconstructs the large holelike Fermi surfaces predicted by band structure calculations. Recent experiments have revealed the structure of the two CDW components in the benchmark bilayer material YBa2Cu3O7 -x in high field where quantum oscillation (QO) measurements are performed. We have combined these results with a tight-binding description of the bands in a single bilayer to give a minimal model revealing the essential physics of the situation. Here we show that this approach, combined with the effects of spin-orbit interactions and the pseudogap, gives a good qualitative description of the multiple frequencies seen in the QO observations in this material. Magnetic breakdown through weak CDW splitting of the bands will lead to a field dependence of the QO spectrum and to the observed fourfold symmetry of the results in tilted fields.

  20. First Proton-Proton Collisions at the LHC as Observed with the ALICE Detector: Measurement of the Charged Particle Pseudorapidity Density at s = 900 GeV

    SciTech Connect

    Aamodt, K.; Awes, Terry C; Enokizono, Akitomo; Read Jr, Kenneth F; Silvermyr, David O; Collaboration, The ALICE

    2010-01-01

    On 23rd November 2009, during the early commissioning of the CERN Large Hadron Collider (LHC), two counter-rotating proton bunches were circulated for the first time concurrently in the machine, at the LHC injection energy of 450 GeV per beam. Although the proton intensity was very low, with only one pilot bunch per beam, and no systematic attempt was made to optimize the collision optics, all LHC experiments reported a number of collision candidates. In the ALICE experiment, the collision region was centred very well in both the longitudinal and transverse directions and 284 events were recorded in coincidence with the two passing proton bunches. The events were immediately reconstructed and analyzed both online and offline. We have used these events to measure the pseudorapidity density of charged primary particles in the central region. In the range |{eta}|<0.5, we obtain dN{sub ch}/d{eta} = 3.10 {+-} 0.13(stat.) {+-} 0.22(syst.) for all inelastic interactions, and dN{sub ch}/d{eta} = 3.51 {+-} 0.15(stat.) {+-} 0.25(syst.) for non-single diffractive interactions. These results are consistent with previous measurements in proton-antiproton interactions at the same centre-of-mass energy at the CERN Sp {bar p} S collider. They also illustrate the excellent functioning and rapid progress of the LHC accelerator, and of both the hardware and software of the ALICE experiment, in this early start-up phase.