Impurity bubbles in a BEC

NASA Astrophysics Data System (ADS)

Timmermans, Eddy; Blinova, Alina; Boshier, Malcolm

2013-05-01

Polarons (particles that interact with the self-consistent deformation of the host medium that contains them) self-localize when strongly coupled. Dilute Bose-Einstein condensates (BECs) doped with neutral distinguishable atoms (impurities) and armed with a Feshbach-tuned impurity-boson interaction provide a unique laboratory to study self-localized polarons. In nature, self-localized polarons come in two flavors that exhibit qualitatively different behavior: In lattice systems, the deformation is slight and the particle is accompanied by a cloud of collective excitations as in the case of the Landau-Pekar polarons of electrons in a dielectric lattice. In natural fluids and gases, the strongly coupled particle radically alters the medium, e.g. by expelling the host medium as in the case of the electron bubbles in superfluid helium. We show that BEC-impurities can self-localize in a bubble, as well as in a Landau-Pekar polaron state. The BEC-impurity system is fully characterized by only two dimensionless coupling constants. In the corresponding phase diagram the bubble and Landau-Pekar polaron limits correspond to large islands separated by a cross-over region. The same BEC-impurity species can be adiabatically Feshbach steered from the Landau-Pekar to the bubble regime. This work was funded by the Los Alamos LDRD program.

Strong-coupling Bose polarons out of equilibrium: Dynamical renormalization-group approach

NASA Astrophysics Data System (ADS)

Grusdt, Fabian; Seetharam, Kushal; Shchadilova, Yulia; Demler, Eugene

2018-03-01

When a mobile impurity interacts with a surrounding bath of bosons, it forms a polaron. Numerous methods have been developed to calculate how the energy and the effective mass of the polaron are renormalized by the medium for equilibrium situations. Here, we address the much less studied nonequilibrium regime and investigate how polarons form dynamically in time. To this end, we develop a time-dependent renormalization-group approach which allows calculations of all dynamical properties of the system and takes into account the effects of quantum fluctuations in the polaron cloud. We apply this method to calculate trajectories of polarons following a sudden quench of the impurity-boson interaction strength, revealing how the polaronic cloud around the impurity forms in time. Such trajectories provide additional information about the polaron's properties which are challenging to extract directly from the spectral function measured experimentally using ultracold atoms. At strong couplings, our calculations predict the appearance of trajectories where the impurity wavers back at intermediate times as a result of quantum fluctuations. Our method is applicable to a broader class of nonequilibrium problems. As a check, we also apply it to calculate the spectral function and find good agreement with experimental results. At very strong couplings, we predict that quantum fluctuations lead to the appearance of a dark continuum with strongly suppressed spectral weight at low energies. While our calculations start from an effective Fröhlich Hamiltonian describing impurities in a three-dimensional Bose-Einstein condensate, we also calculate the effects of additional terms in the Hamiltonian beyond the Fröhlich paradigm. We demonstrate that the main effect of these additional terms on the attractive side of a Feshbach resonance is to renormalize the coupling strength of the effective Fröhlich model.

Polaron in the dilute critical Bose condensate

NASA Astrophysics Data System (ADS)

Pastukhov, Volodymyr

2018-05-01

The properties of an impurity immersed in a dilute D-dimensional Bose gas at temperatures close to its second-order phase transition point are considered. Particularly by means of the 1/N-expansion, we calculate the leading-order polaron energy and the damping rate in the limit of vanishing boson–boson interaction. It is shown that the perturbative effective mass and the quasiparticle residue diverge logarithmically in the long-length limit, signalling the non-analytic behavior of the impurity spectrum and pole-free structure of the polaron Green’s function in the infrared region, respectively.

First-principles supercell calculations of small polarons with proper account for long-range polarization effects

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Rinke, Patrick; Scheffler, Matthias

2018-03-01

We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties (e.g., atomic structure, binding energy, and the polaron level) reveals long-range electrostatic effects and the electron–phonon (el–ph) interaction as the two main contributors. We develop a correction scheme for DFT polaron calculations that significantly reduces the dependence of polaron properties on the DFT exchange-correlation functional and the size of the supercell in the limit of strong el–ph coupling. Using our correction approach, we present accurate all-electron full-potential DFT results for small polarons in rocksalt MgO and rutile TiO2.

Polaronic effects on the off-center donor impurity in AlAs/GaAs/SiO2 spherical core/shell quantum dots

NASA Astrophysics Data System (ADS)

El Haouari, M.; Feddi, E.; Dujardin, F.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

2017-11-01

The ground state of a conduction electron coupled to an off-center impurity donor in a AlAS/GaAs spherical core/shell quantum dot is investigated theoretically. The image-charge effect and the influence of the electron-polar-LO-phonon interaction are considered. The electron-impurity binding energy is calculated via a variational procedure and is reported both as a function of the shell width and of the radial position of the donor atom. The polaronic effects on this quantity are particularly discussed.

Small polarons and point defects in LaFeO3

NASA Astrophysics Data System (ADS)

Zhu, Zhen; Peelaers, Hartwin; van de Walle, Chris G.

The proton-conductive perovskite-type LaFeO3 is a promising negative-electrode material for Ni/metal-hydride (Ni-MH) batteries. It has a discharge capacity up to 530 mAhg-1 at 333 K, which is significantly higher than commercialized AB5-type alloys. To elucidate the underlying mechanism of this performance, we have investigated the structural and electronic properties of bulk LaFeO3, as well as the effect of point defects, using hybrid density functional methods. LaFeO3 is antiferromagnetic in the ground state with a band gap of 3.54 eV. Small hole and electron polarons can form through self- or point-defect-assisted trapping. We find that La vacancies and Sr substitutional on La sites are shallow acceptors with the induced holes trapped as small polarons, while O and Fe vacancies are deep defect centers. Hydrogen interstitials behave like shallow donors, with the donor electrons localized on nearby iron sites as electron polarons. With a large trapping energy, these polarons can act as electron or hole traps and affect the electrical performance of LaFeO3 as the negative electrode for Ni-MH batteries. We acknowledge DOE for financial support.

Infrared absorption spectra of molecular crystals: Possible evidence for small-polaron formation?

NASA Astrophysics Data System (ADS)

Pržulj, Željko; Čevizović, Dalibor; Zeković, Slobodan; Ivić, Zoran

2008-09-01

The temperature dependence of the position of the so-called anomalous band peaked at 1650cm in the IR-absorption spectrum of crystalline acetanilide (ACN) is theoretically investigated within the small-polaron theory. Its pronounced shift towards the position of the normal band is predicted with the rise of temperature. Interpretation of the IR-absorption spectra in terms of small-polaron model has been critically assessed on the basis of these results.

Impurity bound states in mesoscopic topological superconducting loops

NASA Astrophysics Data System (ADS)

Jin, Yan-Yan; Zha, Guo-Qiao; Zhou, Shi-Ping

2018-06-01

We study numerically the effect induced by magnetic impurities in topological s-wave superconducting loops with spin-orbit interaction based on spin-generalized Bogoliubov-de Gennes equations. In the case of a single magnetic impurity, it is found that the midgap bound states can cross the Fermi level at an appropriate impurity strength and the circulating spin current jumps at the crossing point. The evolution of the zero-energy mode can be effectively tuned by the located site of a single magnetic impurity. For the effect of many magnetic impurities, two independent midway or edge impurities cannot lead to the overlap of zero modes. The multiple zero-energy modes can be effectively realized by embedding a single Josephson junction with impurity scattering into the system, and the spin current displays oscillatory feature with increasing the layer thickness.

Donor defects and small polarons on the TiO2(110) surface

NASA Astrophysics Data System (ADS)

Moses, P. G.; Janotti, A.; Franchini, C.; Kresse, G.; Van de Walle, C. G.

2016-05-01

The role of defects in the chemical activity of the rutile TiO2(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend to localize in the form of small polarons, which are the factual cause of the deep states ˜1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO2 and related oxides.

Donor defects and small polarons on the TiO{sub 2}(110) surface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moses, P. G.; Janotti, A., E-mail: janotti@udel.edu; Van de Walle, C. G.

2016-05-14

The role of defects in the chemical activity of the rutile TiO{sub 2}(110) surface remains a rich topic of research, despite the rutile (110) being one of the most studied surfaces of transition-metal oxides. Here, we present results from hybrid functional calculations that reconcile apparently disparate views on the impact of donor defects, such as oxygen vacancies and hydrogen impurities, on the electronic structure of the (110) rutile surface. We find that the bridging oxygen vacancy and adsorbed or substitutional hydrogen are actually shallow donors, which do not induce gap states. The excess electrons from these donor centers tend tomore » localize in the form of small polarons, which are the factual cause of the deep states ∼1 eV below the conduction band, often observed in photoelectron spectroscopy measurements. Our results offer a new framework for understanding the surface electronic structure of TiO{sub 2} and related oxides.« less

Bipolaronic charge density waves, polaronic spin density waves and high Tc superconductivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aubry, S.

1992-01-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call spin resonant bipolaron''. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

Bipolaronic charge density waves, polaronic spin density waves and high {Tc} superconductivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aubry, S.

1992-09-01

At large enough electron phonon coupling, the existence of bipolaronic, polaronic and mixed states is rigorously proven for the adiabatic Holstein model at any dimension and any band filling. The ground-state is one of them which then prove the existence of insulating Bipolaronic Charge Density Waves. The role of the quantum lattice fluctuations is analysed and found to be neglegible in that regime but to become essential in case of phonon softening then favoring the occurence of superconductivity. When a strong Hubbard term is also present, the bipolarons break into polorons and the ground state is expected to be amore » polaronic spin density wave. If the repulsive Hubbard term is comparable to the electron-phonon coupling, the energy for breaking a bipoloron into two polarons can become small and we get instead of these two degenerate structures, a pait of polarons bounded by a spin resonance which we call ``spin resonant bipolaron``. This resonant bipolaron is still strongly bound, but the role of the quantum lattice fluctuations becomes now very important and yields a sharp broadening of the bandwidth of this resonant bipolarona. Thus, the strong quantum character of these resonant bipolarons could prevent their localization into real space structures which could be insulating bipolaronic CDWs or polaronic SDWS, then favoring the formation of a superconducting coherent state with a possible high {Tc}.« less

Impurity bound states in fully gapped d-wave superconductors with subdominant order parameters

PubMed Central

Mashkoori, Mahdi; Björnson, Kristofer; Black-Schaffer, Annica M.

2017-01-01

Impurities in superconductors and their induced bound states are important both for engineering novel states such as Majorana zero-energy modes and for probing bulk properties of the superconducting state. The high-temperature cuprates offer a clear advantage in a much larger superconducting order parameter, but the nodal energy spectrum of a pure d-wave superconductor only allows virtual bound states. Fully gapped d-wave superconducting states have, however, been proposed in several cuprate systems thanks to subdominant order parameters producing d + is- or d + id′-wave superconducting states. Here we study both magnetic and potential impurities in these fully gapped d-wave superconductors. Using analytical T-matrix and complementary numerical tight-binding lattice calculations, we show that magnetic and potential impurities behave fundamentally different in d + is- and d + id′-wave superconductors. In a d + is-wave superconductor, there are no bound states for potential impurities, while a magnetic impurity produces one pair of bound states, with a zero-energy level crossing at a finite scattering strength. On the other hand, a d + id′-wave symmetry always gives rise to two pairs of bound states and only produce a reachable zero-energy level crossing if the normal state has a strong particle-hole asymmetry. PMID:28281570

Hole polaron-polaron interaction in transition metal oxides and its limit to p-type doping

NASA Astrophysics Data System (ADS)

Chen, Shiyou; Wang, Lin-Wang

2014-03-01

Traditionally the origin of the poor p-type conductivity in some transition metal oxides (TMOs) was attributed to the limited hole concentration: the charge-compensating donor defects, such as oxygen vacancies and cation interstitials, can form spontaneously as the Fermi energy shifts down to near the valence band maximum. Besides the thermodynamic limit to the hole concentration, the limit to the hole mobility can be another possible reason, e.g., the hole carrier can form self-trapped polarons with very low carrier mobility. Although isolated hole polarons had been found in some TMOs, the polaron-polaron interaction is not well-studied. Here we show that in TMOs such as TiO2 and V2O5, the hole polarons prefer to bind with each other to form bipolarons, which are more stable than free hole carriers or separated polarons. This pushes the hole states upward into the conduction band and traps the holes. The rise of the Fermi energy suppresses the spontaneous formation of the charge-compensating donor defects, so the conventional mechanism becomes ineffective. Since it can happen in the impurity-free TMO lattices, independent of any extrinsic dopant, it acts as an intrinsic and general limit to the p-type conductivity in these TMOs. This material is based upon work performed by the JCAP, a US DOE Energy Innovation Hub, the NSFC (No. 61106087 and 91233121) and special funds for major state basic research (No. 2012CB921401).

Transition of a small-bipolaron gas to a Fröhlich polaron in a deformable lattice

NASA Astrophysics Data System (ADS)

Hettiarachchi, Gayan Prasad; Muhid, Mohd Nazlan Mohd; Hamdan, Halimaton

2018-04-01

The electronic properties of guest Cs atoms in a deformable lattice are investigated at various densities n . Low values of n show optical absorptions of small bipolarons. At intermediate n values, new bands appear in the midinfrared (MIR) and high-frequency regions, which coexist with the small bipolaron bands. With a further increase in n , the small bipolaron bands become less discernible and subsequently disappear, resulting in the appearance of a Drude component superimposed on a MIR sideband suggesting a phase transition to a polaronic metal. In this itinerant phase, an approximately twofold mass enhancement is observed. This continuous transition of a gas of small bipolarons to a polaronic metal characterized by a Fröhlich polaron reveals an important part of the complex phase diagram of the metal-insulator transition in a deformable lattice.

Inapplicability of small-polaron model for the explanation of infrared absorption spectrum in acetanilide.

PubMed

Zeković, Slobodan; Ivić, Zoran

2009-01-01

The applicability of small-polaron model for the interpretation of infrared absorption spectrum in acetanilide has been critically reexamined. It is shown that the energy difference between the normal and anomalous peak, calculated by means of small-polaron theory, displays pronounced temperature dependence which is in drastic contradiction with experiment. It is demonstrated that self-trapped states, which are recently suggested to explain theoretically the experimental absorption spectrum in protein, cannot cause the appearance of the peaks in absorption spectrum for acetanilide.

Nonadiabatic small-polaron hopping electron transport in diphenoquinone-doped polycarbonate

NASA Astrophysics Data System (ADS)

Yamaguchi, Yasuhiro; Yokoyama, Masaaki

1991-10-01

The dependences of electron mobility on the electric field F, temperature T, and hopping site distance R have been characterized in 3,5-dimethyl-3',5'-di-tert-butyl-4,4'-diphenoquinone dispersed molecularly in a polycarbonate according to Schein's analytical technique. The electron mobility can be described in the form a0R2 exp(-2R/R0) exp(-E0/kT) × exp[β(1/kT-1/kT0)F1/2], where a0, R0, β, and T0 are constants. Moreover, it is found that the zero-field activation energy E0 is independent of R. The invariable E0 and the exponential dependence of the Arrhenius prefactor on R strongly suggest that the electron transport therein is due to nonadiabatic small-polaron hopping. Based on the small-polaron theory, the transport properties are qualitatively discussed in terms of molecular properties.

Temperature Effect of Hydrogen-Like Impurity on the Ground State Energy of Strong Coupling Polaron in a RbCl Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Xiao, Jing-Lin

2016-11-01

We study the ground state energy and the mean number of LO phonons of the strong-coupling polaron in a RbCl quantum pseudodot (QPD) with hydrogen-like impurity at the center. The variations of the ground state energy and the mean number of LO phonons with the temperature and the strength of the Coulombic impurity potential are obtained by employing the variational method of Pekar type and the quantum statistical theory (VMPTQST). Our numerical results have displayed that [InlineMediaObject not available: see fulltext.] the absolute value of the ground state energy increases (decreases) when the temperature increases at lower (higher) temperature regime, [InlineMediaObject not available: see fulltext.] the mean number of the LO phonons increases with increasing temperature, [InlineMediaObject not available: see fulltext.] the absolute value of ground state energy and the mean number of LO phonons are increasing functions of the strength of the Coulombic impurity potential.

High-density Two-Dimensional Small Polaron Gas in a Delta-Doped Mott Insulator

PubMed Central

Ouellette, Daniel G.; Moetakef, Pouya; Cain, Tyler A.; Zhang, Jack Y.; Stemmer, Susanne; Emin, David; Allen, S. James

2013-01-01

Heterointerfaces in complex oxide systems open new arenas in which to test models of strongly correlated material, explore the role of dimensionality in metal-insulator-transitions (MITs) and small polaron formation. Close to the quantum critical point Mott MITs depend on band filling controlled by random disordered substitutional doping. Delta-doped Mott insulators are potentially free of random disorder and introduce a new arena in which to explore the effect of electron correlations and dimensionality. Epitaxial films of the prototypical Mott insulator GdTiO3 are delta-doped by substituting a single (GdO)+1 plane with a monolayer of charge neutral SrO to produce a two-dimensional system with high planar doping density. Unlike metallic SrTiO3 quantum wells in GdTiO3 the single SrO delta-doped layer exhibits thermally activated DC and optical conductivity that agree in a quantitative manner with predictions of small polaron transport but with an extremely high two-dimensional density of polarons, ~7 × 1014 cm−2. PMID:24257578

Direct observation of anisotropic small-hole polarons in an orthorhombic structure of BiV O4 films

NASA Astrophysics Data System (ADS)

Chaudhuri, A.; Mandal, L.; Chi, X.; Yang, M.; Scott, M. C.; Motapothula, M.; Yu, X. J.; Yang, P.; Shao-Horn, Y.; Venkatesan, T.; Wee, A. T. S.; Rusydi, A.

2018-05-01

Here, we report an anisotropic small-hole polaron in an orthorhombic structure of BiV O4 films grown by pulsed-laser deposition on yttrium-doped zirconium oxide substrate. The polaronic state and electronic structure of BiV O4 films are revealed using a combination of polarization-dependent x-ray absorption spectroscopy at V L3 ,2 edges, spectroscopic ellipsometry, x-ray photoemission spectroscopies, and high-resolution x-ray diffraction with the support of first-principles calculations. We find that in the orthorhombic phase, which is slightly different from the conventional pucherite structure, the unoccupied V 3d orbitals and charge inhomogeneities lead to an anisotropic small-hole polaron state. Our result shows the importance of the interplay of charge and lattice for the formation of a hole polaronic state, which has a significant impact in the electrical conductivity of BiV O4 , hence its potential use as a photoanode for water splitting.

Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO

NASA Astrophysics Data System (ADS)

Sun, Y. Y.; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, S. B.

2014-10-01

The behavior of cation substitutional hole doping in GaN and ZnO is investigated using hybrid density functional calculations. Our results reveal that Mg substitution for Ga (MgGa) in GaN can assume three different configurations. Two of the configurations are characterized by the formation of defect-bound small polaron (i.e., a large structural distortion accompanied by hole localization on one of the neighboring N atoms). The third one has a relatively small but significant distortion that is characterized by highly anisotropic polaron localization. In this third configuration, MgGa exhibits both effective-mass-like and noneffective-mass-like characters. In contrast, a similar defect in ZnO, LiZn, cannot sustain the anisotropic polaron in the hybrid functional calculation, but undergoes spontaneous breaking of a mirror symmetry through a mechanism driven by the hole localization. Finally, using NaZn in ZnO as an example, we show that the deep acceptor levels of the small-polaron defects could be made shallower by applying compressive strain to the material.

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations

NASA Astrophysics Data System (ADS)

Smart, Tyler J.; Ping, Yuan

2017-10-01

Hematite (α-Fe2O3) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe2O3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

Polaronic and dressed molecular states in orbital Feshbach resonances

NASA Astrophysics Data System (ADS)

Xu, Junjun; Qi, Ran

2018-04-01

We consider the impurity problem in an orbital Feshbach resonance (OFR), with a single excited clock state | e ↑⟩ atom immersed in a Fermi sea of electronic ground state | g ↓⟩. We calculate the polaron effective mass and quasi-particle residue, as well as the polaron to molecule transition. By including one particle-hole excitation in the molecular state, we find significant correction to the transition point. This transition point moves toward the BCS side for increasing particle densities, which suggests that the corresponding many-body physics is similar to a narrow resonance.

Hartree-Fock treatment of Fermi polarons using the Lee-Low-Pine transformation

NASA Astrophysics Data System (ADS)

Kain, Ben; Ling, Hong Y.

2017-09-01

We consider the Fermi polaron problem at zero temperature, where a single impurity interacts with noninteracting host fermions. We approach the problem starting with a Fröhlich-like Hamiltonian where the impurity is described with canonical position and momentum operators. We apply the Lee-Low-Pine (LLP) transformation to change the fermionic Fröhlich Hamiltonian into the fermionic LLP Hamiltonian, which describes a many-body system containing host fermions only. We adapt the self-consistent Hartree-Fock (HF) approach, first proposed by Edwards, to the fermionic LLP Hamiltonian in which a pair of host fermions with momenta k and k' interact with a potential proportional to k .k' . We apply the HF theory, which has the advantage of not restricting the number of particle-hole pairs, to repulsive Fermi polarons in one dimension. When the impurity and host fermion masses are equal our variational ansatz, where HF orbitals are expanded in terms of free-particle states, produces results in excellent agreement with McGuire's exact analytical results based on the Bethe ansatz. This work raises the prospect of using the HF ansatz and its time-dependent generalization as building blocks for developing all-coupling theories for both equilibrium and nonequilibrium Fermi polarons in higher dimensions.

A new DFT approach to model small polarons in oxides with proper account for long-range polarization

NASA Astrophysics Data System (ADS)

Kokott, Sebastian; Levchenko, Sergey V.; Scheffler, Matthias; Theory Department Team

In this work, we address two important challenges in the DFT description of small polarons (excess charges localized within one unit cell): sensitivity to the errors in exchange-correlation (XC) treatment and finite-size effects in supercell calculations. The polaron properties are obtained using a modified neutral potential-energy surface (PES). Using the hybrid HSE functional and considering the whole range 0 <= α <= 1 , we show that the modified PES model significantly reduces the dependence of the polaron level and binding energy in MgO and TiO2 on the XC functional. It does not eliminate the dependence on supercell size. Based on Pekar's model, we derive the proper long-range behavior of the polaron and a finite-size correction that allows to obtain the polaron properties in the dilute limit (tested for supercells containing up to 1,000 atoms). The developed approach reduces drastically the computational time for exploring the polaron PES, and gives a consistent description of polarons for the whole range of α. It allowed us to find a self-trapped hole in MgO that is noticeably more stable than reported previously. partially supported by UniCat (Deutsche Forschungsgemeinschaft).

Polaronic and ionic conduction in NaMnO2: influence of native point defects

NASA Astrophysics Data System (ADS)

Zhu, Zhen; Peelaers, Hartwin; van de Walle, Chris G.

Layered NaMnO2 has promising applications as a cathode material for sodium ion batteries. We will discuss strategies to improve the electrical performance of NaMnO2, including how to optimize the conditions of synthesis and how impurity doping affects the performance. Using hybrid density functional theory, we explored the structural, electronic, and defect properties of bulk NaMnO2. It is antiferromagnetic in the ground state with a band gap of 3.75 eV. Small hole and electron polarons can form in the bulk either through self-trapping or adjacent to point defects. We find that both Na and Mn vacancies are shallow acceptors with the induced holes trapped as small polarons, while O vacancies are deep defect centers. Cation antisites, especially MnNa, are found to have low formation energies. As a result, we expect that MnNa exists in as-grown NaMnO2 in moderate concentrations, rather than forming only at a later stage of the charging process, at which point it causes undesirable structural phase transitions. Both electronic conduction, via polaron hopping, and ionic conduction, through VNa migration, are significantly affected by the presence of point defects. This work was supported by DOE.

Polaronic deformation at the Fe2+/3 + impurity site in Fe:LiNbO3 crystals

NASA Astrophysics Data System (ADS)

Sanson, A.; Zaltron, A.; Argiolas, N.; Sada, C.; Bazzan, M.; Schmidt, W. G.; Sanna, S.

2015-03-01

Iron doped LiNbO3 crystals with different iron valence states are investigated. An extended x-ray absorption fine structure (EXAFS) spectroscopy study highlights evident changes in the local structure around iron that can be ascribed to the presence of small polarons. In particular, when a Fe3+ replaced a Li ion, the oxygen octahedron shrinked with respect to the pure material, with an average iron-oxygen bond value very similar to that of Fe2O3 hematite. When adding an electron, it localizes at the Fe site in a configuration very close to the atomic Fe d orbitals, inducing a relaxation of the oxygen cage. The same system was modelled by spin-polarized density functional theory (DFT). Several local as well as hybrid exchange-correlation functionals were probed on the bulk LiNbO3 structural properties. The computation is then extended to the case of hematite and finally to the Fe defect in LiNbO3. The calculations reproduced with good accuracy the large lattice relaxation of the oxygen ligands associated to the electronic capture at the Fe center that can be interpreted as due to the polaron formation. The calculations reproduce satisfactorily the available EXAFS data, and allow for the estimation of the polaron energies and the optical properties of the defect.

Superconducting Polarons and Bipolarons

NASA Astrophysics Data System (ADS)

Alexandrov, A. S.

The seminal work by Bardeen, Cooper and Schrieffer (BCS) extended further by Eliashberg to the intermediate coupling regime solved one of the major scientific problems of Condensed Matter Physics in the last century. The BCS theory provides qualitative and in many cases quantitative descriptions of low-temperature superconducting metals and their alloys, and some novel high-temperature superconductors like magnesium diboride. The theory has been extended by us to the strong-coupling regime where carriers are small lattice polarons and bipolarons. Here I review the multi-polaron strong-coupling theory of superconductivity. Attractive electron correlations, prerequisite to any superconductivity, are caused by an almost unretarded electron-phonon (e-ph) interaction sufficient to overcome the direct Coulomb repulsion in this regime. Low energy physics is that of small polarons and bipolarons, which are real-space electron (hole) pairs dressed by phonons. They are itinerant quasiparticles existing in the Bloch states attemperatures below the characteristic phonon frequency. Since there is almost no retardation (i.e. no Tolmachev-Morel-Anderson logarithm) reducing the Coulomb repulsion, e-ph interactions should be relatively strong to overcome the direct Coulomb repulsion, so carriers mustbe polaronic to form pairs in novel superconductors. I identify the long-range Fröhlich electron-phonon interaction as the most essential for pairing in superconducting cuprates. A number of key observations have been predicted or explained with polarons and bipolarons including unusual isotope effects and upper critical fields, normal state (pseudo)gaps and kinetic properties, normal state diamagnetism, and giant proximity effects. These and many other observations provide strong evidence for a novel state of electronic matter in layered cuprates, which is a charged Bose-liquid of small mobile bipolarons.

Cotunneling and polaronic effect in granular systems

NASA Astrophysics Data System (ADS)

Ioselevich, A. S.; Sivak, V. V.

2017-06-01

We theoretically study the conductivity in arrays of metallic grains due to the variable-range multiple cotunneling of electrons with short-range (screened) Coulomb interaction. The system is supposed to be coupled to random stray charges in the dielectric matrix that are only loosely bounded to their spatial positions by elastic forces. The flexibility of the stray charges gives rise to a polaronic effect, which leads to the onset of Arrhenius-type conductivity behavior at low temperatures, replacing conventional Mott variable-range hopping. The effective activation energy logarithmically depends on temperature due to fluctuations of the polaron barrier heights. We present the unified theory that covers both weak and strong polaron effect regimes of hopping in granular metals and describes the crossover from elastic to inelastic cotunneling.

Spectroscopic Evidence of Formation of Small Polarons in Doped Manganites

NASA Astrophysics Data System (ADS)

Moritomo, Yutaka; Machida, Akihiko; Nakamura, Arao

1998-03-01

Temperature dependence of absorption spectra for thin films of doped manganites R_0.6Sr_0.4MnO_3, where R is rare-earth atom, has been investigated systematically changing averaged ionic radius < rA > of perovskite A-site. We have observed a specific absorption band at ~1.5eV due to optical excitations from small polarons (SP)(Machida et al.), submitted.. Spectral weight of the SP band increases with decreasing temperature and eventually disappears at the insulator-metal (IM) transition, indicating that SP in the paramagnetic state (T >= T_C) changes into bare electrons (or large polarons) in the ferromagnetic state due to the enhanced one-electron bandwidth W. We further derived important physical quantities, i.e., W, on-site exchange interaction J and binding energy Ep of SP, and discuss material dependence of stability of SP. This work was supported by a Grant-In-Aid for Scientific Research from the Ministry of Education, Science, Sport and Culture and from PRESTO, Japan Scienece and Technology Corporation (JST), Japan.

Implications of the formation of small polarons in Li2O2 for Li-air batteries

NASA Astrophysics Data System (ADS)

Kang, Joongoo; Jung, Yoon Seok; Wei, Su-Huai; Dillon, Anne C.

2012-01-01

Lithium-air batteries (LABs) are an intriguing next-generation technology due to their high theoretical energy density of ˜11 kWh/kg. However, LABs are hindered by both poor rate capability and significant polarization in cell voltage, primarily due to the formation of Li2O2 in the air cathode. Here, by employing hybrid density functional theory, we show that the formation of small polarons in Li2O2 limits electron transport. Consequently, the low electron mobility μ = 10-10-10-9 cm2/V s contributes to both the poor rate capability and the polarization that limit the LAB power and energy densities. The self-trapping of electrons in the small polarons arises from the molecular nature of the conduction band states of Li2O2 and the strong spin polarization of the O 2p state. Our understanding of the polaronic electron transport in Li2O2 suggests that designing alternative carrier conduction paths for the cathode reaction could significantly improve the performance of LABs at high current densities.

Analog of small Holstein polaron in hydrogen-bonded amide systems

NASA Astrophysics Data System (ADS)

Alexander, D. M.

1985-01-01

A class of amide-I (C = O stretch) related excitations and their contribution to the spectral function for infrared absorption is determined by use of the Davydov Hamiltonian. The treatment is a fully quantum, finite-temperature one. A consistent picture and a quantitative fit to the absorption data for crystalline acetanilide confirms that the model adequately explains the anomalous behavior cited by Careri et al. The localized excitation responsible for this behavior is the vibronic analog of the small Holstein polaron. The possible extension to other modes and biological relevance is examined.

Bose polaron problem: Effect of mass imbalance on binding energy

NASA Astrophysics Data System (ADS)

Ardila, L. A. Peña; Giorgini, S.

2016-12-01

By means of quantum Monte Carlo methods we calculate the binding energy of an impurity immersed in a Bose-Einstein condensate at T =0 . The focus is on the attractive branch of the Bose polaron and on the role played by the mass imbalance between the impurity and the surrounding particles. For an impurity resonantly coupled to the bath, we investigate the dependence of the binding energy on the mass ratio and on the interaction strength within the medium. In particular, we determine the equation of state in the case of a static (infinite mass) impurity, where three-body correlations are irrelevant and the result is expected to be a universal function of the gas parameter. For the mass ratio corresponding to 40K impurities in a gas of 87Rb atoms, we provide an explicit comparison with the experimental findings of a recent study carried out at JILA.

Density of states and extent of wave function: two crucial factors for small polaron hopping conductivity in 1D

NASA Astrophysics Data System (ADS)

Dimakogianni, M.; Simserides, C.; Triberis, G. P.

2013-07-01

We introduce a theoretical model to scrutinize the conductivity of small polarons in 1D disordered systems, focusing on two crucial - as will be demonstrated - factors: the density of states and the spatial extent of the electronic wave function. The investigation is performed for any temperature up to 300 K and under electric field of arbitrary strength up to the polaron dissociation limit. To accomplish this task, we combine analytical work with numerical calculations.

Observation of Spin Polarons in a Tunable Fermi Liquid of Ultracold Atoms

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2009-05-01

We have observed spin polarons, dressed spin down impurities in a spin up Fermi sea of ultracold atoms via tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom dressed with a spin up cloud constitutes the spin- or Fermi polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The spectra allow us to directly measure the polaron energy and the quasi-particle residue Z. The polarons are found to be only weakly interacting with each other, and can thus be identified with the quasi-particles of Landau's Fermi liquid theory. At a critical interaction strength, we observe a transition from spin one-half polarons to spin zero molecules. At this point the Fermi liquid undergoes a phase transition into a superfluid Bose liquid.

Coulomb Impurity Potential RbCl Quantum Pseudodot Qubit

NASA Astrophysics Data System (ADS)

Ma, Xin-Jun; Qi, Bin; Xiao, Jing-Lin

2015-08-01

By employing a variational method of Pekar type, we study the eigenenergies and the corresponding eigenfunctions of the ground and the first-excited states of an electron strongly coupled to electron-LO in a RbCl quantum pseudodot (QPD) with a hydrogen-like impurity at the center. This QPD system may be used as a two-level quantum qubit. The expressions of electron's probability density versus time and the coordinates, and the oscillating period versus the Coulombic impurity potential and the polaron radius have been derived. The investigated results indicate ① that the probability density of the electron oscillates in the QPD with a certain oscillating period of , ② that due to the presence of the asymmetrical potential in the z direction of the RbCl QPD, the electron probability density shows double-peak configuration, whereas there is only one peak if the confinement is a two-dimensional symmetric structure in the xy plane of the QPD, ③ that the oscillation period is a decreasing function of the Coulombic impurity potential, whereas it is an increasing one of the polaron radius.

Mobile spin impurity in an optical lattice

NASA Astrophysics Data System (ADS)

Duncan, C. W.; Bellotti, F. F.; Öhberg, P.; Zinner, N. T.; Valiente, M.

2017-07-01

We investigate the Fermi polaron problem in a spin-1/2 Fermi gas in an optical lattice for the limit of both strong repulsive contact interactions and one dimension. In this limit, a polaronic-like behaviour is not expected, and the physics is that of a magnon or impurity. While the charge degrees of freedom of the system are frozen, the resulting tight-binding Hamiltonian for the impurity’s spin exhibits an intriguing structure that strongly depends on the filling factor of the lattice potential. This filling dependency also transfers to the nature of the interactions for the case of two magnons and the important spin balanced case. At low filling, and up until near unit filling, the single impurity Hamiltonian faithfully reproduces a single-band, quasi-homogeneous tight-binding problem. As the filling is increased and the second band of the single particle spectrum of the periodic potential is progressively filled, the impurity Hamiltonian, at low energies, describes a single particle trapped in a multi-well potential. Interestingly, once the first two bands are fully filled, the impurity Hamiltonian is a near-perfect realisation of the Su-Schrieffer-Heeger model. Our studies, which go well beyond the single-band approximation, that is, the Hubbard model, pave the way for the realisation of interacting one-dimensional models of condensed matter physics.

Small polaron hopping conduction mechanism in LiFePO4 glass and crystal

NASA Astrophysics Data System (ADS)

Banday, Azeem; Murugavel, Sevi

2017-01-01

The optimization of a cathode material is the most important criterion of lithium ion battery technology, which decides the power density. In order to improve the rate capability, a cathode material must possess high electronic and ionic conductivities. Therefore, it is important to understand the charge transport mechanism in such an advanced cathode material in its intrinsic state before modifying it by various means. In this work, we report the thermal, structural, and electrical conductivity studies on lithium iron phosphate, LiFePO4, both in its polycrystalline (LFPC) and glassy (LFPG) counterpart states. The vibrational spectroscopic measurements reveal the characteristic vibrational modes, which are the intrinsic part of LFPC, whereas in LFPG, the phonon modes become broader and overlap with each other due to the lattice disorder. The electrical conductivity measurements reveal that LFPG exhibits a higher polaronic conductivity of 1.6 orders than the LFPC sample. The temperature dependent dc conductivity has been analyzed with the Mott model of polarons and reveals the origin of enhanced polaronic conductivity in LFPG. Based on the analysis, the enhanced polaronic conductivity in LFPG has been attributed to the combined effect of reduced hopping length, decreased activation energy, and enhanced polaron concentration.

Piezo electric polaron and polaron pinning in n-CdS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagasaka, K.

1976-05-01

The cyclotron resonance of the piezoelectric polaron in n-CdS has been investigated using far infrared spectroscopy at magnetic fields to 90 kOe. Both lamellar grating and Michelson Fourier transform spectrometers were used with a 0.3/sup 0/K Ge bolometer to study the photon energy region from 10 cm/sup -1/ to 60 cm/sup -1/. The theory of Miyake predicts that the frequency of the polaron's cyclotron resonance is shifted from the bare hand electron resonance frequency according to the expression: ..delta omega../sup p//sub c// ..cap omega../sub c/ varies as H/sup -1/ T/sup /sup 2///sup 3//. The magnetic field dependence of the presentmore » cyclotron resonance confirms this expression; the cyclotron mass isiezoelectric polaron effects. The bare band mass in n-CdS has also been determined by taking into account the Froehlich polaron interaction in addition to the piezoelectric polaron effects. For H parallel to the c-axis this cyclotron mass is 0.155 +- 0.005 m. The polaron pinning due to the 43 cm/sup -1/ optically inactive phonon has been observed.« less

Defects and Small Polarons on Oxide Surfaces

NASA Astrophysics Data System (ADS)

Janotti, Anderson

The presence and behavior of defects on the surface of oxides are central in many research areas, including catalysis, photochemistry, solar cells, and surface science in general. Experimental characterization of individual defects and their activities are challenging and often requires special preparations of the surface. First-principles calculations based on density functional theory are a powerful tool to study surfaces and defects, often providing information on properties that are difficult to access experimentally. Here we discuss the behavior of defects on oxide surfaces from the perspective on first-principles calculations. We use the oxygen vacancy on TiO2 surface as example, a system that has been extensively reported in the literature. Using DFT with a hybrid function, we discuss surface states induced by the defect and localization of the excess charge in the form of small polarons. We then discuss the effects of hydrogen and compare the behavior of these defects on the surface with that in the bulk. We also compare our recent results with previous theoretical studies and experiments. Finally, we generalize the findings on TiO2 to the surfaces of other oxides. This work was supported by the NSF.

Polaron-mediated surface reconstruction in the reduced Rutile TiO2 (110) surface

NASA Astrophysics Data System (ADS)

Reticcioli, Michele; Setvin, Martin; Hao, Xianfeng; Diebold, Ulrike; Franchini, Cesare

The role of polarons is of key importance for the understanding of the fundamental properties and functionalities of TiO2. We use density functional theory with an on-site Coulomb interaction and molecular dynamics to study the formation and dynamics of small polarons in the reduced rutile (110) surface. We show that excess electrons donated by oxygen-vacancies (VO) form mobile small polarons that hop easily in subsurface and surface Ti-sites. The polaron formation becomes more favorable by increasing the VO concentration level (up to 20%) due to the progressively lower energy cost needed to distort the lattice. However, at higher VO concentration the shortening of the averaged polaron-polaron distance leads to an increased Coulomb repulsion among the trapped charges at the Ti-sites, which weakens this trend. This instability is overtaken by means of a structural 1 × 2 surface reconstruction, characterized by a distinctively more favorable polaron distribution. The calculations are validated by a direct comparison with experimental AFM and STM data. Our study identifies a fundamentally novel mechanism to drive surface reconstructions and resolves a long standing issue on the origin of the reconstruction in rutile (110) surface.

Extreme electron polaron spatial delocalization in π-conjugated materials

DOE PAGES

Rawson, Jeff; Angiolillo, Paul J.; Therien, Michael J.

2015-10-28

The electron polaron, a spin-1/2 excitation, is the fundamental negative charge carrier in π-conjugated organic materials. Large polaron spatial dimensions result from weak electron-lattice coupling and thus identify materials with unusually low barriers for the charge transfer reactions that are central to electronic device applications. In this paper, we demonstrate electron polarons in π-conjugated multiporphyrin arrays that feature vast areal delocalization. This finding is evidenced by concurrent optical and electron spin resonance measurements, coupled with electronic structure calculations that suggest atypically small reorganization energies for one-electron reduction of these materials. Finally, because the electron polaron dimension can be linked tomore » key performance metrics in organic photovoltaics, light-emitting diodes, and a host of other devices, these findings identify conjugated materials with exceptional optical, electronic, and spintronic properties.« less

Bose polaronic soliton-molecule and vector solitons in PT -symmetric potential

NASA Astrophysics Data System (ADS)

Boudjemâa, Abdelâali

2017-07-01

We study analytically and numerically the properties of polaronic soliton molecules and vector solitons of a trapped Bose-Einstein condensate (BEC)-impurity mixture subjected to a PT -symmetric potential in a quasi one-dimensional geometry employing our time-dependent Hartree-Fock-Bogoliubov equations. Analytical results, based on a variational approach and checked with direct numerical simulations reveal that the width, chirp, the vibration frequency and the profile of impurity solitons are enhanced by varying the strengths of real and imaginary parts of PT -symmetric potential as well as the boson-boson and boson-impurity interaction. We address the impact of the imaginary part of the potential, which represents a gain-loss mechanism, on the dynamics and on the stability of the impurity soliton-molecule. We show that for sufficiently strong complex part of the potential, the single soliton exhibits a snake instability and the molecule destroys analogous to the dissociation of a diatomic molecule. We discuss, on the other hand, the formation of several unusual families of three-component vector solitons in the BEC-impurity mixture. An unconventional dark (D)-bright (B) soliton conversion is found.

Giant Optical Polarization Rotation Induced by Spin-Orbit Coupling in Polarons

NASA Astrophysics Data System (ADS)

Casals, Blai; Cichelero, Rafael; García Fernández, Pablo; Junquera, Javier; Pesquera, David; Campoy-Quiles, Mariano; Infante, Ingrid C.; Sánchez, Florencio; Fontcuberta, Josep; Herranz, Gervasi

2016-07-01

We have uncovered a giant gyrotropic magneto-optical response for doped ferromagnetic manganite La2 /3Ca1 /3MnO3 around the near room-temperature paramagnetic-to-ferromagnetic transition. At odds with current wisdom, where this response is usually assumed to be fundamentally fixed by the electronic band structure, we point to the presence of small polarons as the driving force for this unexpected phenomenon. We explain the observed properties by the intricate interplay of mobility, Jahn-Teller effect, and spin-orbit coupling of small polarons. As magnetic polarons are ubiquitously inherent to many strongly correlated systems, our results provide an original, general pathway towards the generation of magnetic-responsive gigantic gyrotropic responses that may open novel avenues for magnetoelectric coupling beyond the conventional modulation of magnetization.

Competing pseudogap and impurity effects on the normal-state specific heat properties of cuprate superconductors

NASA Astrophysics Data System (ADS)

Dzhumanov, S.; Karimboev, E. X.

2014-07-01

In this paper, we show that the pseudogap in the excitation spectra of high-Tc cuprates together with the impurity phase and charge inhomogeneity plays key roles in determining the essential features of their anomalous specific heat properties observed above Tc. We consider the doped cuprate superconductor as a multi-carrier model system (which consists of intrinsic and extrinsic polarons and pre-formed bosonic Cooper pairs) and study the competing pseudogap and impurity effects on the normal-state electronic specific heat of high-Tc cuprates taking into account charge inhomogeneities. We argue that unconventional electron-phonon interactions are responsible for the precursor Cooper pairing in the polaronic band below a mean-field temperature T∗ and the existence of a pseudogap above Tc in the cuprates. The electronic specific heat Ce(T) of doped cuprates below T∗ is calculated taking into account three contributions coming from the excited components of Cooper pairs, the ideal Bose-gas of incoherent Cooper pairs and the unpaired carriers in the impurity band. Above T∗, two contributions to Ce(T) coming from the unpaired intrinsic and extrinsic polarons are calculated within the two-component degenerate Fermi-gas model. By comparing our results with the experimental Ce(T) data obtained for La- and Y-based cuprates, we find that the observed behaviors of Ce(T) (below and above T∗) are similar to the calculated results for Ce(T) and the BCS-type jumps of Ce(T) at T∗ may be depressed by the impurity effects and may become more or less pronounced BCS-type anomalies in Ce(T) .

Quantitative measurements of magnetic polaron binding on acceptors in CdMnTe alloys

NASA Astrophysics Data System (ADS)

Nhung, Tran Hong; Planel, R.

1983-03-01

The acceptor binding energy is measured as a function of Temperature and composition in Cd1-x Mnx Te alloys, by time resolved spectroscopy. The Bound magnetic polaron effect is measured and compared with a theory accouting for magnetic saturation and fluctuations.

Self-trapping of holes in p-type oxides: Theory for small polarons in MnO

NASA Astrophysics Data System (ADS)

Peng, Haowei; Lany, Stephan

2012-02-01

Employing the p-d repulsion to increase the valence band dispersion and the energy of the VBM is an important design principle for p-type oxides, as manifested in prototypical p-type oxides like Cu2O or CuAlO2 which show a strong Cu-d/O-p interaction. An alternative opportunity to realize this design principle occurs for Mn(+II) compounds, where the p-d orbital interaction occurs dominantly in the fully occupied d^5 majority spin direction of Mn. However, the ability of Mn to change the oxidation state from +II to +III can lead to a small polaron mechanism for hole transport which hinders p-type conductivity. This work addresses the trends of hole self-trapping for MnO between octahedral (rock-salt structure) and tetrahedral coordination (zinc-blende structure). We employ an on-site hole-state potential so to satisfy the generalized Koopmans condition. This approach avoids the well-known difficulty of density-functional calculations to describe correctly the localization of polaronic states, and allows to quantitatively predict the self-trapping energies. We find that the tetrahedrally coordinated Mn is less susceptible to hole self-trapping than the octahedrally coordinated Mn.

Water-induced polaron formation at the pentacene surface: Quantum mechanical molecular mechanics simulations

NASA Astrophysics Data System (ADS)

Cramer, Tobias; Steinbrecher, Thomas; Koslowski, Thorsten; Case, David A.; Biscarini, Fabio; Zerbetto, Francesco

2009-04-01

Water is an omnipresent polar impurity that is expected to be the origin of many electric degradation phenomena observed in organic semiconductors. Here, we describe a microscopic model for polaron formation in the outermost layer of a pentacene crystal due to the polarization of a nearby water layer. The efficient coupling of a classical force field that describes the liquid with a tight-binding model that represents the π system of the organic layer permits the calculation of nanosecond length trajectories. The model predicts that the reorientation of water dipoles stabilizes positive charge carriers on average by 0.6 eV and thus leads to a polaron trap state at the liquid interface. Thermal fluctuations of the water molecules provoke two-dimensional diffusive hopping of the charge carrier parallel to the interface with mobilities of up to 0.6cm2s-1V-1 and lead to an amorphous broadening of the valence-band tail. As a consequence, water-filled nanocavities act as trapping sites in pentacene transistors. Instead, a complete wetting of the organic film is expected to result in fast thermally activated hopping transport. Polaron trapping is thus not expected to be a limiting factor for transistor-based sensors that operate under water.

Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models

NASA Astrophysics Data System (ADS)

Falvo, Cyril

2018-02-01

The theory of linear and non-linear infrared response of vibrational Holstein polarons in one-dimensional lattices is presented in order to identify the spectral signatures of self-trapping phenomena. Using a canonical transformation, the optical response is computed from the small polaron point of view which is valid in the anti-adiabatic limit. Two types of phonon baths are considered: optical phonons and acoustical phonons, and simple expressions are derived for the infrared response. It is shown that for the case of optical phonons, the linear response can directly probe the polaron density of states. The model is used to interpret the experimental spectrum of crystalline acetanilide in the C=O range. For the case of acoustical phonons, it is shown that two bound states can be observed in the two-dimensional infrared spectrum at low temperature. At high temperature, analysis of the time-dependence of the two-dimensional infrared spectrum indicates that bath mediated correlations slow down spectral diffusion. The model is used to interpret the experimental linear-spectroscopy of model α-helix and β-sheet polypeptides. This work shows that the Davydov Hamiltonian cannot explain the observations in the NH stretching range.

Perpetual motion and driven dynamics of a mobile impurity in a quantum fluid

NASA Astrophysics Data System (ADS)

Lychkovskiy, O.

2015-04-01

We study the dynamics of a mobile impurity in a quantum fluid at zero temperature. Two related settings are considered. In the first setting, the impurity is injected in the fluid with some initial velocity v0, and we are interested in its velocity at infinite time, v∞. We derive a rigorous upper bound on | v0-v∞| for initial velocities smaller than the generalized critical velocity. In the limit of vanishing impurity-fluid coupling, this bound amounts to v∞=v0 , which can be regarded as a rigorous proof of the Landau criterion of superfluidity. In the case of a finite coupling, the velocity of the impurity can drop, but not to zero; the bound quantifies the maximal possible drop. In the second setting, a small constant force is exerted upon the impurity. We argue that two distinct dynamical regimes exist—backscattering oscillations of the impurity velocity and saturation of the velocity without oscillations. For fluids with vc L=vs (where vc L and vs are the Landau critical velocity and sound velocity, respectively), the latter regime is realized. For fluids with vc Limpurity, a nonequilibrium quantum phase transition occurring at some critical mass. Our results are equally valid in one, two, and three dimensions.

Polaronic exciton behavior in gas-phase water

NASA Astrophysics Data System (ADS)

Udal'tsov, Alexander V.

2018-03-01

Features of the absorption spectrum of gas-phase water in the energy range 7-10 eV have been considered applying polaronic exciton theory. The interaction of the incident photon generating polaronic exciton in water is described taking into account angular momentum of the electron so that polaronic exciton radii have been estimated in dependence on spin-orbit coupling under proton sharing. The suggested approach admits an estimate of kinetic and rotation energies of the polaronic exciton. As a result sixteen steps of half Compton wavelength, λC/2 = h/(2mec) changing polaronic exciton radius were found consistent with local maxima and shoulders in the spectrum. Thus, the absorption of gas-phase water in the energy range 8.5-10 eV has been interpreted in terms of polaronic exciton rotation mainly coupled with the proton sharing. The incident photon interaction with water is also considered in terms of Compton interaction, when the rotation energy plays a role like the energy loss of the incident photon under Compton scattering. The found symmetry and the other evidence allowed to conclude about polaronic exciton migration under the interaction angle 90°.

Nonadiabatic small-polaron hopping conduction in Li-doped and undoped Bi4Sr3Ca3CuyOx (0<=y<=5)

NASA Astrophysics Data System (ADS)

Mollah, S.; Som, K. K.; Bose, K.; Chakravorty, A. K.; Chaudhuri, B. K.

1992-11-01

Detailed experimental results of temperature- and CuO-concentration-dependent dc conductivities of semiconducting Bi4Sr3Ca3CuyOx (y=0 to 5) and Li-doped Bi4Sr3Ca3-zLizCu4Ox (z=0.1, 0.5, and 1.0) glasses are reported. The variation of activation energy with glass compositions dominates the conductivity. Unlike many glasses with transition-metal ions, a strong preexponential factor containing the ``small-polaron'' tunneling term [exp(-2αR)] is observed. Nonadiabatic small-polaron hopping mechanism is found to be appropriate for explaining the conductivity data of both glass systems. Addition of alkali-metal ions decreases the conductivities and causes appreciable change of some model parameters obtained from least-squares fittings of the experimental data. The overall thermal behavior of the electrical conductivities of the glasses, however, remains unaltered. This indicates that small (less than 10 wt.%) amount of Li or other alkali-metal ions in these glasses acts as a flux to keep the oxygen content fixed in the corresponding glass-ceramic (superconducting) phases. This in turn helps increase the superconducting transition temperature of the glass ceramics and also lower the sintering and melting temperatures of the glasses.

Magnetic Polarons in Anisotropic Quantum Dots

NASA Astrophysics Data System (ADS)

Oszwaldowski, Rafal; Petukhov, Andre; Zutic, Igor

2010-03-01

Tunability of confinement in magnetically-doped quantum dots (QDs) allows to tailor magnetism to an extent not available in bulk semiconductors. Versatile control of magnetic ordering, along with piezomagnetism, has been predicted even at a fixed number of carriers [1]. Recent experiments on colloidal QDs revealed strongly bound magnetic polarons (MPs) [2]. Previous studies of MPs in bulk semiconductors showed that the mean-field theory predicts a spurious magnetic phase transition, which is removed by taking into account spin fluctuations [3]. Here we present our theoretical results for MPs forming in QDs with pronounced magnetic anisotropy, which influences the spin fluctuations. We apply our findings to explain some peculiarities of the magnetic behavior of type-II ZnSe/(Zn,Mn)Te QDs, where magnetic polarons are found to persist to at least 200K [4]. Supported by ONR, AFOSR, and NSF-ECCS CAREER. [4pt] [1] R. M. Abolfath, A. G. Petukhov, and I. Zutic, Phys. Rev. Lett. 101, 207202 (2008); I. Zutic and A. G. Petukhov, Nature Mater.4, 623 (2009). [0pt] [2] R. Beaulac et al., Science 325, 973 (2009). [0pt] [3] T. Dietl and J. Spalek, Phys. Rev. Lett. 48, 355 (1982). [0pt] [4] I. R. Sellers, R. Oszwaldowski, et al., preprint; I. R. Sellers et al., Phys. Rev. Lett. 100, 136405 (2008).

The effect of interface hopping on inelastic scattering of oppositely charged polarons in polymers

NASA Astrophysics Data System (ADS)

Di, Bing; Wang, Ya-Dong; Zhang, Ya-Lin; An, Zhong

2013-06-01

The inelastic scattering of oppositely charge polarons in polymer heterojunctions is believed to be of fundamental importance for the light-emitting and transport properties of conjugated polymers. Based on the tight-binding SSH model, and by using a nonadiabatic molecular dynamic method, we investigate the effects of interface hopping on inelastic scattering of oppositely charged polarons in a polymer heterojunction. It is found that the scattering processes of the charge and lattice defect depend sensitively on the hopping integrals at the polymer/polymer interface when the interface potential barrier and applied electric field strength are constant. In particular, at an intermediate electric field, when the interface hopping integral of the polymer/polymer heterojunction material is increased beyond a critical value, two polarons can combine to become a lattice deformation in one of the two polymer chains, with the electron and the hole bound together, i.e., a self-trapped polaron—exciton. The yield of excitons then increases to a peak value. These results show that interface hopping is of fundamental importance and facilitates the formation of polaron—excitons.

Impurity effects on ionic-liquid-based supercapacitors

NASA Astrophysics Data System (ADS)

Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

2017-02-01

Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. By comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

Impurity effects on ionic-liquid-based supercapacitors

DOE PAGES

Liu, Kun; Lian, Cheng; Henderson, Douglas; ...

2016-12-27

Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface ofmore » a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. As a result, by comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.« less

Strong influence of polaron-polaron interaction on the magnetoresistance effect in La0.7A0.3MnO3 thin films

NASA Astrophysics Data System (ADS)

Zhang, Haijuan; Wang, Kuidong; Zhang, Yuanyuan; Dong, Wenxia; Chen, Long; Tang, Xiaodong; Chen, Jie

2017-11-01

The colossal magnetoresistance effect endows La0.7A0.3MnO3 manganites distinctive fascination. Both theoretical and experimental studies demonstrated that the interplay among polarons could significantly influence magnetoresistance. However, the underlying microscopic mechanism of the influence remains elusive due to the lack of experimental evidences. Utilizing ultrafast optical spectroscopy to track the polaron dynamics around Curie temperatures, we observed a diverse two-step recovery process in three sibling manganite thin films with various magnetoresistance effects and Curie temperatures, while the slow step was proposed to be the formation evolution of correlated polarons through the polaron-polaron interaction. Polarons in La0.7Ca0.3MnO3 equilibrate much faster than those in La0.7(Ca0.58Sr0.42)0.3MnO3 and La0.7Sr0.3MnO3, indicating a comparatively tighter interaction between polarons and subsequently a stronger magnetoresistance effect.

Polaron spin echo envelope modulations in an organic semiconducting polymer

DOE PAGES

Mkhitaryan, V. V.; Dobrovitski, V. V.

2017-06-01

Here, we present a theoretical analysis of the electron spin echo envelope modulation (ESEEM) spectra of polarons in semiconducting π -conjugated polymers. We show that the contact hyperfine coupling and the dipolar interaction between the polaron and the proton spins give rise to different features in the ESEEM spectra. Our theory enables direct selective probe of different groups of nuclear spins, which affect the polaron spin dynamics. Namely, we demonstrate how the signal from the distant protons (coupled to the polaron spin via dipolar interactions) can be distinguished from the signal coming from the protons residing on the polaron sitemore » (coupled to the polaron spin via contact hyperfine interaction). We propose a method for directly probing the contact hyperfine interaction, that would enable detailed study of the polaron orbital state and its immediate environment. Lastly, we also analyze the decay of the spin echo modulation, and its connection to the polaron transport.« less

Polaron-electron assisted giant dielectric dispersion in SrZrO{sub 3} high-k dielectric

DOE Office of Scientific and Technical Information (OSTI.GOV)

Borkar, Hitesh; Barvat, Arun; Pal, Prabir

2016-06-07

The SrZrO{sub 3} is a well known high-k dielectric constant (∼22) and high optical bandgap (∼5.8 eV) material and one of the potential candidates for future generation nanoelectronic logic elements (8 nm node technology) beyond silicon. Its dielectric behavior is fairly robust and frequency independent till 470 K; however, it suffers a strong small-polaron based electronic phase transition (T{sub e}) linking 650 to 750 K. The impedance spectroscopy measurements revealed the presence of conducting grains and grain boundaries at elevated temperature which provide energetic mobile charge carriers with activation energy in the range of 0.7 to 1.2 eV supporting the oxygen ions and proton conduction.more » X-ray photoemission spectroscopy measurements suggest the presence of weak non-stoichiometric O{sup 2−} anions and hydroxyl species bound to different sites at the surface and bulk. These thermally activated charge carriers at elevated temperature significantly contribute to the polaronic based dielectric anomaly and conductivity. Our dielectric anomaly supports pseudo phase transition due to high degree of change in ZrO{sub 6} octahedral angle in the temperature range of 650–750 K, where electron density and phonon vibration affect the dielectric and conductivity properties.« less

Effects of compositional defects on small polaron hopping in micas.

PubMed

Rosso, Kevin M; Ilton, Eugene S

2005-06-22

Hartree-Fock calculations and electron transfer (ET) theory were used to model the effects of compositional defects on ET in the brucite-like octahedral sheet of mica. ET was modeled as an Fe(IIIII) valence interchange reaction across shared octahedral edges of the M2-M2 iron sublattice. The model entails the hopping of localized electrons and small polaron behavior. Hartree-Fock calculations indicate that substitution of F for structural OH bridges increases the reorganization energy lambda, decreases the electronic coupling matrix element V(AB), and thereby substantially decreases the hopping rate. The lambda increase arises from modification of the metal-ligand bond force constants, and the V(AB) decrease arises from reduction of superexchange interaction through anion bridges. Deprotonation of an OH bridge, consistent with a possible mechanism of maintaining charge neutrality during net oxidation, yields a net increase in the ET rate. Although substitution of Al or Mg for Fe in M1 sites distorts the structure of adjacent Fe-occupied M2 sites, the distortion has little net impact on ET rates through these M2 sites. Hence the main effect of Al or Mg substitution for Fe, should it occur in the M2 sublattice, is to block ET pathways. Collectively, these findings pave the way for larger-scale oxidation/reduction models to be constructed for realistic, compositionally diverse micas.

Dynamics of Polarons in Organic Conjugated Polymers with Side Radicals.

PubMed

Liu, J J; Wei, Z J; Zhang, Y L; Meng, Y; Di, B

2017-03-16

Based on the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model, and using the molecular dynamics method, we discuss the dynamics of electron and hole polarons propagating along a polymer chain, as a function of the distance between side radicals and the magnitude of the transfer integrals between the main chain and the side radicals. We first discuss the average velocities of electron and hole polarons as a function of the distance between side radicals. It is found that the average velocities of the electron polarons remain almost unchanged, while the average velocities of hole polarons decrease significantly when the radical distance is comparable to the polaron width. Second, we have found that the average velocities of electron polarons decrease with increasing transfer integral, but the average velocities of hole polarons increase. These results may provide a theoretical basis for understanding carriers transport properties in polymers chain with side radicals.

Impurity-induced states in superconducting heterostructures

NASA Astrophysics Data System (ADS)

Liu, Dong E.; Rossi, Enrico; Lutchyn, Roman M.

2018-04-01

Heterostructures allow the realization of electronic states that are difficult to obtain in isolated uniform systems. Exemplary is the case of quasi-one-dimensional heterostructures formed by a superconductor and a semiconductor with spin-orbit coupling in which Majorana zero-energy modes can be realized. We study the effect of a single impurity on the energy spectrum of superconducting heterostructures. We find that the coupling between the superconductor and the semiconductor can strongly affect the impurity-induced states and may induce additional subgap bound states that are not present in isolated uniform superconductors. For the case of quasi-one-dimensional superconductor/semiconductor heterostructures we obtain the conditions for which the low-energy impurity-induced bound states appear.

Chiral plaquette polaron theory of cuprate superconductivity

NASA Astrophysics Data System (ADS)

Tahir-Kheli, Jamil; Goddard, William A., III

2007-07-01

Ab initio density functional calculations on explicitly doped La2-xSrxCuO4 find that doping creates localized holes in out-of-plane orbitals. A model for cuprate superconductivity is developed based on the assumption that doping leads to the formation of holes on a four-site Cu plaquette composed of the out-of-plane A1 orbitals apical Opz , planar Cud3z2-r2 , and planar Opσ . This is in contrast to the assumption of hole doping into planar Cudx2-y2 and Opσ orbitals as in the t-J model. Allowing these holes to interact with the d9 spin background leads to chiral polarons with either a clockwise or anticlockwise charge current. When the polaron plaquettes percolate through the crystal at x≈0.05 for La2-xSrxCuO4 , a Cudx2-y2 and planar Opσ band is formed. The computed percolation doping of x≈0.05 equals the observed transition to the “metallic” and superconducting phase for La2-xSrxCuO4 . Spin exchange Coulomb repulsion with chiral polarons leads to d -wave superconducting pairing. The equivalent of the Debye energy in phonon superconductivity is the maximum energy separation between a chiral polaron and its time-reversed partner. This energy separation is on the order of the antiferromagnetic spin coupling energy, Jdd˜0.1eV , suggesting a higher critical temperature. An additive skew-scattering contribution to the Hall effect is induced by chiral polarons and leads to a temperature dependent Hall effect that fits the measured values for La2-xSrxCuO4 . The integrated imaginary susceptibility, observed by neutron spin scattering, satisfies ω/T scaling due to chirality and spin-flip scattering of polarons along with a uniform distribution of polaron energy splittings. The derived functional form is compatible with experiments. The static spin structure factor for chiral spin coupling of the polarons to the undoped antiferromagnetic Cud9 spins is computed for classical spins on large two-dimensional lattices and is found to be incommensurate with a

Holstein polaron in a valley-degenerate two-dimensional semiconductor.

PubMed

Kang, Mingu; Jung, Sung Won; Shin, Woo Jong; Sohn, Yeongsup; Ryu, Sae Hee; Kim, Timur K; Hoesch, Moritz; Kim, Keun Su

2018-05-28

Two-dimensional (2D) crystals have emerged as a class of materials with tunable carrier density 1 . Carrier doping to 2D semiconductors can be used to modulate many-body interactions 2 and to explore novel composite particles. The Holstein polaron is a small composite particle of an electron that carries a cloud of self-induced lattice deformation (or phonons) 3-5 , which has been proposed to play a key role in high-temperature superconductivity 6 and carrier mobility in devices 7 . Here we report the discovery of Holstein polarons in a surface-doped layered semiconductor, MoS 2 , in which a puzzling 2D superconducting dome with the critical temperature of 12 K was found recently 8-11 . Using a high-resolution band mapping of charge carriers, we found strong band renormalizations collectively identified as a hitherto unobserved spectral function of Holstein polarons 12-18 . The short-range nature of electron-phonon (e-ph) coupling in MoS 2 can be explained by its valley degeneracy, which enables strong intervalley coupling mediated by acoustic phonons. The coupling strength is found to increase gradually along the superconducting dome up to the intermediate regime, which suggests a bipolaronic pairing in the 2D superconductivity.

Crossover from Polaronic to Magnetically Phase-Separated Behavior in La1-xSrxCoO3

NASA Astrophysics Data System (ADS)

Phelan, D.; El Khatib, S.; Wang, S.; Barker, J.; Zhao, J.; Zheng, H.; Mitchell, J. F.; Leighton, C.

2013-03-01

Dilute hole-doping in La1-xSrxCoO3 leads to the formation of ``spin-state polarons'' where a non-zero spin-state is stabilized on the nearest Co3+ ions surrounding a hole. Here, we discuss the development of electronic/magnetic properties of this system from non-magnetic x=0, through the regime of spin-state polarons, and into the region where longer-range spin correlations and phase separation develop. We present magnetometry, transport, heat capacity, and small-angle neutron scattering (SANS) on single crystals. Magnetometry indicates a crossover with x from Langevin-like behavior (polaronic) to a state with a freezing temperature and finite coercivity. Fascinating correlations with this behavior are seen in transport measurements, the evolution from polaronic to clustered states being accompanied by a crossover from Mott variable range hopping to intercluster hopping. SANS data shows Lorentzian scattering from short-range ferromagnetic clusters first emerging around x = 0.03 with correlation lengths of order two unit cells. We argue that this system provides a unique opportunity to understand in detail the crossover from polaronic to truly phase-separated states.

Polarons in acetanilide

NASA Astrophysics Data System (ADS)

Scott, Alwyn C.; Bigio, Irving J.; Johnston, Clifford T.

1989-06-01

The best available data are presented of the integrated intensity of the 1650-cm-1 band in crystalline acetanilide as a function of temperature. A concise theory of polaron states is presented and used to interpret the data.

Polarons in acetanilide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scott, A. C.; Bigio, I. J.; Johnston, C. T.

1989-06-15

The best available data are presented of the integrated intensity of the1650-cm/sup /minus/1/ band in crystalline acetanilide as a function oftemperature. A concise theory of polaron states is presented and used tointerpret the data.

Spectrally resolved hyperfine interactions between polaron and nuclear spins in organic light emitting diodes: Magneto-electroluminescence studies

NASA Astrophysics Data System (ADS)

Crooker, S. A.; Liu, F.; Kelley, M. R.; Martinez, N. J. D.; Nie, W.; Mohite, A.; Nayyar, I. H.; Tretiak, S.; Smith, D. L.; Ruden, P. P.

2014-10-01

We use spectrally resolved magneto-electroluminescence (EL) measurements to study the energy dependence of hyperfine interactions between polaron and nuclear spins in organic light-emitting diodes. Using layered devices that generate bright exciplex emission, we show that the increase in EL emission intensity I due to small applied magnetic fields of order 100 mT is markedly larger at the high-energy blue end of the EL spectrum (ΔI/I ˜ 11%) than at the low-energy red end (˜4%). Concurrently, the widths of the magneto-EL curves increase monotonically from blue to red, revealing an increasing hyperfine coupling between polarons and nuclei and directly providing insight into the energy-dependent spatial extent and localization of polarons.

Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials

DOE PAGES

Neukirch, Amanda J.; Nie, Wanyi; Blancon, Jean-Christophe; ...

2016-05-25

Solution-processed organometallic perovskites have rapidly developed into a top candidate for the active layer of photovoltaic devices. In spite of the remarkable progress associated with perovskite materials, many questions about the fundamental photophysical processes taking place in these devices, remain open. High on the list of unexplained phenomena are very modest mobilities despite low charge carrier effective masses. Moreover, experiments elucidate unique degradation of photocurrent affecting stable operation of perovskite solar cells. These puzzles suggest that, while ionic hybrid perovskite devices may have efficiencies on par with conventional Si and GaAs devices, they exhibit more complicated charge transport phenomena. Wemore » report the results from an in-depth computational study of small polaron formation, electronic structure, charge density, and reorganization energies using both periodic boundary conditions and isolated structures. Using the hybrid density functional theory, we found that volumetric strain in a CsPbI 3 cluster creates a polaron with binding energy of around 300 and 900 meV for holes and electrons, respectively. In the MAPbI 3 (MA = CH 3NH 3) cluster, both volumetric strain and MA reorientation effects lead to larger binding energies at around 600 and 1300 meV for holes and electrons, respectively. Such large reorganization energies suggest appearance of small polarons in organometallic perovskite materials. Furthermore, the fact that both volumetric lattice strain and MA molecular rotational degrees of freedom can cooperate to create and stabilize polarons indicates that in order to mitigate this problem, formamidinium (FA = HC(NH 2) 2) and cesium (Cs) based crystals and alloys, are potentially better materials for solar cell and other optoelectronic applications.« less

Screening effect on the polaron by surface plasmons

NASA Astrophysics Data System (ADS)

Xu, Xiaoying; Xu, Xiaoshan; Seal, Katyayani; Guo, Hangwen; Shen, Jian; Low Dimensional Materials Physics, Oak Ridge National Lab Team; University of Tennessee Team; Physics Department, Fudan University Team

2011-03-01

Surface plasmons occur when the conduction electrons at a metal/dielectric interface resonantly interact with external electromagnetic fields. While surface plasmons in vicinity of a polaron in the dielectric material, a strong screening effect on polaron characteristics is introduced. In this work, we observed the reduction of polarons in multiferroic LuFe2O4, which is mainly contributed by surface plasmons. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Observation of Spin-Polarons in a strongly interacting Fermi liquid

NASA Astrophysics Data System (ADS)

Zwierlein, Martin

2009-03-01

We have observed spin-polarons in a highly imbalanced mixture of fermionic atoms using tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom ``dressed'' with a spin up cloud constitutes the spin-polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The narrow width signals a long lifetime of the spin-polaron, much longer than the collision rate with spin up atoms, as it must be for a proper quasi-particle. The peak position allows to directly measure the polaron energy. The broad pedestal at high energies reveals physics at short distances and is thus ``molecule-like'': It is exactly matched by the spin up spectra. The comparison with the area under the polaron peak allows to directly obtain the quasi-particle weight Z. We observe a smooth transition from polarons to molecules. At a critical interaction strength of 1/kFa = 0.7, the polaron peak vanishes and spin up and spin down spectra exactly match, signalling the formation of molecules. This is the same critical interaction strength found earlier to separate a normal Fermi mixture from a superfluid molecular Bose-Einstein condensate. The spin-polarons determine the low-temperature phase diagram of imbalanced Fermi mixtures. In principle, polarons can interact with each other and should, at low enough temperatures, form a superfluid of p-wave pairs. We will present a first indication for interactions between polarons.

Quantum vibrational polarons: Crystalline acetanilide revisited

NASA Astrophysics Data System (ADS)

Hamm, Peter; Edler, Julian

2006-03-01

We discuss a refined theoretical description of the peculiar spectroscopy of crystalline acetanilide (ACN). Acetanilide is a molecular crystal with quasi-one-dimensional chains of hydrogen-bonded units, which is often regarded as a model system for the vibrational spectroscopy of proteins. In linear spectroscopy, the CO stretching (amide I) band of ACN features a double-peak structure, the lower of which shows a pronounced temperature dependence which has been discussed in the context of polaron theory. In nonlinear spectroscopy, both of these peaks respond distinctly differently. The lower-frequency band exhibits the anharmonicity expected from polaron theory, while the higher-frequency band responds as if it were quasiharmonic. We have recently related the response of the higher-frequency band to that of a free exciton [J. Edler and P. Hamm, J. Chem. Phys. 117, 2415 (2002)]. However, as discussed in the present paper, the free exciton is not an eigenstate of the full quantum version of the Holstein polaron Hamiltonian, which is commonly used to describe these phenomena. In order to resolve this issue, we present a numerically exact solution of the Holstein polaron Hamiltonian in one dimension (1D) and 3D. In 1D, we find that the commonly used displaced oscillator picture remains qualitatively correct, even for relatively large exciton coupling. However, the result is not in agreement with the experiment, as it fails to explain the free-exciton band. In contrast, when taking into account the 3D nature of crystalline acetanilide, certain parameter regimes exist where the displaced oscillator picture breaks down and states appear in the spectrum that indeed exhibit the characteristics of a free exciton. The appearance of these states is a speciality of vibrational polarons, whose source of exciton coupling is transition dipole coupling which is expected to have opposite signs of interchain and intrachain coupling.

Diagrammatic Monte Carlo study of Fröhlich polaron dispersion in two and three dimensions

NASA Astrophysics Data System (ADS)

Hahn, Thomas; Klimin, Sergei; Tempere, Jacques; Devreese, Jozef T.; Franchini, Cesare

2018-04-01

We present results for the solution of the large polaron Fröhlich Hamiltonian in 3 dimensions (3D) and 2 dimensions (2D) obtained via the diagrammatic Monte Carlo (DMC) method. Our implementation is based on the approach by Mishchenko [A. S. Mishchenko et al., Phys. Rev. B 62, 6317 (2000), 10.1103/PhysRevB.62.6317]. Polaron ground state energies and effective polaron masses are successfully benchmarked with data obtained using Feynman's path integral formalism. By comparing 3D and 2D data, we verify the analytically exact scaling relations for energies and effective masses from 3 D →2 D , which provides a stringent test for the quality of DMC predictions. The accuracy of our results is further proven by providing values for the exactly known coefficients in weak- and strong-coupling expansions. Moreover, we compute polaron dispersion curves which are validated with analytically known lower and upper limits in the small-coupling regime and verify the first-order expansion results for larger couplings, thus disproving previous critiques on the apparent incompatibility of DMC with analytical results and furnishing useful reference for a wide range of coupling strengths.

Impurity in a Bose-Einstein condensate: Study of the attractive and repulsive branch using quantum Monte Carlo methods

NASA Astrophysics Data System (ADS)

Ardila, L. A. Peña; Giorgini, S.

2015-09-01

We investigate the properties of an impurity immersed in a dilute Bose gas at zero temperature using quantum Monte Carlo methods. The interactions between bosons are modeled by a hard-sphere potential with scattering length a , whereas the interactions between the impurity and the bosons are modeled by a short-range, square-well potential where both the sign and the strength of the scattering length b can be varied by adjusting the well depth. We characterize the attractive and the repulsive polaron branch by calculating the binding energy and the effective mass of the impurity. Furthermore, we investigate the structural properties of the bath, such as the impurity-boson contact parameter and the change of the density profile around the impurity. At the unitary limit of the impurity-boson interaction, we find that the effective mass of the impurity remains smaller than twice its bare mass, while the binding energy scales with ℏ2n2 /3/m , where n is the density of the bath and m is the common mass of the impurity and the bosons in the bath. The implications for the phase diagram of binary Bose-Bose mixtures at low concentrations are also discussed.

Appearance of small polaron hopping conduction in iron modified cobalt lithium bismuth borate glasses

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahiya, M. S.; Khasa, S., E-mail: skhasa@yahoo.com; Yadav, Arti

2016-05-23

Lithium bismuth borate glasses containing different amounts of cobalt and iron oxides having chemical composition xFe{sub 2}O{sub 3}•(20-x)CoO•30Li{sub 2}O•10Bi{sub 2}O{sub 3}•40B{sub 2}O{sub 3} (x = 0, 5, 10, 15 and 20 mol% abbreviated as CFLBB1-5 respectively) prepared via melt quench technique have been investigated for their dc electrical conductivity. The amorphous nature of prepared glasses has been confirmed through X-ray diffraction measurements. The dc electrical conductivity has been analyzed by applying Mott’s small polaron hopping model. Activation energies corresponding to lower and higher temperature region have been evaluated. The iron ion concentration (N), mean spacing between iron ions (R) and polaronmore » radius (R{sub p}) has been evaluated using the values of phonon radius (R{sub ph}) and Debye temperature (θ{sub D}). The glass sample without iron (CFLBB1) shows ionic conductivity but the incorporation of iron in the glass matrix results in the appearance of electronic conductivity.« less

Polaronic Effect on Electrical Conductivity and Thermoelectric Power in Ga(Cu)V4S8

NASA Astrophysics Data System (ADS)

Naik, I.

2018-01-01

Polycrystalline V4-cluster compounds of GaV4S8 and its derivatives Ga0.90 Cu0.10V4S8 and Ga0.90Cu0.20V4S8 have been prepared at 800°C by solid-state reaction method. Although the cubic-rhombohedral phase transformation at 45 K was found to be absent in the derivatives of GaV4S8, low-temperature hopping conduction occurred in all the materials. In the present context, we explain the conduction mechanism for all the materials using polaron theory. The polaron size was found to be large above 260 K but small below 260 K in GaV4S8, as confirmed by the Seebeck coefficient. From the activation energies and polaron size, the anomaly at 260 K is interpreted as associated with crossover from thermally activated to nearest-neighbor hopping upon cooling.

Mapping polaronic states and lithiation gradients in individual V2O5 nanowires

PubMed Central

De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng; Parija, Abhishek; Jaye, Cherno; Wangoh, Linda; Wang, Jian; Fischer, Daniel A.; Piper, Louis F. J.; Prendergast, David; Banerjee, Sarbajit

2016-01-01

The rapid insertion and extraction of Li ions from a cathode material is imperative for the functioning of a Li-ion battery. In many cathode materials such as LiCoO2, lithiation proceeds through solid-solution formation, whereas in other materials such as LiFePO4 lithiation/delithiation is accompanied by a phase transition between Li-rich and Li-poor phases. We demonstrate using scanning transmission X-ray microscopy (STXM) that in individual nanowires of layered V2O5, lithiation gradients observed on Li-ion intercalation arise from electron localization and local structural polarization. Electrons localized on the V2O5 framework couple to local structural distortions, giving rise to small polarons that serves as a bottleneck for further Li-ion insertion. The stabilization of this polaron impedes equilibration of charge density across the nanowire and gives rise to distinctive domains. The enhancement in charge/discharge rates for this material on nanostructuring can be attributed to circumventing challenges with charge transport from polaron formation. PMID:27349567

Mapping polaronic states and lithiation gradients in individual V 2O 5 nanowires

DOE PAGES

De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng; ...

2016-06-28

The rapid insertion and extraction of Li ions from a cathode material is imperative for the functioning of a Li-ion battery. In many cathode materials such as LiCoO 2 , lithiation proceeds through solid-solution formation, whereas in other materials such as LiFePO 4 lithiation/delithiation is accompanied by a phase transition between Li-rich and Li-poor phases. We demonstrate using scanning transmission X-ray microscopy (STXM) that in individual nanowires of layered V 2 O 5 , lithiation gradients observed on Li-ion intercalation arise from electron localization and local structural polarization. Electrons localized on the V 2 O 5 framework couple to localmore » structural distortions, giving rise to small polarons that serves as a bottleneck for further Li-ion insertion. The stabilization of this polaron impedes equilibration of charge density across the nanowire and gives rise to distinctive domains. The enhancement in charge/discharge rates for this material on nanostructuring can be attributed to circumventing challenges with charge transport from polaron formation.« less

Effect of magnetic field on the donor impurity in CdTe/Cd1-xMnxTe quantum well wire

NASA Astrophysics Data System (ADS)

Kalpana, P.; Reuben, A. Merwyn Jasper D.; Nithiananthi, P.; Jayakumar, K.

2016-05-01

The donor impurity binding energy in CdTe / Cd1-xMnxTe QWW with square well confinement along x - direction and parabolic confinement along y - direction under the influence of externally applied magnetic field has been computed using variational principle in the effective mass approximation. The spin polaronic shift has also been computed. The results are presented and discussed.

Tunneling interstitial impurity in iron-chalcogenide-based superconductors

NASA Astrophysics Data System (ADS)

Huang, Huaixiang; Zhang, Degang; Gao, Yi; Ren, Wei; Ting, C. S.

2016-02-01

A pronounced local in-gap zero-energy bound state (ZBS) has been observed by recent scanning tunneling microscopy experiments on the interstitial Fe impurity (IFI) and its nearest-neighboring sites in an FeTe0.5Se0.5 superconducting (SC) compound. By introducing an impurity mechanism, the so-called tunneling impurity, and based on the Bogoliubov-de Gennes equations, we investigate the low-lying energy states of the IFI and the underlying Fe plane. The calculations are performed in the presence as well as in the absence of a magnetic field. We find the IFI-induced ZBS does not shift or split in a magnetic field as long as the tunneling parameter between the IFI and the Fe plane is sufficiently small and the Fe plane is deep in the SC state. Our results are in good agreement with experiments. We also show that in the underdoped cases, modulation of the spin density wave or charge density wave will suppress the intensity of the ZBS on the Fe plane in a vortex state.

Perpetual motion of a mobile impurity in a one-dimensional quantum gas

NASA Astrophysics Data System (ADS)

Lychkovskiy, O.

2014-03-01

Consider an impurity particle injected in a degenerate one-dimensional gas of noninteracting fermions (or, equivalently, Tonks-Girardeau bosons) with some initial momentum p0. We examine the infinite-time value of the momentum of the impurity, p∞, as a function of p0. A lower bound on |p∞(p0)| is derived under fairly general conditions. The derivation, based on the existence of the lower edge of the spectrum of the host gas, does not resort to any approximations. The existence of such bound implies the perpetual motion of the impurity in a one-dimensional gas of noninteracting fermions or Tonks-Girardeau bosons at zero temperature. The bound admits an especially simple and useful form when the interaction between the impurity and host particles is everywhere repulsive.

Polaron theory of high- Tc superconductors

NASA Astrophysics Data System (ADS)

Alexandrov, A. S.

1989-05-01

It is shown that the ordinary electron-phonon interaction can produce a high Tc as a result of the polaron narrowing of the band, which is not considered by the traditional theory of strong-coupling superconductors based on Migdal-Eliashberg equations, which are violated even in the range of moderate values λ ⪖1. Numerous experimental data are discussed which seem to favour a phonon-mediated attraction, polaron mass enhancement, narrow band and nonadiabatic motion of carriers and charged Bose-like excitations in high Tc metallic oxides.

Polaron melting and ordering as key mechanisms for colossal resistance effects in manganites

PubMed Central

Jooss, Ch.; Wu, L.; Beetz, T.; Klie, R. F.; Beleggia, M.; Schofield, M. A.; Schramm, S.; Hoffmann, J.; Zhu, Y.

2007-01-01

Polarons, the combined motion of electrons in a cloth of their lattice distortions, are a key transport feature in doped manganites. To develop a profound understanding of the colossal resistance effects induced by external fields, the study of polaron correlations and the resulting collective polaron behavior, i.e., polaron ordering and transition from polaronic transport to metallic transport is essential. We show that static long-range ordering of Jahn–Teller polarons forms a polaron solid which represents a new type of charge and orbital ordered state. The related noncentrosymmetric lattice distortions establish a connection between colossal resistance effects and multiferroic properties, i.e., the coexistence of ferroelectric and antiferromagnetic ordering. Colossal resistance effects due to an electrically induced polaron solid–liquid transition are directly observed in a transmission electron microscope with local electric stimulus applied in situ using a piezo-controlled tip. Our results shed light onto the colossal resistance effects in magnetic field and have a strong impact on the development of correlated electron-device applications such as resistive random access memory (RRAM). PMID:17699633

Influence of lithium vacancies on the polaronic transport in olivine phosphate structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Murugavel, Sevi, E-mail: murug@physics.du.ac.in; Sharma, Monika; Shahid, Raza

2016-01-28

Intercalation and deintercalation of lithium ions in cathode materials are of principal to the operation of current rechargeable lithium ion batteries. The performance of lithium ion batteries highly relies on the active cathode material which includes cell potential, power/energy density, capacity, etc. An important issue in this class of material is to resolve the factors governing the electron and ion transport in olivine phosphate structure. In this class of material, there is still an open debate on the mechanism of charge transport including both polarons and lithium ions. On the one hand, this is due to the large disparity betweenmore » the experimental results and the theoretical model predictions. On the other hand, this is also due to the lack of precise experimental measurement without any parasitic phases in a given cathode material. Here, we present the polaronic conduction in lithiated triphylite LiFePO{sub 4} (LFP) and delithiated heterosite FePO{sub 4} (FP) by means of broadband ac impedance spectroscopy over wide range temperatures and frequency. It is found that the LFP phase possess two orders of higher polaronic conductivity than FP phase despite having similar mobility of polarons in both phases. We show that the differences in the polaronic conductivity of two phases are due to the significant differences in concentration of polarons. It is found that the formation energy of polarons in individual phases is mainly determined by the corresponding defect state associated with it. The temperature dependent dc conductivity has been analyzed within the framework of Mott model of polaronic conduction and explored the origin of polaronic conduction mechanism in this class of material.« less

Photophysics of the geminate polaron-pair state in copper phthalocyanine organic photovoltaic blends: evidence for enhanced intersystem crossing.

PubMed

Snedden, Edward W; Monkman, Andrew P; Dias, Fernando B

2013-04-04

Geminate polaron-pair recombination directly to the triplet state of the small dye molecule copper(II) 1,4,8,11,15,18,22,25-octabutoxy-29H,31H- phthalocyanine (CuPC) and exciton trapping in CuPC domains, combine to reduce the internal quantum efficiency of free polaron formation in the bulk-heterojunction blends of CuPC doped with [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) as the electron acceptor. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Small polaronic hole hopping mechanism and Maxwell-Wagner relaxation in NdFeO3

NASA Astrophysics Data System (ADS)

Ahmad, I.; Akhtar, M. J.; Younas, M.; Siddique, M.; Hasan, M. M.

2012-10-01

In the modern micro-electronics, transition metal oxides due to their colossal values of dielectric permittivity possess huge potential for the development of capacitive energy storage devices. In the present work, the dielectric permittivity and the effects of temperature and frequency on the electrical transport properties of polycrystalline NdFeO3, prepared by solid state reaction method, are discussed. Room temperature Mossbauer spectrum confirms the phase purity, octahedral environment for Fe ion, and high spin state of Fe3+ ion. From the impedance spectroscopic measurements, three relaxation processes are observed, which are related to grains, grain boundaries (gbs), and electrode-semiconductor contact in the measured temperature and frequency ranges. Decrease in resistances and relaxation times of the grains and grain boundaries with temperature confirms the involvement of thermally activated conduction mechanisms. Same type of charge carriers (i.e., small polaron hole hopping) have been found responsible for conduction and relaxation processes through the grain and grain boundaries. The huge value of the dielectric constant (˜8 × 103) at high temperature and low frequency is correlated to the Maxwell-Wagner relaxation due to electrode-sample contact.

Tight-Binding Description of Impurity States in Semiconductors

ERIC Educational Resources Information Center

Dominguez-Adame, F.

2012-01-01

Introductory textbooks in solid state physics usually present the hydrogenic impurity model to calculate the energy of carriers bound to donors or acceptors in semiconductors. This model treats the pure semiconductor as a homogeneous medium and the impurity is represented as a fixed point charge. This approach is only valid for shallow impurities…

Fingerprints of spin-orbital polarons and of their disorder in the photoemission spectra of doped Mott insulators with orbital degeneracy

NASA Astrophysics Data System (ADS)

Avella, Adolfo; Oleś, Andrzej M.; Horsch, Peter

2018-04-01

We explore the effects of disordered charged defects on the electronic excitations observed in the photoemission spectra of doped transition metal oxides in the Mott insulating regime by the example of the R1 -xCaxVO3 perovskites, where R = La, ⋯, Lu. A fundamental characteristic of these vanadium d2 compounds with partly filled t2 g valence orbitals is the persistence of spin and orbital order up to high doping, in contrast to the loss of magnetic order in high-Tc cuprates at low defect concentration. We study the disordered electronic structure of such doped Mott-Hubbard insulators within the unrestricted Hartree-Fock approximation and, as a result, manage to explain the spectral features that occur in photoemission and inverse photoemission. In particular, (i) the atomic multiplet excitations in the inverse photoemission spectra and the various defect-related states and satellites are qualitatively well reproduced, (ii) a robust Mott gap survives up to large doping, and (iii) we show that the defect states inside the Mott gap develop a soft gap at the Fermi energy. The soft defect-states gap, which separates the highest occupied from the lowest unoccupied states, can be characterized by a shape and a scale parameter extracted from a Weibull statistical sampling of the density of states near the chemical potential. These parameters provide a criterion and a comprehensive schematization for the insulator-metal transition in disordered systems. Our results provide clear indications that doped holes are bound to charged defects and form small spin-orbital polarons whose internal kinetic energy is responsible for the opening of the soft defect-states gap. We show that this kinetic gap survives disorder fluctuations of defects and is amplified by the long-range electron-electron interactions, whereas we observe a Coulomb singularity in the atomic limit. The small size of spin-orbital polarons is inferred by an analysis of the inverse participation ratio and by

Donor states in a semimagnetic Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well

NASA Astrophysics Data System (ADS)

Kalpana, Panneer Selvam; Nithiananthi, Perumal; Jayakumar, Kalyanasundaram

2017-02-01

The theoretical investigation has been carried out on the binding energy of donor associated with the electrons confined in a Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well (DQW) as a function of central barrier width for various well dimensions and impurity locations in the barrier and the well. The magnetic field can act as a tool to continuously change the interwell coupling inside this DQW systems and its effect on donor binding has also been studied. Moreover, the polaronic corrections, which is due to the strong exchange interaction between the magnetic moment of Mn2+ ion and the spin of the confined carrier, to the binding energy of the hydrogenic donor impurity has also been estimated with and without the application of magnetic field. The binding energy of the donor impurity is determined by solving the Schrodinger equation variationally in the effective mass approximation and the effect due to Bound Magnetic Polaron (BMP) is included using mean field theory with the modified Brillouin function. The results are reported and discussed.

Phase-breaking effect on polaron transport in organic conjugated polymers

DOE PAGES

Meng, Ruixuan; Yin, Sun; Zheng, Yujun; ...

2017-06-15

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, withmore » a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.« less

Phase-breaking effect on polaron transport in organic conjugated polymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meng, Ruixuan; Yin, Sun; Zheng, Yujun

Despite intense investigations and many accepted viewpoints on theory and experiment, the coherent and incoherent carrier transport in organic semiconductors remains an unsettled topic due to the strong electron-phonon coupling. Based on the tight-binding Su-Schrieffer-Heeger (SSH) model combined with a non-adiabatic dynamics method, we study the effect of phase-breaking on polaron transport by introducing a group of phase-breaking factors into π-electron wave-functions in organic conjugated polymers. Two approaches are applied: the modification of the transfer integral and the phase-breaking addition to the wave-function. Within the former, it is found that a single site phase-breaking can trap a polaron. However, withmore » a larger regular phase-breaking a polaron becomes more delocalized and lighter. Additionally, a group of disordered phase-breaking factors can make the polaron disperse in transport process. Within the latter approach, we show that the phase-breaking can render the delocalized state in valence band discrete and the state in the gap more localized. Consequently, the phase-breaking frequency and intensity can reduce the stability of a polaron. Furthermore, the phase-breaking in organic systems is the main factor that degrades the coherent transport and destroys the carrier stability.« less

Tracking the coherent generation of polaron pairs in conjugated polymers

NASA Astrophysics Data System (ADS)

de Sio, Antonietta; Troiani, Filippo; Maiuri, Margherita; Réhault, Julien; Sommer, Ephraim; Lim, James; Huelga, Susana F.; Plenio, Martin B.; Rozzi, Carlo Andrea; Cerullo, Giulio; Molinari, Elisa; Lienau, Christoph

2016-12-01

The optical excitation of organic semiconductors not only generates charge-neutral electron-hole pairs (excitons), but also charge-separated polaron pairs with high yield. The microscopic mechanisms underlying this charge separation have been debated for many years. Here we use ultrafast two-dimensional electronic spectroscopy to study the dynamics of polaron pair formation in a prototypical polymer thin film on a sub-20-fs time scale. We observe multi-period peak oscillations persisting for up to about 1 ps as distinct signatures of vibronic quantum coherence at room temperature. The measured two-dimensional spectra show pronounced peak splittings revealing that the elementary optical excitations of this polymer are hybridized exciton-polaron-pairs, strongly coupled to a dominant underdamped vibrational mode. Coherent vibronic coupling induces ultrafast polaron pair formation, accelerates the charge separation dynamics and makes it insensitive to disorder. These findings open up new perspectives for tailoring light-to-current conversion in organic materials.

Polaronic transport in Ag-based quaternary chalcogenides

NASA Astrophysics Data System (ADS)

Wei, Kaya; Khabibullin, Artem R.; Stedman, Troy; Woods, Lilia M.; Nolas, George S.

2017-09-01

Low temperature resistivity measurements on dense polycrystalline quaternary chalcogenides Ag2+xZn1-xSnSe4, with x = 0, 0.1, and 0.3, indicate polaronic type transport which we analyze employing a two-component Holstein model based on itinerant and localized polaron contributions. Electronic structure property calculations via density functional theory simulations on Ag2ZnSnSe4 for both energetically similar kesterite and stannite structure types were also performed in order to compare our results to those of the compositionally similar but well known Cu2ZnSnSe4. This theoretical comparison is crucial in understanding the bonding that results in polaronic type transport for Ag2ZnSnSe4, as well as the structural and electronic properties of both crystal structure types. In addition to possessing this unique electronic transport, the thermal conductivity of Ag2ZnSnSe4 is low and decreases with increasing silver content. This work reveals unique structure-property relationships in materials that continue to be of interest for thermoelectric and photovoltaic applications.

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI 2: a key to high-performance scintillation [First-principles study of hole polaron formation and migration in strontium iodide

DOE PAGES

Zhou, Fei; Sadigh, Babak; Aberg, Daniel; ...

2016-08-12

The excellent light yield proportionality of europium-doped strontium iodide (SrI 2:Eu) has resulted in state-of-the-art γ-ray detectors with remarkably high-energy resolution, far exceeding that of most halide compounds. In this class of materials, the formation of self-trapped hole polarons is very common. However, polaron formation is usually expected to limit carrier mobilities and has been associated with poor scintillator light-yield proportionality and resolution. Here using a recently developed first-principles method, we perform an unprecedented study of polaron transport in SrI 2, both for equilibrium polarons, as well as nascent polarons immediately following a self-trapping event. We propose a rationale formore » the unexpected high-energy resolution of SrI 2. We identify nine stable hole polaron configurations, which consist of dimerised iodine pairs with polaron-binding energies of up to 0.5 eV. They are connected by a complex potential energy landscape that comprises 66 unique nearest-neighbour migration paths. Ab initio molecular dynamics simulations reveal that a large fraction of polarons is born into configurations that migrate practically barrier free at room temperature. Consequently, carriers created during γ-irradiation can quickly diffuse away reducing the chance for nonlinear recombination, the primary culprit for non-proportionality and resolution reduction. We conclude that the flat, albeit complex, landscape for polaron migration in SrI 2 is a key for understanding its outstanding performance. This insight provides important guidance not only for the future development of high-performance scintillators but also of other materials, for which large polaron mobilities are crucial such as batteries and solid-state ionic conductors.« less

Relaxation of photoexcitations in polaron-induced magnetic microstructures

NASA Astrophysics Data System (ADS)

Köhler, Thomas; Rajpurohit, Sangeeta; Schumann, Ole; Paeckel, Sebastian; Biebl, Fabian R. A.; Sotoudeh, Mohsen; Kramer, Stephan C.; Blöchl, Peter E.; Kehrein, Stefan; Manmana, Salvatore R.

2018-06-01

We investigate the evolution of a photoexcitation in correlated materials over a wide range of time scales. The system studied is a one-dimensional model of a manganite with correlated electron, spin, orbital, and lattice degrees of freedom, which we relate to the three-dimensional material Pr1 -xCaxMnO3 . The ground-state phases for the entire composition range are determined and rationalized by a coarse-grained polaron model. At half doping a pattern of antiferromagnetically coupled Zener polarons is realized. Using time-dependent density-matrix renormalization group (tDMRG), we treat the electronic quantum dynamics following the excitation. The emergence of quasiparticles is addressed, and the relaxation of the nonequilibrium quasiparticle distribution is investigated via a linearized quantum-Boltzmann equation. Our approach shows that the magnetic microstructure caused by the Zener polarons leads to an increase of the relaxation times of the excitation.

Effect of nonmagnetic impurities on s+/- superconductivity in the presence of incipient bands

NASA Astrophysics Data System (ADS)

Chen, Xiao; Mishra, Vivek; Maiti, Saurabh; Hirschfeld, Peter

Several Fe chalcogenide superconductors without hole pockets at the Fermi level display high temperature superconductivity, in apparent contradiction to naive spin fluctuation pairing arguments. Recently, scanning tunneling microscopy measurements have measured the influence of impurities on some of these materials, and claimed that non-magnetic impurities do not create in-gap states, leading to the conclusion that the gap must be s+ +, i.e. conventional s wave with no gap sign change. Here we present various ways sign-changing gaps can be consistent with the absence of such bound states. In particular, we calculate the bound states for an s+/- system with a hole pocket below the Fermi level, and show that the nonmagnetic impurity bound state energy generically tracks the gap edge in the system, thereby rendering it unobservable. A failure to observe a bound state in the case of a nonmagnetic impurity can therefore not be used as an argument to exclude sign-changing pairing states. XC, SM and PJH were supported by NSF-DMR-1407502. VM was supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Parton Theory of Magnetic Polarons: Mesonic Resonances and Signatures in Dynamics

NASA Astrophysics Data System (ADS)

Grusdt, F.; Kánasz-Nagy, M.; Bohrdt, A.; Chiu, C. S.; Ji, G.; Greiner, M.; Greif, D.; Demler, E.

2018-01-01

When a mobile hole is moving in an antiferromagnet it distorts the surrounding Néel order and forms a magnetic polaron. Such interplay between hole motion and antiferromagnetism is believed to be at the heart of high-temperature superconductivity in cuprates. In this article, we study a single hole described by the t -Jz model with Ising interactions between the spins in two dimensions. This situation can be experimentally realized in quantum gas microscopes with Mott insulators of Rydberg-dressed bosons or fermions, or using polar molecules. We work at strong couplings, where hole hopping is much larger than couplings between the spins. In this regime we find strong theoretical evidence that magnetic polarons can be understood as bound states of two partons, a spinon and a holon carrying spin and charge quantum numbers, respectively. Starting from first principles, we introduce a microscopic parton description which is benchmarked by comparison with results from advanced numerical simulations. Using this parton theory, we predict a series of excited states that are invisible in the spectral function and correspond to rotational excitations of the spinon-holon pair. This is reminiscent of mesonic resonances observed in high-energy physics, which can be understood as rotating quark-antiquark pairs carrying orbital angular momentum. Moreover, we apply the strong-coupling parton theory to study far-from-equilibrium dynamics of magnetic polarons observable in current experiments with ultracold atoms. Our work supports earlier ideas that partons in a confining phase of matter represent a useful paradigm in condensed-matter physics and in the context of high-temperature superconductivity in particular. While direct observations of spinons and holons in real space are impossible in traditional solid-state experiments, quantum gas microscopes provide a new experimental toolbox. We show that, using this platform, direct observations of partons in and out of equilibrium are

Non-magnetic impurity effects in LiFeAs studied by STM/STS

NASA Astrophysics Data System (ADS)

Hanaguri, T.; Khim, Seung Hyun; Lee, Bumsung; Kim, Kee Hoon; Kitagawa, K.; Matsubayashi, K.; Mazaki, Y.; Uwatoko, Y.; Takigawa, M.; Takagi, H.

2012-02-01

Detecting the possible sign reversal of the superconducting gap in iron-based superconductors is highly non-trivial. Here we use non-magnetic impurity as a sign indicator. If the sign of the superconducting gap is positive everywhere in momentum space, in-gap bound state should not be observed near the impurity site unless it is magnetic. On the other hand, if there is a sign-reversal in the gap, even non-magnetic impurity may create in-gap bound state [1]. We performed STM/STS experiments on self-flux and Sn-flux grown LiFeAs crystals and examined the effects of Sn impurity. In STM images of Sn-flux grown samples, we found a ring-like object which may represent Sn. Tunneling spectrum taken at this defect site exhibits in-gap bound state. Together with flat-bottom superconducting gap observed far from the defects, sign-reversing s-wave gap is the most plausible gap structure in LiFeAs. [1] T. Kariyado and M. Ogata, JPSJ 79, 083704 (2010).

Influence of argon impurities on the elastic scattering of x-rays from imploding beryllium capsules

NASA Astrophysics Data System (ADS)

Saunders, A. M.; Chapman, D. A.; Kritcher, A. L.; Schoff, M.; Shuldberg, C.; Landen, O. L.; Glenzer, S. H.; Falcone, R. W.; Gericke, D. O.; Döppner, T.

2018-03-01

We investigate the effect of argon impurities on the elastic component of x-ray scattering spectra taken from directly driven beryllium capsule implosions at the OMEGA laser. The plasma conditions were obtained in a previous analysis [18] by fitting the inelastic scattering component. We show that the known argon impurity in the beryllium modifies the elastic scattering due to the larger number of bound electrons. We indeed find significant deviations in the elastic scattering from roughly 1 at.% argon contained in the beryllium. With knowledge of the argon impurity fraction, we use the elastic scattering component to determine the charge state of the compressed beryllium, as the fits are rather insensitive to the argon charge state. Finally, we discuss how doping small fractions of mid- or high-Z elements into low-Z materials could allow ionization balance studies in dense plasmas.

Absolute instability of polaron mode in semiconductor magnetoplasma

NASA Astrophysics Data System (ADS)

Paliwal, Ayushi; Dubey, Swati; Ghosh, S.

2018-01-01

Using coupled mode theory under hydrodynamic regime, a compact dispersion relation is derived for polaron mode in semiconductor magnetoplasma. The propagation and amplification characteristics of the wave are explored in detail. The analysis deals with the behaviour of anomalous threshold and amplification derived from dispersion relation, as function of external parameters like doping concentration and applied magnetic field. The results of this investigation are hoped to be useful in understanding electron-longitudinal optical phonon interplay in polar n-type semiconductor plasmas under the influence of coupled collective cyclotron excitations. The best results in terms of smaller threshold and higher gain of polaron mode could be achieved by choosing moderate doping concentration in the medium at higher magnetic field. For numerical appreciation of the results, relevant data of III-V n-GaAs compound semiconductor at 77 K is used. Present study provides a qualitative picture of polaron mode in magnetized n-type polar semiconductor medium duly shined by a CO2 laser.

Influence of argon impurities on the elastic scattering of x-rays from imploding beryllium capsules

DOE PAGES

Saunders, A. M.; Chapman, D. A.; Kritcher, A. L.; ...

2018-03-01

Here, we investigate the effect of argon impurities on the elastic component of x-ray scattering spectra taken from directly driven beryllium capsule implosions at the OMEGA laser. The plasma conditions were obtained in a previous analysis [18] by fitting the inelastic scattering component. We show that the known argon impurity in the beryllium modifies the elastic scattering due to the larger number of bound electrons. We indeed find significant deviations in the elastic scattering from roughly 1 at.% argon contained in the beryllium. With knowledge of the argon impurity fraction, we use the elastic scattering component to determine the chargemore » state of the compressed beryllium, as the fits are rather insensitive to the argon charge state. Lastly, we discuss how doping small fractions of mid- or high-Z elements into low-Z materials could allow ionization balance studies in dense plasmas.« less

Information scrambling at an impurity quantum critical point

NASA Astrophysics Data System (ADS)

Dóra, Balázs; Werner, Miklós Antal; Moca, Cǎtǎlin Paşcu

2017-10-01

The two-channel Kondo impurity model realizes a local non-Fermi-liquid state with finite residual entropy. The competition between the two channels drives the system to an impurity quantum critical point. We show that the out-of-time-ordered (OTO) commutator for the impurity spin reveals markedly distinct behavior depending on the low-energy impurity state. For the one-channel Kondo model with Fermi-liquid ground state, the OTO commutator vanishes for late times, indicating the absence of the butterfly effect. For the two channel case, the impurity OTO commutator is completely temperature independent and saturates quickly to its upper bound 1/4, and the butterfly effect is maximally enhanced. These compare favorably to numerics on spin chain representation of the Kondo model. Our results imply that a large late time value of the OTO commutator does not necessarily diagnose quantum chaos.

Ionic Impurity in a Bose-Einstein Condensate at Submicrokelvin Temperatures

NASA Astrophysics Data System (ADS)

Kleinbach, K. S.; Engel, F.; Dieterle, T.; Löw, R.; Pfau, T.; Meinert, F.

2018-05-01

Rydberg atoms immersed in a Bose-Einstein condensate interact with the quantum gas via electron-atom and ion-atom interaction. To suppress the typically dominant electron-neutral interaction, Rydberg states with a principal quantum number up to n =190 are excited from a dense and tightly trapped micron-sized condensate. This allows us to explore a regime where the Rydberg orbit exceeds the size of the atomic sample by far. In this case, a detailed line shape analysis of the Rydberg excitation spectrum provides clear evidence for ion-atom interaction at temperatures well below a microkelvin. Our results may open up ways to enter the quantum regime of ion-atom scattering for the exploration of charged quantum impurities and associated polaron physics.

Tracking polaron generation in electrochemically doped polyaniline thin films

NASA Astrophysics Data System (ADS)

Kalagi, S. S.; Patil, P. S.

2018-04-01

Electrochemically deposited polyaniline films on ITO substrates have been studied for their optical properties. π-π*transitions inducing the formation of polarons and bipolarons have been studied from the optical spectra. The generation of these quasiparticles and the corresponding quantum of energy stored has been analysed and calculated from the experimental data. The evolution of polaron with increased levels of protonation has been identified and the necessary energy required for the transitions have been explained with the help of band structure diagram.

Magnetic polarons in a nonequilibrium polariton condensate

NASA Astrophysics Data System (ADS)

Mietki, Paweł; Matuszewski, Michał

2017-09-01

We consider a condensate of exciton polaritons in a diluted magnetic semiconductor microcavity. Such a system may exhibit magnetic self-trapping in the case of sufficiently strong coupling between polaritons and magnetic ions embedded in the semiconductor. We investigate the effect of the nonequilibrium nature of exciton polaritons on the physics of the resulting self-trapped magnetic polarons. We find that multiple polarons can exist at the same time, and we derive a critical condition for self-trapping that is different from the one predicted previously in the equilibrium case. Using the Bogoliubov-de Gennes approximation, we calculate the excitation spectrum and provide a physical explanation in terms of the effective magnetic attraction between polaritons, mediated by the ion subsystem.

Displacement of polarons by vibrational modes in doped conjugated polymers

NASA Astrophysics Data System (ADS)

Anderson, M.; Ramanan, C.; Fontanesi, C.; Frick, A.; Surana, S.; Cheyns, D.; Furno, M.; Keller, T.; Allard, S.; Scherf, U.; Beljonne, D.; D'Avino, G.; von Hauff, E.; Da Como, E.

2017-10-01

Organic pi-conjugated polymers are deemed to be soft materials with strong electron-phonon coupling, which results in the formation of polarons, i.e., charge carriers dressed by self-localized distortion of the nuclei. Universal signatures for polarons are optical resonances below the band gap and intense vibrational modes (IVMs), both found in the infrared (IR) spectral region. Here, we study p -doped conjugated homo- and copolymers by combining first-principles modelling and optical spectroscopy from the far-IR to the visible. Polaronic IVMs are found to feature absorption intensities comparable to purely electronic transitions and, most remarkably, show only loose resemblance to the Raman or IR-active modes of the neutral polymer. The IVM frequency is dramatically scaled down (up to 50%) compared to the backbone carbon-stretching modes in the pristine polymers. The very large intensity of IVMs is associated with displacement of the excess positive charge along the backbone driven by specific vibrational modes. We propose a quantitative picture for the identification of these polaron shifting modes that solely based on structural information, directly correlates with their IR intensity. This finding finally discloses the elusive microscopic mechanism behind the huge IR intensity of IVMs in doped polymeric semiconductors.

Dynamics of Fermionic Impurity in One Dimension

NASA Astrophysics Data System (ADS)

Guan, Huijie; Andrei, Natan

2014-03-01

We study the dynamics of a fermionic impurity propagating in a one dimensional infinite line. The system is described by the Gaudin-Yang Model and is exactly solvable by the Nested Bethe Ansatz. Starting from a generic initial state, we obtain the time evolution of the wavefunction by the Yudson Approach in which we expand the initial state with the Nested Bethe Ansatz solutions. One situation that we are interested in is where, initially, the impurity is embedded in host fermions with a lattice configuration and one remove the periodic potential at time zero. We calculate the density profile and correlation functions at a later time. Another situation is to shoot an impurity into a cloud of fermions and calculate the probability for it to pass through. While the repulsive case has been studied already[1], we extend it to the attractive case and study the role of bound states in the evolution. We are also interested in boson impurity problem, where not only impurity interacts with host particles, all host particles interact with each other.

Polaron hopping in olivine phosphates studied by nuclear resonant scattering

NASA Astrophysics Data System (ADS)

Tracy, Sally June

Valence fluctuations of Fe2+ and Fe3+ were studied in a solid solution of LixFePO4 by nuclear resonant forward scattering of synchrotron x rays while the sample was heated in a diamond-anvil pressure cell. The spectra acquired at different temperatures and pressures were analyzed for the frequencies of valence changes using the Blume-Tjon model of a system with a fluctuating Hamiltonian. These frequencies were analyzed to obtain activation energies and an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an anomalously large activation volume. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons, and Li+ ions that alter the dynamics of both. In a parallel study of NaxFePO4, the interplay between sodium ordering and electron mobility was investigated using a combination of synchrotron x-ray diffraction and nuclear resonant scattering. Conventional Mossbauer spectra were collected while the sample was heated in a resistive furnace. An analysis of the temperature evolution of the spectral shapes was used to identify the onset of fast electron hopping and determine the polaron hopping rate. Synchrotron x-ray diffraction measurements were carried out in the same temperature range. Reitveld analysis of the diffraction patterns was used to determine the temperature of sodium redistribution on the lattice. The diffraction analysis also provides new information about the phase stability of the system. The temperature evolution of the iron site occupancies from the Mossbauer measurements, combined with the synchrotron diffraction results give strong evidence for a relationship between the onset of fast electron dynamics and the redistribution of sodium in the lattice. Measurements of activation barriers for polaron hopping gave fundamental insights about the correlation between electronic carriers and mobile ions. This work established that polaron-ion interactions

Zn vacancy-donor impurity complexes in ZnO

NASA Astrophysics Data System (ADS)

Frodason, Y. K.; Johansen, K. M.; Bjørheim, T. S.; Svensson, B. G.; Alkauskas, A.

2018-03-01

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy (VZn) complexed with common donor impurities in ZnO are reported. Complexing VZn with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the VZn charge-state transition levels, the sign and magnitude of which can be interpreted from a polaron energetics model by taking hole-donor repulsion into account. By employing a one-dimensional configuration coordinate model, luminescence lineshapes and positions were calculated. Due to the aforementioned effects, the isolated VZn gradually changes from a mainly nonradiative defect with transitions in the infrared region in n -type material, to a radiative one with broad emission in the visible range when complexed with shallow donors.

Exact edge, bulk, and bound states of finite topological systems

NASA Astrophysics Data System (ADS)

Duncan, Callum W.; Öhberg, Patrik; Valiente, Manuel

2018-05-01

Finite topologically nontrivial systems are characterized, among many other unique properties, by the presence of bound states at their physical edges. These topological edge modes can be distinguished from usual Shockley waves energetically, as their energies remain finite and in gap even when the boundaries of the system represent an effectively infinite and sharp energetic barrier. Theoretically, the existence of topological edge modes can be shown by means of the bulk-edge correspondence and topological invariants. On a clean one-dimensional lattice and reducible two-dimensional models, in either the commensurate or semi-infinite case, the edge modes can be essentially obtained analytically, as shown previously [Y. Hatsugai, Phys. Rev. Lett. 71, 3697 (1993), 10.1103/PhysRevLett.71.3697; D. Hügel and B. Paredes, Phys. Rev. A 89, 023619 (2014), 10.1103/PhysRevA.89.023619]. In this work, we put forward a method for obtaining the spectrum and wave functions of topological edge modes for arbitrary finite lattices, including the incommensurate case. A small number of parameters are easily determined numerically, with the form of the eigenstates remaining fully analytical. We also obtain the bulk modes in the finite system analytically and their associated eigenenergies, which lie within the infinite-size limit continuum. Our method is general and can be easily applied to obtain the properties of nontopological models and/or extended to include impurities. As an example, we consider a relevant case of an impurity located next to one edge of a one-dimensional system, equivalent to a softened boundary in a separable two-dimensional model. We show that a localized impurity can have a drastic effect on the original topological edge modes of the system. Using the periodic Harper and Hofstadter models to illustrate our method, we find that, on increasing the impurity strength, edge states can enter or exit the continuum, and a trivial Shockley state bound to the impurity

Tight-Binding Study of Polarons in Two-Dimensional Systems: Implications for Organic Field-Effect Transistor Materials

NASA Astrophysics Data System (ADS)

Lei, Jie

2011-03-01

In order to understand the electronic and transport properties of organic field-effect transistor (FET) materials, we theoretically studied the polarons in two-dimensional systems using a tight-binding model with the Holstein type and Su--Schrieffer--Heeger type electron--lattice couplings. By numerical calculations, it was found that a carrier accepts four kinds of localization, which are named the point polaron, two-dimensional polaron, one-dimensional polaron, and the extended state. The degree of localization is sensitive to the following parameters in the model: the strength and type of electron--lattice couplings, and the signs and relative magnitudes of transfer integrals. When a parameter set for a single-crystal phase of pentacene is applied within the Holstein model, a considerably delocalized hole polaron is found, consistent with the bandlike transport mechanism.

Impurity-generated non-Abelions

NASA Astrophysics Data System (ADS)

Simion, G.; Kazakov, A.; Rokhinson, L. P.; Wojtowicz, T.; Lyanda-Geller, Y. B.

2018-06-01

Two classes of topological superconductors and Majorana modes in condensed matter systems are known to date: one in which disorder induced by impurities strongly suppresses topological superconducting gap and is detrimental to Majorana modes, and another where Majorana fermions are protected by a disorder-robust topological superconductor gap. Observation and control of Majorana fermions and other non-Abelions often requires a symmetry of an underlying system leading to a gap in the single-particle or quasiparticle spectra. In semiconductor structures, impurities that provide charge carriers introduce states into the gap and enable conductance and proximity-induced superconductivity via the in-gap states. Thus a third class of topological superconductivity and Majorana modes emerges, in which topological superconductivity and Majorana fermions appear exclusively when impurities generate in-gap states. We show that impurity-enabled topological superconductivity is realized in a quantum Hall ferromagnet, when a helical domain wall is coupled to an s -wave superconductor. As an example of emergence of topological superconductivity in quantum Hall ferromagnets, we consider the integer quantum Hall effect in Mn-doped CdTe quantum wells. Recent experiments on transport through the quantum Hall ferromagnet domain wall in this system indicated a vital role of impurities in the conductance, but left unresolved the question whether impurities preclude generation of Majorana fermions and other non-Abelions in such systems in general. Here, solving a general quantum-mechanical problem of impurity bound states in a system of spin-orbit coupled Landau levels, we demonstrate that impurity-induced Majorana modes emerge at boundaries between topological and conventional superconducting states generated in a domain wall due to proximity to an s superconductor. We consider both short-range disorder and a smooth random potential. The phase diagram of the system is defined by

Quantum transition and decoherence of levitating polaron on helium film thickness under an electromagnetic field

NASA Astrophysics Data System (ADS)

Kenfack, S. C.; Fotue, A. J.; Fobasso, M. F. C.; Djomou, J.-R. D.; Tiotsop, M.; Ngouana, K. S. L.; Fai, L. C.

2017-12-01

We have studied the transition probability and decoherence time of levitating polaron in helium film thickness. By using a variational method of Pekar type, the ground and the first excited states of polaron are calculated above the liquid-helium film placed on the polar substrate. It is shown that the polaron transits from the ground to the excited state in the presence of an external electromagnetic field in the plane. We have seen that, in the helium film, the effects of the magnetic and electric fields on the polaron are opposite. It is also shown that the energy, transition probability and decoherence time of the polaron depend sensitively on the helium film thickness. We found that decoherence time decreases as a function of increasing electron-phonon coupling strength and the helium film thickness. It is seen that the film thickness can be considered as a new confinement in our system and can be adjusted in order to reduce decoherence.

First-principles study of hole polaron formation and migration in SrI2

NASA Astrophysics Data System (ADS)

Zhou, Fei; Sadigh, Babak; Aberg, Daniel

2015-03-01

We investigate the formation of self-trapped holes (STH) in the high performance scintillator material SrI2 using a recently developed first principles method, polaron self-interaction correction (pSIC). pSIC removes the significant spurious self-interaction of localized polaron states. It is capable of accurately reproduce the configurational energy landscape of polaronic states from optimized hybrid functionals at the computational cost of the local density approximation. We searched for and identified all symmetrically distinct STH states localized on neighboring I-I dimers, i.e. Vk centers, and found non-trivial relation between the STH formation energies and dimer separation. All possible polaron hopping paths of the type IAIB -->IBIC are investigated systematically with pSIC and the elastic band method, and paths with low migration barrier energy of about 0.2 eV were identified, suggesting high mobility in SrI2. We expect that the present approach can be applied to study polaron formation and migration in other materials. Support from the National Nuclear Security Administration Office of Nonproliferation Research and Development (NA-22) is acknowledged. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore N We acknowledge funding from the NA-22 agency.

The impurity of radioiodinated triolein

PubMed Central

Kennedy, J. A.; Kinloch, J. D.

1964-01-01

Commercially supplied radioiodinated triolein has been shown by thin-layer chromatography and silicic acid column chromatography to contain impurities, consisting mainly of diglycerides and monoglycerides, but also a small amount of free fatty acid. The effect of these impurities on the radioiodinated triolein absorption test requires further investigation. Images PMID:14149942

Electronic transport in smectic liquid crystals

NASA Astrophysics Data System (ADS)

Shiyanovskaya, I.; Singer, K. D.; Twieg, R. J.; Sukhomlinova, L.; Gettwert, V.

2002-04-01

Time-of-flight measurements of transient photoconductivity have revealed bipolar electronic transport in phenylnaphthalene and biphenyl liquid crystals (LC), which exhibit several smectic mesophases. In the phenylnaphthalene LC, the hole mobility is significantly higher than the electron mobility and exhibits different temperature and phase behavior. Electron mobility in the range ~10-5 cm2/V s is temperature activated and remains continuous at the phase transitions. However, hole mobility is nearly temperature independent within the smectic phases, but is very sensitive to smectic order, 10-3 cm2/V s in the smectic-B (Sm-B) and 10-4 cm2/V s in the smectic-A (Sm-A) mesophases. The different behavior for holes and electron transport is due to differing transport mechanisms. The electron mobility is apparently controlled by rate-limiting multiple shallow trapping by impurities, but hole mobility is not. To explain the lack of temperature dependence for hole mobility within the smectic phases we consider two possible polaron transport mechanisms. The first mechanism is based on the hopping of Holstein small polarons in the nonadiabatic limit. The polaron binding energy and transfer integral values, obtained from the model fit, turned out to be sensitive to the molecular order in smectic mesophases. A second possible scenario for temperature-independent hole mobility involves the competion between two different polaron mechanisms involving so-called nearly small molecular polarons and small lattice polarons. Although the extracted transfer integrals and binding energies are reasonable and consistent with the model assumptions, the limited temperature range of the various phases makes it difficult to distinguish between any of the models. In the biphenyl LCs both electron and hole mobilities exhibit temperature activated behavior in the range of 10-5 cm2/V s without sensitivity to the molecular order. The dominating transport mechanism is considered as multiple trapping

Microscopic observation of magnon bound states and their dynamics.

PubMed

Fukuhara, Takeshi; Schauß, Peter; Endres, Manuel; Hild, Sebastian; Cheneau, Marc; Bloch, Immanuel; Gross, Christian

2013-10-03

The existence of bound states of elementary spin waves (magnons) in one-dimensional quantum magnets was predicted almost 80 years ago. Identifying signatures of magnon bound states has so far remained the subject of intense theoretical research, and their detection has proved challenging for experiments. Ultracold atoms offer an ideal setting in which to find such bound states by tracking the spin dynamics with single-spin and single-site resolution following a local excitation. Here we use in situ correlation measurements to observe two-magnon bound states directly in a one-dimensional Heisenberg spin chain comprising ultracold bosonic atoms in an optical lattice. We observe the quantum dynamics of free and bound magnon states through time-resolved measurements of two spin impurities. The increased effective mass of the compound magnon state results in slower spin dynamics as compared to single-magnon excitations. We also determine the decay time of bound magnons, which is probably limited by scattering on thermal fluctuations in the system. Our results provide a new way of studying fundamental properties of quantum magnets and, more generally, properties of interacting impurities in quantum many-body systems.

Bloch oscillations as generators of polarons in a 1D crystal

NASA Astrophysics Data System (ADS)

Nazareno, H. N.; Brito, P. E. de

2016-08-01

The main purpose of this work is to characterize the kind of propagation/localization of carriers in a one-dimensional crystalline structure along the tight-binding model while the electron-phonon interaction is taken into account through a deformation potential and the system is under the action of a dc electric field. The lattice was treated in the classical formalism of harmonic vibrations. A remarkable effect is obtained due to the presence of the electric field. On one side the particle performs Bloch oscillations and at the same time it interacts with the lattice and as a result at each turning point of its trajectory phonons are generated that carry with them a fraction of the electronic wave packet, it is the polaron formation. This way the Bloch oscillations pump polarons into the system. We explain why the polaron is formed at returning points of the oscillations.

Self-energy of an impurity in an ideal Fermi gas to second order in the interaction strength

NASA Astrophysics Data System (ADS)

Trefzger, Christian; Castin, Yvan

2014-09-01

We study in three dimensions the problem of a spatially homogeneous zero-temperature ideal Fermi gas of spin-polarized particles of mass m perturbed by the presence of a single distinguishable impurity of mass M. The interaction between the impurity and the fermions involves only the partial s wave through the scattering length a and has negligible range b compared to the inverse Fermi wave number 1/kF of the gas. Through the interactions with the Fermi gas the impurity gives birth to a quasiparticle, which will be here a Fermi polaron (or more precisely a monomeron). We consider the general case of an impurity moving with wave vector K ≠0: Then the quasiparticle acquires a finite lifetime in its initial momentum channel because it can radiate particle-hole pairs in the Fermi sea. A description of the system using a variational approach, based on a finite number of particle-hole excitations of the Fermi sea, then becomes inappropriate around K =0. We rely thus upon perturbation theory, where the small and negative parameter kFa→0- excludes any branches other than the monomeronic one in the ground state (as, e.g., the dimeronic one), and allows us a systematic study of the system. We calculate the impurity self-energy Σ(2)(K,ω) up to second order included in a. Remarkably, we obtain an analytical explicit expression for Σ(2)(K,ω), allowing us to study its derivatives in the plane (K,ω). These present interesting singularities, which in general appear in the third-order derivatives ∂3Σ(2)(K,ω). In the special case of equal masses, M =m, singularities appear already in the physically more accessible second-order derivatives ∂2Σ(2)(K,ω); using a self-consistent heuristic approach based on Σ(2) we then regularize the divergence of the second-order derivative ∂K2ΔE(K) of the complex energy of the quasiparticle found in Trefzger and Castin [Europhys. Lett. 104, 50005 (2013), 10.1209/0295-5075/104/50005] at K =kF, and we predict an interesting scaling

Fractal dimension study of polaron effects in cylindrical GaAs/Al x Ga1- x As core-shell nanowires

NASA Astrophysics Data System (ADS)

Sun, Hui; Li, Hua; Tian, Qiang

2018-04-01

Polaron effects in cylindrical GaAs/Al x Ga1- x As core-shell nanowires are studied by applying the fractal dimension method. In this paper, the polaron properties of GaAs/Al x Ga1- x As core-shell nanowires with different core radii and aluminum concentrations are discussed. The polaron binding energy, polaron mass shift, and fractal dimension parameter are numerically determined as functions of shell width. The calculation results reveal that the binding energy and mass shift of the polaron first increase and then decrease as the shell width increases. A maximum value appears at a certain shell width for different aluminum concentrations and a given core radius. By using the fractal dimension method, polaron problems in cylindrical GaAs/Al x Ga1- x As core-shell nanowires are solved in a simple manner that avoids complex and lengthy calculations.

Highly Sensitive Determination of the Polaron-Induced Optical Absorption of Organic Charge-Transport Materials

NASA Astrophysics Data System (ADS)

Rabe, T.; Görrn, P.; Lehnhardt, M.; Tilgner, M.; Riedl, T.; Kowalsky, W.

2009-04-01

We examine polaron-induced absorption in organic transport materials using a highly sensitive measurement technique. A hole only device is embedded into a low-loss TE2 waveguide structure, and the current induced change of the waveguide absorption is measured. The exemplary study of 2,2',7,7'-tetrakis(N,N-diphenylamine)-9,9'-spiro-bifluorene (S-TAD) reveals a very low polaron absorption cross section of σp≤2.6×10-18cm2 for 560 nm ≤λ≤660nm. The accuracy of this data is unsurpassed by other techniques used for the unambiguous study of polaronic species in organic thin films.

Hyperfine spin interactions between polarons and nuclei in organic light emitting diodes: Magneto-EL measurements

NASA Astrophysics Data System (ADS)

Crooker, S. A.; Kelley, M. R.; Martinez, N.; Nie, W.; Mohite, A. D.; Smith, D. L.; Tretiak, S.; Ruden, P. P.

2014-03-01

Considerable attention in recent years has focused on the effects of applied magnetic fields on the conductance, photocurrent, electroluminescence (EL), and photoluminescence of nominally nonmagnetic organic semiconductor materials and devices. These magnetic field effects have proven useful in revealing the underlying physical mechanisms and relevant spin interactions that influence the electrical and optical properties in these organic systems (e.g., hyperfine coupling, exchange interactions, and spin-orbit coupling). Here we study the field-dependent properties of organic light-emitting diode (OLEDs) based on MTDATA/LiF/Bphen layered structures, in which exciplex recombination at the interface dominates the EL spectra. Small applied magnetic fields (~10 mT) are found to boost the net EL yield by up to 10%, due to a suppression of the mixing between singlet and triplet polaron pairs which, in turn, arises from hyperfine spin coupling of the polarons to the underlying nuclei of the host molecules. We discuss the dependence of these field-induced effects on the LiF barrier thickness, device bias, and on the orientation of the applied magnetic field, as well as the mechanisms responsible.

Size dependent polaronic conduction in hematite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sharma, Monika; Banday, Azeem; Murugavel, Sevi

2016-05-23

Lithium Ion Batteries have been attracted as the major renewable energy source for all portable electronic devices because of its advantages like superior energy density, high theoretical capacity, high specific energy, stable cycling and less memory effects. Recently, α-Fe{sub 2}O{sub 3} has been considered as a potential anode material due to high specific capacity, low cost, high abundance and environmental benignity. We have synthesized α-Fe{sub 2}O{sub 3} with various sizes by using the ball milling and sol-gel procedure. Here, we report the dc conductivity measurement for the crystallite size ranging from 15 nm to 50 nm. It has been observedmore » that the enhancement in the polaronic conductivity nearly two orders in magnitude while reducing the crystallite size from bulk into nano scale level. The enhancement in the conductivity is due to the augmented to compressive strain developed in the material which leads to pronounced decrease in the hopping length of polarons. Thus, nanocrystaline α-Fe{sub 2}O{sub 3} may be a better alternative anode material for lithium ion batteries than earlier reported systems.« less

First-Principles Modeling of Polaron Formation in TiO2 Polymorphs.

PubMed

Elmaslmane, A R; Watkins, M B; McKenna, K P

2018-06-21

We present a computationally efficient and predictive methodology for modeling the formation and properties of electron and hole polarons in solids. Through a nonempirical and self-consistent optimization of the fraction of Hartree-Fock exchange (α) in a hybrid functional, we ensure the generalized Koopmans' condition is satisfied and self-interaction error is minimized. The approach is applied to model polaron formation in known stable and metastable phases of TiO 2 including anatase, rutile, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B). Electron polarons are predicted to form in rutile, TiO 2 (H), and TiO 2 (R) (with trapping energies ranging from -0.02 eV to -0.35 eV). In rutile the electron localizes on a single Ti ion, whereas in TiO 2 (H) and TiO 2 (R) the electron is distributed across two neighboring Ti sites. Hole polarons are predicted to form in anatase, brookite, TiO 2 (H), TiO 2 (R), and TiO 2 (B) (with trapping energies ranging from -0.16 eV to -0.52 eV). In anatase, brookite, and TiO 2 (B) holes localize on a single O ion, whereas in TiO 2 (H) and TiO 2 (R) holes can also be distributed across two O sites. We find that the optimized α has a degree of transferability across the phases, with α = 0.115 describing all phases well. We also note the approach yields accurate band gaps, with anatase, rutile, and brookite within six percent of experimental values. We conclude our study with a comparison of the alignment of polaron charge transition levels across the different phases. Since the approach we describe is only two to three times more expensive than a standard density functional theory calculation, it is ideally suited to model charge trapping at complex defects (such as surfaces and interfaces) in a range of materials relevant for technological applications but previously inaccessible to predictive modeling.

Monte Carlo method for magnetic impurities in metals

NASA Technical Reports Server (NTRS)

Hirsch, J. E.; Fye, R. M.

1986-01-01

The paper discusses a Monte Carlo algorithm to study properties of dilute magnetic alloys; the method can treat a small number of magnetic impurities interacting wiith the conduction electrons in a metal. Results for the susceptibility of a single Anderson impurity in the symmetric case show the expected universal behavior at low temperatures. Some results for two Anderson impurities are also discussed.

Combined ab initio and density functional study on polaron to bipolaron transitions in oligophenyls and oligothiophenes

NASA Astrophysics Data System (ADS)

Irle, Stephan; Lischka, Hans

1997-08-01

Ab initio self-consistent-field (SCF), two-configuration SCF (TCSCF), and density functional theory (DFT) calculations on the charge-transfer complexes of doubly Li/Cl-doped oligothiophenes and oligo(p-phenyls) and on respective charged systems without counterions have been carried out in order to study polaron to bipolaron transitions. Oligomer chains up to octamers and the ring structures cyclo-dodecathiophene and cyclo-dodeca(p-phenyl) have been investigated. Special attention is paid to the open-shell biradical character of two isolated polaronic defects. It is found that the TCSCF and the spin-unrestricted DFT methods can be successfully applied. A bipolaron structure is obtained when the doping atoms are located on neighboring rings and when there is one undoped ring separating the two doped ones. If there are two or more undoped rings in between a two-polaron configuration (biradical) is found. The bipolaron system is calculated to be more stable than the two-polaron case when counterions are taken into account. The stabilities are reversed if the bare, doubly-charged systems are considered. A theoretical estimate for the barrier height of the polaron to bipolaron transition is given using model reaction coordinates.

Correlation between excited d-orbital electron lifetime in polaron dynamics and coloration of WO3 upon ultraviolet exposure

NASA Astrophysics Data System (ADS)

Lee, Young-Ahn; Han, Seung-Ik; Rhee, Hanju; Seo, Hyungtak

2018-05-01

Polarons have been suggested to explain the mechanism of the coloration of WO3 induced by UV light. However, despite the many experimental results that support small polarons as a key mechanism, direct observation of the carrier dynamics of polarons have yet to be reported. Here, we investigate the correlation between the electronic structure and the coloration of WO3 upon exposure to UV light in 5% H2/N2 gas and, more importantly, reveal photon-induced excited d-electron generation/relaxation via the W5+ oxidation state. The WO3 is fabricated by radio-frequency magnetron sputtering. X-ray diffraction patterns show that prepared WO3 is amorphous. Optical bandgap of 3.1 eV is measured by UV-vis before and after UV light. The results of Fourier transform infrared and Raman exhibit pristine WO3 is formed with surface H2O. The colored WO3 shows reduced state of W5+ state (34.3 eV) by using X-ray photoelectron spectroscopy. The valence band maximum of WO3 after UV light in H2 is shifted from mid gap to shallow donor by using ultraviolet photoelectron spectroscopy. During the exploration of the carrier dynamics, pump (700 nm)-probe (1000 nm) spectroscopy at the femtosecond scale was used. The results indicated that electron-phonon relaxation of UV-irradiated WO3, which is the origin of the polaron-induced local surface plasmonic effect, is dominant, resulting in slow decay (within a few picoseconds); in contrast, pristine WO3 shows fast decay (less than a picosecond). Accordingly, the long photoinduced carrier relaxation is ascribed to the prolonged hot-carrier lifetime in reduced oxides resulting in a greater number of free d-electrons and, therefore, more interactions with the W5+ sub-gap states.

Polaron-to-Polaron Transitions in the Radio-Frequency Spectrum of a Quasi-Two-Dimensional Fermi Gas

NASA Astrophysics Data System (ADS)

Zhang, Y.; Ong, W.; Arakelyan, I.; Thomas, J. E.

2012-06-01

We measure radio-frequency spectra for a two-component mixture of a Li6 atomic Fermi gas in a quasi-two-dimensional regime with the Fermi energy comparable to the energy level spacing in the tightly confining potential. Near the Feshbach resonance, we find that the observed resonances do not correspond to transitions between confinement-induced dimers. The spectral shifts can be fit by assuming transitions between noninteracting polaron states in two dimensions.

Ab initio prediction of fast non-equilibrium transport of nascent polarons in SrI2: a key to high-performance scintillation

NASA Astrophysics Data System (ADS)

Zhou, Fei; Sadigh, Babak; Erhart, Paul; Åberg, Daniel

2016-08-01

The excellent light yield proportionality of europium-doped strontium iodide (SrI2:Eu) has resulted in state-of-the-art γ-ray detectors with remarkably high-energy resolution, far exceeding that of most halide compounds. In this class of materials, the formation of self-trapped hole polarons is very common. However, polaron formation is usually expected to limit carrier mobilities and has been associated with poor scintillator light-yield proportionality and resolution. Here using a recently developed first-principles method, we perform an unprecedented study of polaron transport in SrI2, both for equilibrium polarons, as well as nascent polarons immediately following a self-trapping event. We propose a rationale for the unexpected high-energy resolution of SrI2. We identify nine stable hole polaron configurations, which consist of dimerised iodine pairs with polaron-binding energies of up to 0.5 eV. They are connected by a complex potential energy landscape that comprises 66 unique nearest-neighbour migration paths. Ab initio molecular dynamics simulations reveal that a large fraction of polarons is born into configurations that migrate practically barrier free at room temperature. Consequently, carriers created during γ-irradiation can quickly diffuse away reducing the chance for non-linear recombination, the primary culprit for non-proportionality and resolution reduction. We conclude that the flat, albeit complex, landscape for polaron migration in SrI2 is a key for understanding its outstanding performance. This insight provides important guidance not only for the future development of high-performance scintillators but also of other materials, for which large polaron mobilities are crucial such as batteries and solid-state ionic conductors.

Analysis of the effects of impurities in silicon

NASA Technical Reports Server (NTRS)

Wohlgemuth, J.; Giuliano, M. N.

1980-01-01

A solar cell fabrication and analysis program was conducted to determine the effects on the resultant solar cell efficiency of impurities intentionally incorporated into silicon. It was found that certain impurities such as titanium, tantalum, and vanadium were bad, even in very small concentrations. Cell performance appeared relatively tolerable to impurities such as copper, carbon, calcium, chromium, iron and nickel (in the concentration levels which were considered).

Upper bound on the slope of steady water waves with small adverse vorticity

NASA Astrophysics Data System (ADS)

So, Seung Wook; Strauss, Walter A.

2018-03-01

We consider the angle of inclination (with respect to the horizontal) of the profile of a steady 2D inviscid symmetric periodic or solitary water wave subject to gravity. There is an upper bound of 31.15° in the irrotational case [1] and an upper bound of 45° in the case of favorable vorticity [13]. On the other hand, if the vorticity is adverse, the profile can become vertical. We prove here that if the adverse vorticity is sufficiently small, then the angle still has an upper bound which is slightly larger than 45°.

Impurity-limited resistance and phase interference of localized impurities under quasi-one dimensional nano-structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sano, Nobuyuki, E-mail: sano@esys.tsukuba.ac.jp

2015-12-28

The impurity-limited resistance and the effect of the phase interference among localized multiple impurities in the quasi-one dimensional (quasi-1D) nanowire structures are systematically investigated under the framework of the scattering theory. We derive theoretical expressions of the impurity-limited resistance in the nanowire under the linear response regime from the Landauer formula and from the Boltzmann transport equation (BTE) with the relaxation time approximation. We show that the formula from the BTE exactly coincides with that from the Landauer approach with the weak-scattering limit when the energy spectrum of the in-coming electrons from the reservoirs is narrow and, thus, point outmore » a possibility that the distinction of the impurity-limited resistances derived from the Landauer formula and that of the BTE could be made clear. The derived formulas are applied to the quasi-1D nanowires doped with multiple localized impurities with short-range scattering potential and the validity of various approximations on the resistance are discussed. It is shown that impurity scattering becomes so strong under the nanowire structures that the weak-scattering limit breaks down in most cases. Thus, both phase interference and phase randomization simultaneously play a crucial role in determining the impurity-limited resistance even under the fully coherent framework. When the impurity separation along the wire axis direction is small, the constructive phase interference dominates and the resistance is much greater than the average resistance. As the separation becomes larger, however, it approaches the series resistance of the single-impurity resistance due to the phase randomization. Furthermore, under the uniform configuration of impurities, the space-average resistance of multiple impurities at room temperature is very close to the series resistance of the single-impurity resistance, and thus, each impurity could be regarded as an independent scattering

Impurity-directed transport within a finite disordered lattice

NASA Astrophysics Data System (ADS)

Magnetta, Bradley J.; Ordonez, Gonzalo; Garmon, Savannah

2018-02-01

We consider a finite, disordered 1D quantum lattice with a side-attached impurity. We study theoretically the transport of a single electron from the impurity into the lattice, at zero temperature. The transport is dominated by Anderson localization and, in general, the electron motion has a random character due to the lattice disorder. However, we show that by adjusting the impurity energy the electron can attain quasi-periodic motions, oscillating between the impurity and a small region of the lattice. This region corresponds to the spatial extent of a localized state with an energy matched by that of the impurity. By precisely tuning the impurity energy, the electron can be set to oscillate between the impurity and a region far from the impurity, even distances larger than the Anderson localization length. The electron oscillations result from the interference of hybridized states, which have some resemblance to Pendry's necklace states (Pendry, 1987) [21]. The dependence of the electron motion on the impurity energy gives a potential mechanism for selectively routing an electron towards different regions of a 1D disordered lattice.

Acceptor and Excitation Density Dependence of the Ultrafast Polaron Absorption Signal in Donor-Acceptor Organic Solar Cell Blends.

PubMed

Zarrabi, Nasim; Burn, Paul L; Meredith, Paul; Shaw, Paul E

2016-07-21

Transient absorption spectroscopy on organic semiconductor blends for solar cells typically shows efficient charge generation within ∼100 fs, accounting for the majority of the charge carriers. In this Letter, we show using transient absorption spectroscopy on blends containing a broad range of acceptor content (0.01-50% by weight) that the rise of the polaron signal is dependent on the acceptor concentration. For low acceptor content (<10% by weight), the polaron signal rises gradually over ∼1 ps with most polarons generated after 200 fs, while for higher acceptor concentrations (>10%) most polarons are generated within 200 fs. The rise time in blends with low acceptor content was also found to be sensitive to the pump fluence, decreasing with increasing excitation density. These results indicate that the sub-100 fs rise of the polaron signal is a natural consequence of both the high acceptor concentrations in many donor-acceptor blends and the high excitation densities needed for transient absorption spectroscopy, which results in a short average distance between the exciton and the donor-acceptor interface.

Polaronic effects due to quasi-confined optical phonons in wurtzite nitride nanowire in the presence of an electric field

NASA Astrophysics Data System (ADS)

Vardanyan, Karen A.; Asatryan, Anna L.; Vartanian, Arshak L.

2015-07-01

Considering the effect of an external electric field in wurtzite nitride cylindrical nanowire (NW), the polaron self-energy and effective mass due to the electron interaction with the quasi-confined optical phonons are studied theoretically by means of Lee-Low-Pines variational approach. The analytical expressions for the quasi-one-dimensional Fröhlich polaron self-energy and effective mass are obtained as functions of the wire radius and the strength of the electric field applied perpendicular to the wire axis. It is found that the main contribution to polaron basic parameters is from higher frequency optical phonon modes. The numerical results on the GaN material show that the polaron self-energy increases with the increase of the electric field and is more sensitive to the field when the wire radius is larger. It is also found that the polaron self-energy in GaN NWs is higher than that in zinc-blende GaAs-based cylindrical NWs.

Observation of a two-dimensional liquid of Fröhlich polarons at the bare SrTiO3 surface

PubMed Central

Chen, Chaoyu; Avila, José; Frantzeskakis, Emmanouil; Levy, Anna; Asensio, Maria C.

2015-01-01

The polaron is a quasi-particle formed by a conduction electron (or hole) together with its self-induced polarization in a polar semiconductor or an ionic crystal. Among various polarizable examples of complex oxides, strontium titanate (SrTiO3) is one of the most studied. Here we examine the carrier type and the interplay of inner degrees of freedom (for example, charge, lattice, orbital) in SrTiO3. We report the experimental observation of Fröhlich polarons, or large polarons, at the bare SrTiO3 surface prepared by vacuum annealing. Systematic analyses of angle-resolved photoemission spectroscopy and X-ray absorption spectra show that these Fröhlich polarons are two-dimensional and only exist with inversion symmetry breaking by two-dimensional oxygen vacancies. Our discovery provides a rare solvable field theoretical model, and suggests the relevance of large (bi)polarons for superconductivity in perovskite oxides, as well as in high-temperature superconductors. PMID:26489376

Runaway electron dynamics in tokamak plasmas with high impurity content

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martín-Solís, J. R., E-mail: solis@fis.uc3m.es; Loarte, A.; Lehnen, M.

2015-09-15

The dynamics of high energy runaway electrons is analyzed for plasmas with high impurity content. It is shown that modified collision terms are required in order to account for the collisions of the relativistic runaway electrons with partially stripped impurity ions, including the effect of the collisions with free and bound electrons, as well as the scattering by the full nuclear and the electron-shielded ion charge. The effect of the impurities on the avalanche runaway growth rate is discussed. The results are applied, for illustration, to the interpretation of the runaway electron behavior during disruptions, where large amounts of impuritiesmore » are expected, particularly during disruption mitigation by massive gas injection. The consequences for the electron synchrotron radiation losses and the resulting runaway electron dynamics are also analyzed.« less

Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

NASA Astrophysics Data System (ADS)

Xu, Dazhi; Cao, Jianshu

2016-08-01

The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

Soliton-impurity interaction in two Ablowitz-Ladik chains with different coupling

NASA Astrophysics Data System (ADS)

Kamburova, R. S.; Primatarowa, M. T.

2014-12-01

The interaction of solitons with point defects in a system of coupled Ablowitz- Ladik (AL) chains is studied numerically. The system is a discrete analog of coupled nonlinear Schrodinger equations. Two types of interchain coupling are investigated: one which admits reduction of the system to the standard integrable AL model (dispersive coupling) and one which couples opposite sites of the chains and does not admit reduction to the AL model (nondispersive coupling). The action of the two coupling types is additive and they can compensate each other in some cases. We have obtained that the single-peak bound soliton-defect solution (attractive impurity) is stable against perturbations, while the double-peak bound soliton-defect solution (repulsive impurity) is unstable and can be easily destroyed. Linear point defects do not influence the period of energy transfer and it is close to the period for the homogeneous case.

Polaronic effects at finite temperatures in the B850 ring of the LH2 complex.

PubMed

Chorošajev, Vladimir; Rancova, Olga; Abramavicius, Darius

2016-03-21

Energy transfer and relaxation dynamics in the B850 ring of LH2 molecular aggregates are described, taking into account the polaronic effects, by a stochastic time-dependent variational approach. We explicitly include the finite temperature effects in the model by sampling the initial conditions of the vibrational states randomly. This is in contrast to previous applications of the variational approach, which consider only the zero-temperature case. The method allows us to obtain both the microscopic dynamics at the single-wavefunction level and the thermally averaged picture of excitation relaxation over a wide range of temperatures. Spectroscopic observables such as temperature dependent absorption and time-resolved fluorescence spectra are calculated. Microscopic wavefunction evolution is quantified by introducing the exciton participation (localization) length and the exciton coherence length. Their asymptotic temperature dependence demonstrates that the environmental polaronic effects range from exciton self-trapping and excitonic polaron formation at low temperatures to thermally induced state delocalization and decoherence at high temperatures. While the transition towards the polaronic state can be observed on the wavefunction level, it does not produce a discernible effect on the calculated spectroscopic observables.

Polaron Thermodynamics of Spin-Imbalanced Quasi-Two-Dimensional Fermi Gases

NASA Astrophysics Data System (ADS)

Ong, Willie; Cheng, Chingyun; Arakelyan, Ilya; Thomas, John

2015-05-01

We present the first spatial profile measurements for spin-imbalanced mixtures of atomic 6Li fermions in a quasi-2D geometry with tunable strong interactions. The observed minority and majority profiles are not correctly predicted by BCS theory for a true 2D system, but are reasonably well fit by a 2D-polaron model of the free energy. Density difference profiles reveal a flat center with two peaks at the edges, consistent with a fully paired core of the corresponding 2D density profiles. These features are more prominent for higher interaction strengths. Not predicted by the polaron model is an observed transition from a spin-imbalanced normal fluid phase to a spin-balanced central core above a critical imbalance. Supported by ARO, DOE, AFOSR, NSF.

Possibility of observation of polaron normal modes at the far-infrared spectrum of acetanilide and related organics

NASA Astrophysics Data System (ADS)

Kalosakas, G.; Aubry, S.; Tsironis, G. P.

1998-10-01

We use a stationary and normal mode analysis of the semiclassical Holstein model in order to connect the low-frequency linear polaron modes to low-lying far-infrared lines of the acetanilide spectrum and through parameter fitting we comment on the validity of the polaron results in this system.

Finite temperature dynamics of a Holstein polaron: The thermo-field dynamics approach

NASA Astrophysics Data System (ADS)

Chen, Lipeng; Zhao, Yang

2017-12-01

Combining the multiple Davydov D2 Ansatz with the method of thermo-field dynamics, we study finite temperature dynamics of a Holstein polaron on a lattice. It has been demonstrated, using the hierarchy equations of motion method as a benchmark, that our approach provides an efficient, robust description of finite temperature dynamics of the Holstein polaron in the simultaneous presence of diagonal and off-diagonal exciton-phonon coupling. The method of thermo-field dynamics handles temperature effects in the Hilbert space with key numerical advantages over other treatments of finite-temperature dynamics based on quantum master equations in the Liouville space or wave function propagation with Monte Carlo importance sampling. While for weak to moderate diagonal coupling temperature increases inhibit polaron mobility, it is found that off-diagonal coupling induces phonon-assisted transport that dominates at high temperatures. Results on the mean square displacements show that band-like transport features dominate the diagonal coupling cases, and there exists a crossover from band-like to hopping transport with increasing temperature when including off-diagonal coupling. As a proof of concept, our theory provides a unified treatment of coherent and incoherent transport in molecular crystals and is applicable to any temperature.

Yu-Shiba-Rusinov states of impurities in a triangular lattice of NbSe2 with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Ptok, Andrzej; Głodzik, Szczepan; Domański, Tadeusz

2017-11-01

We study the topography of the spin-polarized bound states of magnetic impurities embedded in a triangular lattice of a superconducting host. Such states have been observed experimentally in 2 H -NbSe2 crystal [G. C. Ménard et al., Nat. Phys. 11, 1013 (2015), 10.1038/nphys3508], and they revealed oscillating particle-hole asymmetry extending to tens of nanometers. Using the Bogoliubov-de Gennes approach, we explore the Yu-Shiba-Rusinov states in the presence of spin-orbit interaction. We also study the bound states of double impurities for several relative positions in a triangular lattice.

Energy Migration in Organic Thin Films--From Excitons to Polarons

NASA Astrophysics Data System (ADS)

Mullenbach, Tyler K.

The rise of organic photovoltaic devices (OPVs) and organic light-emitting devices has generated interest in the physics governing exciton and polaron dynamics in thin films. Energy transfer has been well studied in dilute solutions, but there are emergent properties in thin films and greater complications due to complex morphologies which must be better understood. Despite the intense interest in energy transport in thin films, experimental limitations have slowed discoveries. Here, a new perspective of OPV operation is presented where photovoltage, instead of photocurrent, plays the fundamental role. By exploiting this new vantage point the first method of measuring the diffusion length (LD) of dark (non-luminescent) excitons is developed, a novel photodetector is invented, and the ability to watch exciton arrival, in real-time, at the donor-acceptor heterojunction is presented. Using an enhanced understanding of exciton migration in thin films, paradigms for enhancing LD by molecular modifications are discovered, and the first exciton gate is experimentally and theoretically demonstrated. Generation of polarons from exciton dissociation represents a second phase of energy migration in OPVs that remains understudied. Current approaches are capable of measuring the rate of charge carrier recombination only at open-circuit. To enable a better understanding of polaron dynamics in thin films, two new approaches are presented which are capable of measuring both the charge carrier recombination and transit rates at any OPV operating voltage. These techniques pave the way for a more complete understanding of charge carrier kinetics in molecular thin films.

Influence of molecular designs on polaronic and vibrational transitions in a conjugated push-pull copolymer

NASA Astrophysics Data System (ADS)

Cobet, Christoph; Gasiorowski, Jacek; Menon, Reghu; Hingerl, Kurt; Schlager, Stefanie; White, Matthew S.; Neugebauer, Helmut; Sariciftci, N. Serdar; Stadler, Philipp

2016-10-01

Electron-phonon interactions of free charge-carriers in doped pi-conjugated polymers are conceptually described by 1-dimensional (1D) delocalization. Thereby, polaronic transitions fit the 1D-Froehlich model in quasi-confined chains. However, recent developments in conjugated polymers have diversified the backbones to become elaborate heterocylcic macromolecules. Their complexity makes it difficult to investigate the electron-phonon coupling. In this work we resolve the electron-phonon interactions in the ground and doped state in a complex push-pull polymer. We focus on the polaronic transitions using in-situ spectroscopy to work out the differences between single-unit and push-pull systems to obtain the desired structural- electronic correlations in the doped state. We apply the classic 1D-Froehlich model to generate optical model fits. Interestingly, we find the 1D-approach in push-pull polarons in agreement to the model, pointing at the strong 1D-character and plain electronic structure of the push-pull structure. In contrast, polarons in the single-unit polymer emerge to a multi- dimensional problem difficult to resolve due to their anisotropy. Thus, we report an enhancement of the 1D-character by the push-pull concept in the doped state - an important view in light of the main purpose of push-pull polymers for photovoltaic devices.

Structural correlations in the generation of polaron pairs in low-bandgap polymers for photovoltaics

NASA Astrophysics Data System (ADS)

Tautz, Raphael; da Como, Enrico; Limmer, Thomas; Feldmann, Jochen; Egelhaaf, Hans-Joachim; von Hauff, Elizabeth; Lemaur, Vincent; Beljonne, David; Yilmaz, Seyfullah; Dumsch, Ines; Allard, Sybille; Scherf, Ullrich

2012-07-01

Polymeric semiconductors are materials where unique optical and electronic properties often originate from a tailored chemical structure. This allows for synthesizing conjugated macromolecules with ad hoc functionalities for organic electronics. In photovoltaics, donor-acceptor co-polymers, with moieties of different electron affinity alternating on the chain, have attracted considerable interest. The low bandgap offers optimal light-harvesting characteristics and has inspired work towards record power conversion efficiencies. Here we show for the first time how the chemical structure of donor and acceptor moieties controls the photogeneration of polaron pairs. We show that co-polymers with strong acceptors show large yields of polaron pair formation up to 24% of the initial photoexcitations as compared with a homopolymer (η=8%). π-conjugated spacers, separating the donor and acceptor centre of masses, have the beneficial role of increasing the recombination time. The results provide useful input into the understanding of polaron pair photogeneration in low-bandgap co-polymers for photovoltaics.

Magnon Polarons in the Spin Seebeck Effect.

PubMed

Kikkawa, Takashi; Shen, Ka; Flebus, Benedetta; Duine, Rembert A; Uchida, Ken-Ichi; Qiu, Zhiyong; Bauer, Gerrit E W; Saitoh, Eiji

2016-11-11

Sharp structures in the magnetic field-dependent spin Seebeck effect (SSE) voltages of Pt/Y_{3}Fe_{5}O_{12} at low temperatures are attributed to the magnon-phonon interaction. Experimental results are well reproduced by a Boltzmann theory that includes magnetoelastic coupling. The SSE anomalies coincide with magnetic fields tuned to the threshold of magnon-polaron formation. The effect gives insight into the relative quality of the lattice and magnetization dynamics.

Multiphonon contribution to the polaron formation in cuprates with strong electron correlations and strong electron-phonon interaction

NASA Astrophysics Data System (ADS)

Ovchinnikov, Sergey G.; Makarov, Ilya A.; Kozlov, Peter A.

2017-03-01

In this work dependences of the electron band structure and spectral function in the HTSC cuprates on magnitude of electron-phonon interaction (EPI) and temperature are investigated. We use three-band p-d model with diagonal and offdiagonal EPI with breathing and buckling phonon mode in the frameworks of polaronic version of the generalized tight binding (GTB) method. The polaronic quasiparticle excitation in the system with EPI within this approach is formed by a hybridization of the local multiphonon Franck-Condon excitations with lower and upper Hubbard bands. Increasing EPI leads to transfer of spectral weight to high-energy multiphonon excitations and broadening of the spectral function. Temperature effects are taken into account by occupation numbers of local excited polaronic states and variations in the magnitude of spin-spin correlation functions. Increasing the temperature results in band structure reconstruction, spectral weight redistribution, broadening of the spectral function peak at the top of the valence band and the decreasing of the peak intensity. The effect of EPI with two phonon modes on the polaron spectral function is discussed.

Universal ultrafast signatures of photoexcitations in conjugated polymers: excitons and charge-transfer polarons

NASA Astrophysics Data System (ADS)

McBranch, Duncan W.; Kraabel, Brett; Xu, Su; Wang, Hsing-Lin; Klimov, Victor I.

1999-12-01

Using subpicosecond transient absorption spectroscopy, we have investigated the primary photoexcitations in thin films and solution of several phenylene-based conjugated polymers and an oligomer. We identify two features in the transient absorption spectra and dynamics that are common to all of the materials which we have studied from this family. The first spectral feature is a photoinduced absorption (PA) band peaking near 1 eV which has intensity-dependent dynamics which match the stimulated emission dynamics exactly over two orders of magnitude in excitation density. This band is associated with singlet intrachain excitons. The second spectral feature (observed only in thin films and aggregated solutions) is a PA band peaking near 1.8 eV, which is longer-lived than the 1 eV exciton PA band, and which has dynamics that are independent (or weakly-dependent) on excitation density. This feature is attributed to charge separated (interchain) excitations. These excitations are generated through a bimolecular process. By comparing to samples in which charged excitations are created deliberately by doping with C6O, we assign these secondary species as bound polarons.

Polaron-like vortices, dissociation transition, and self-induced pinning in magnetic superconductors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bulaevskii, L. N., E-mail: lnb@lanl.gov; Lin, S.-Z.

2013-09-15

Vortices in magnetic superconductors polarize spins nonuniformly and repolarize them when moving. At a low spin relaxation rate and at low bias currents, vortices carrying magnetic polarization clouds become polaron-like and their velocities are determined by the effective drag coefficient that is significantly bigger than the Bardeen-Stephen (BS) one. As the current increases, vortices release polarization clouds and the velocity as well as the voltage in the I-V characteristics jump to values corresponding to the BS drag coefficient at a critical current J{sub c}. The nonuniform components of the magnetic field and magnetization drop as the velocity increases, resulting inmore » weaker polarization and a discontinuous dynamic dissociation depinning transition. Experimentally, the jump shows up as a depinning transition and the corresponding current at the jump is the depinning current. As the current decreases, on the way back, vortices are retrapped by polarization clouds at the current J{sub r} < J{sub c}. As a result, the polaronic effect suppresses dissipation and enhances the critical current. Borocarbides (RE)Ni{sub 2}B{sub 2}C with a short penetration length and highly polarizable rare earth spins seem to be optimal systems for a detailed study of vortex polaron formation by measuring I-V characteristics. We also propose to use a superconductor-magnet multilayer structure to study polaronic mechanism of pinning with the goal to achieve high critical currents. The magnetic layers should have large magnetic susceptibility to enhance the coupling between vortices and magnetization in magnetic layers while the relaxation of the magnetization should be slow. For Nb and a proper magnet multilayer structure, we estimate the critical current density J{sub c} {approx} 10{sup 9} A/m{sup 2} at the magnetic field B Almost-Equal-To 1 T.« less

Influence of quasi-particle density over polaron mobility in armchair graphene nanoribbons.

PubMed

Silva, Gesiel Gomes; da Cunha, Wiliam Ferreira; de Sousa Junior, Rafael Timóteo; Almeida Fonseca, Antonio Luciano; Ribeiro Júnior, Luiz Antônio; E Silva, Geraldo Magela

2018-06-20

An important aspect concerning the performance of armchair graphene nanoribbons (AGNRs) as materials for conceiving electronic devices is related to the mobility of charge carriers in these systems. When several polarons are considered in the system, a quasi-particle wave function can be affected by that of its neighbor provided the two are close enough. As the overlap may affect the transport of the carrier, the question concerning how the density of polarons affect its mobility arises. In this work, we investigate such dependence for semiconducting AGNRs in the scope of nonadiabatic molecular dynamics. Our results unambiguously show an impact of the density on both the stability and average velocity of the quasi-particles. We have found a phase transition between regimes where increasing density stops inhibiting and starts promoting mobility; densities higher than 7 polarons per 45 Å present increasing mean velocity with increasing density. We have also established three different regions relating electric field and average velocity. For the lowest electric field regime, surpassing the aforementioned threshold results in overcoming the 0.3 Å fs-1 limit, thus representing a transition between subsonic and supersonic regimes. For the highest of the electric fields, density effects alone are responsible for a stunning difference of 1.5 Å fs-1 in the mean carrier velocity.

Interpretation of plasma impurity deposition probes. Analytic approximation

NASA Astrophysics Data System (ADS)

Stangeby, P. C.

1987-10-01

Insertion of a probe into the plasma induces a high speed flow of the hydrogenic plasma to the probe which, by friction, accelerates the impurity ions to velocities approaching the hydrogenic ion acoustic speed, i.e., higher than the impurity ion thermal speed. A simple analytic theory based on this effect provides a relation between impurity fluxes to the probe Γimp and the undisturbed impurity ion density nimp, with the hydrogenic temperature and density as input parameters. Probe size also influences the collection process and large probes are found to attract a higher flux density than small probes in the same plasma. The quantity actually measured, cimp, the impurity atom surface density (m-2) net-deposited on the probe, is related to Γimp and thus to nimp by taking into account the partial removal of deposited material caused by sputtering and the redeposition process.

Collision of impurities with Bose–Einstein condensates

NASA Astrophysics Data System (ADS)

Lingua, F.; Lepori, L.; Minardi, F.; Penna, V.; Salasnich, L.

2018-04-01

Quantum dynamics of impurities in a bath of bosons is a long-standing problem in solid-state, plasma, and atomic physics. Recent experimental and theoretical investigations with ultracold atoms have focused on this problem, studying atomic impurities immersed in an atomic Bose–Einstein condensate (BEC) and for various relative coupling strengths tuned by the Fano‑Feshbach resonance technique. Here, we report extensive numerical simulations on a closely related problem: the collision between a bosonic impurity consisting of a few 41K atoms and a BEC of 87Rb atoms in a quasi one-dimensional configuration and under a weak harmonic axial confinement. For small values of the inter-species interaction strength (regardless of its sign), we find that the impurity, which starts from outside the BEC, simply causes the BEC cloud to oscillate back and forth, but the frequency of oscillation depends on the interaction strength. For intermediate couplings, after a few cycles of oscillation the impurity is captured by the BEC, and strongly changes its amplitude of oscillation. In the strong interaction regime, if the inter-species interaction is attractive, a local maximum (bright soliton) in the BEC density occurs where the impurity is trapped; if, instead, the inter-species interaction is repulsive, the impurity is not able to enter the BEC cloud and the reflection coefficient is close to one. However, if the initial displacement of the impurity is increased, the impurity is able to penetrate the cloud, leading to the appearance of a moving hole (dark soliton) in the BEC.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Putilov, L.P., E-mail: lev.putilov@gmail.com; Tsidilkovski, V.I.

The impact of deep acceptor centers on defect thermodynamics and oxidation of wide-band-gap acceptor-doped perovskites without mixed-valence cations is studied. These deep centers are formed by the acceptor-bound small hole polarons whose stabilization energy can be high enough (significantly higher than the hole-acceptor Coulomb interaction energy). It is shown that the oxidation enthalpy ΔH{sub ox} of oxide is determined by the energy ε{sub A} of acceptor-bound states along with the formation energy E{sub V} of oxygen vacancies. The oxidation reaction is demonstrated to be either endothermic or exothermic, and the regions of ε{sub A} and E{sub V} values corresponding tomore » the positive or negative ΔH{sub ox} are determined. The contribution of acceptor-bound holes to the defect thermodynamics strongly depends on the acceptor states depth ε{sub A}: it becomes negligible at ε{sub A} less than a certain value (at which the acceptor levels are still deep). With increasing ε{sub A}, the concentration of acceptor-bound small hole polarons can reach the values comparable to the dopant content. The results are illustrated with the acceptor-doped BaZrO{sub 3} as an example. It is shown that the experimental data on the bulk hole conductivity of barium zirconate can be described both in the band transport model and in the model of hopping small polarons localized on oxygen ions away from the acceptor centers. Depending on the ε{sub A} magnitude, the oxidation reaction can be either endothermic or exothermic for both mobility mechanisms.« less

DFT +U Modeling of Hole Polarons in Organic Lead Halide Perovskites

NASA Astrophysics Data System (ADS)

Welch, Eric; Erhart, Paul; Scolfaro, Luisa; Zakhidov, Alex

Due to the ever present drive towards improved efficiencies in solar cell technology, new and improved materials are emerging rapidly. Organic halide perovskites are a promising prospect, yet a fundamental understanding of the organic perovskite structure and electronic properties is missing. Particularly, explanations of certain physical phenomena, specifically a low recombination rate and high mobility of charge carriers still remain controversial. We theoretically investigate possible formation of hole polarons adopting methodology used for oxide perovskites. The perovskite studied here is the ABX3structure, with A being an organic cation, B lead and C a halogen; the combinations studied allow for A1,xA2 , 1 - xBX1,xX2 , 3 - xwhere the alloy convention is used to show mixtures of the organic cations and/or the halogens. Two organic cations, methylammonium and formamidinium, and three halogens, iodine, chlorine and bromine are studied. Electronic structures and polaron behavior is studied through first principle density functional theory (DFT) calculations using the Vienna Ab Initio Simulation Package (VASP). Local density approximation (LDA) pseudopotentials are used and a +U Hubbard correction of 8 eV is added; this method was shown to work with oxide perovskites. It is shown that a localized state is realized with the Hubbard correction in systems with an electron removed, residing in the band gap of each different structure. Thus, hole polarons are expected to be seen in these perovskites.

Laser Blow-Off Impurity Injection Experiments at the HSX Stellarator

NASA Astrophysics Data System (ADS)

Castillo, J. F.; Bader, A.; Likin, K. M.; Anderson, D. T.; Anderson, F. S. B.; Kumar, S. T. A.; Talmadge, J. N.

2017-10-01

Results from the HSX laser blow-off experiment are presented and compared to a synthetic diagnostic implemented in the STRAHL impurity transport modeling code in order to measure the impurity transport diffusivity and convective velocity. A laser blow-off impurity injection system is used to rapidly deposit a small, controlled quantity of aluminum into the confinement volume. Five AXUV photodiode arrays are used to take time-resolved measurements of the impurity radiation. The spatially one-dimensional impurity transport code STRAHL is used to calculate a time-dependent plasma emissivity profile. Modeled intensity signals calculated from a synthetic diagnostic code provide direct comparison between plasma simulation and experimental results. An optimization algorithm with impurity transport coefficients acting as free parameters is used to fit the model to experimental data. This work is supported by US DOE Grant DE-FG02-93ER54222.

On neoclassical impurity transport in stellarator geometry

NASA Astrophysics Data System (ADS)

García-Regaña, J. M.; Kleiber, R.; Beidler, C. D.; Turkin, Y.; Maaßberg, H.; Helander, P.

2013-07-01

The impurity dynamics in stellarators has become an issue of moderate concern due to the inherent tendency of the impurities to accumulate in the core when the neoclassical ambipolar radial electric field points radially inwards (ion root regime). This accumulation can lead to collapse of the plasma due to radiative losses, and thus limit high performance plasma discharges in non-axisymmetric devices. A quantitative description of the neoclassical impurity transport is complicated by the breakdown of the assumption of small E × B drift and trapping due to the electrostatic potential variation on a flux surface \\tilde{\\Phi} compared with those due to the magnetic field gradient. This work examines the impact of this potential variation on neoclassical impurity transport in the Large Helical Device heliotron. It shows that the neoclassical impurity transport can be strongly affected by \\tilde{\\Phi} . The central numerical tool used is the δf particle in cell Monte Carlo code EUTERPE. The \\tilde{\\Phi} used in the calculations is provided by the neoclassical code GSRAKE. The possibility of obtaining a more general \\tilde{\\Phi} self-consistently with EUTERPE is also addressed and a preliminary calculation is presented.

Cloning and Identification of Recombinant Argonaute-Bound Small RNAs Using Next-Generation Sequencing.

PubMed

Gangras, Pooja; Dayeh, Daniel M; Mabin, Justin W; Nakanishi, Kotaro; Singh, Guramrit

2018-01-01

Argonaute proteins (AGOs) are loaded with small RNAs as guides to recognize target mRNAs. Since the target specificity heavily depends on the base complementarity between two strands, it is important to identify small guide and long target RNAs bound to AGOs. For this purpose, next-generation sequencing (NGS) technologies have extended our appreciation truly to the nucleotide level. However, the identification of RNAs via NGS from scarce RNA samples remains a challenge. Further, most commercial and published methods are compatible with either small RNAs or long RNAs, but are not equally applicable to both. Therefore, a single method that yields quantitative, bias-free NGS libraries to identify small and long RNAs from low levels of input will be of wide interest. Here, we introduce such a procedure that is based on several modifications of two published protocols and allows robust, sensitive, and reproducible cloning and sequencing of small amounts of RNAs of variable lengths. The method was applied to the identification of small RNAs bound to a purified eukaryotic AGO. Following ligation of a DNA adapter to RNA 3'-end, the key feature of this method is to use the adapter for priming reverse transcription (RT) wherein biotinylated deoxyribonucleotides specifically incorporated into the extended complementary DNA. Such RT products are enriched on streptavidin beads, circularized while immobilized on beads and directly used for PCR amplification. We provide a stepwise guide to generate RNA-Seq libraries, their purification, quantification, validation, and preparation for next-generation sequencing. We also provide basic steps in post-NGS data analyses using Galaxy, an open-source, web-based platform.

Effects of Shannon entropy and electric field on polaron in RbCl triangular quantum dot

NASA Astrophysics Data System (ADS)

M, Tiotsop; A, J. Fotue; S, C. Kenfack; N, Issofa; H, Fotsin; L, C. Fai

2016-04-01

In this paper, the time evolution of the quantum mechanical state of a polaron is examined using the Pekar type variational method on the condition of the electric-LO-phonon strong-coupling and polar angle in RbCl triangular quantum dot. We obtain the eigenenergies, and the eigenfunctions of the ground state, and the first excited state respectively. This system in a quantum dot can be treated as a two-level quantum system qubit and the numerical calculations are performed. The effects of Shannon entropy and electric field on the polaron in the RbCl triangular quantum dot are also studied.

Polaron formation in normal state optical conductivity of iron-based superconductor

NASA Astrophysics Data System (ADS)

Choudhary, K. K.; Lodhi, Pavitra Devi; Kaurav, Netram

2018-05-01

Normal state Optical conductivity σ(ω) of Iron-Based superconductor LaFeAsO have been investigated using polaron formation mechanism. The coherent Drude free carrier excitations as well as the incoherent motion of carriers leading to a polaron formation, originated from inter and intra layer transitions of charge carriers are incorporated in the present model. Coherent motion of Drude carriers obtained from an effective interaction potential leads to a peak at zero frequency regime which is an indication of metallic conduction in superconducting materials and also produces a long tail at higher frequencies infrared region. Whereas, the incoherent motion i.e. hopping of carriers from Fe to Fe in the FeAs layer and from FeAs layer to LaO layer produces two different peaks at around 100 cm-1 and 430 cm-1 respectively. Two contributions, Drude and hopping carriers successfully explain the anomalies observed in the optical conductivity of metallic state of the iron-based superconductors.

The Effects of Impurities on Protein Crystal Growth and Nucleation: A Preliminary Study

NASA Technical Reports Server (NTRS)

Schall, Constance A.

1998-01-01

Kubota and Mullin (1995) devised a simple model to account for the effects of impurities on crystal growth of small inorganic and organic molecules in aqueous solutions. Experimentally, the relative step velocity and crystal growth of these molecules asymptotically approach zero or non-zero values with increasing concentrations of impurities. Alternatively, the step velocity and crystal growth can linearly approach zero as the impurity concentration increases. The Kubota-Mullin model assumes that the impurity exhibits Langmuirian adsorption onto the crystal surface. Decreases in step velocities and subsequent growth rates are related to the fractional coverage (theta) of the crystal surface by adsorbed impurities; theta = Kx / (I +Kx), x = mole fraction of impurity in solution. In the presence of impurities, the relative step velocity, V/Vo, and the relative growth rate of a crystal face, G/Go, are proposed to conform to the following equations: V/Vo approx. = G/Go = 1 - (alpha)(theta). The adsorption of impurity is assumed to be rapid and in quasi-equilibrium with the crystal surface sites available. When the value of alpha, an effectiveness factor, is one the growth will asymptotically approach zero with increasing concentrations of impurity. At values less than one, growth approaches a non-zero value asymptotically. When alpha is much greater than one, there will be a linear relationship between impurity concentration and growth rates. Kubota and Mullin expect alpha to decrease with increasing supersaturation and shrinking size of a two dimensional nucleus. It is expected that impurity effects on protein crystal growth will exhibit behavior similar to that of impurities in small molecule growth. A number of proteins were added to purified chicken egg white lysozyme, the effect on crystal nucleation and growth assessed.

Shallow trapping vs. deep polarons in a hybrid lead halide perovskite, CH3NH3PbI3.

PubMed

Kang, Byungkyun; Biswas, Koushik

2017-10-18

There has been considerable speculation over the nature of charge carriers in organic-inorganic hybrid perovskites, i.e., whether they are free and band-like, or they are prone to self-trapping via short range deformation potentials. Unusually long minority-carrier diffusion lengths and moderate-to-low mobilities, together with relatively few deep defects add to their intrigue. Here we implement density functional methods to investigate the room-temperature, tetragonal phase of CH 3 NH 3 PbI 3 . We compare charge localization behavior at shallow levels and associated lattice relaxation versus those at deep polaronic states. The shallow level originates from screened Coulomb interaction between the perturbed host and an excited electron or hole. The host lattice has a tendency towards forming these shallow traps where the electron or hole is localized not too far from the band edge. In contrast, there is a considerable potential barrier that must be overcome in order to initiate polaronic hole trapping. The formation of a hole polaron (I 2 - center) involves strong lattice relaxation, including large off-center displacement of the organic cation, CH 3 NH 3 + . This type of deep polaron is energetically unfavorable, and active shallow traps are expected to shape the carrier dynamics in this material.

Predictive modelling of JT-60SA high-beta steady-state plasma with impurity accumulation

NASA Astrophysics Data System (ADS)

Hayashi, N.; Hoshino, K.; Honda, M.; Ide, S.

2018-06-01

The integrated modelling code TOPICS has been extended to include core impurity transport, and applied to predictive modelling of JT-60SA high-beta steady-state plasma with the accumulation of impurity seeded to reduce the divertor heat load. In the modelling, models and conditions are selected for a conservative prediction, which considers a lower bound of plasma performance with the maximum accumulation of impurity. The conservative prediction shows the compatibility of impurity seeding with core plasma with high-beta (β N  >  3.5) and full current drive conditions, i.e. when Ar seeding reduces the divertor heat load below 10 MW m‑2, its accumulation in the core is so moderate that the core plasma performance can be recovered by additional heating within the machine capability to compensate for Ar radiation. Due to the strong dependence of accumulation on the pedestal density gradient, high separatrix density is important for the low accumulation as well as the low divertor heat load. The conservative prediction also shows that JT-60SA has enough capability to explore the divertor heat load control by impurity seeding in high-beta steady-state plasmas.

Comparative analysis of magnetic resonance in the polaron pair recombination and the triplet exciton-polaron quenching models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mkhitaryan, V. V.; Danilovic, D.; Hippola, C.

We present a comparative theoretical study of magnetic resonance within the polaron pair recombination (PPR) and the triplet exciton-polaron quenching (TPQ) models. Both models have been invoked to interpret the photoluminescence detected magnetic resonance (PLDMR) results in π-conjugated materials and devices. We show that resonance line shapes calculated within the two models differ dramatically in several regards. First, in the PPR model, the line shape exhibits unusual behavior upon increasing the microwave power: it evolves from fully positive at weak power to fully negative at strong power. In contrast, in the TPQ model, the PLDMR is completely positive, showing amore » monotonic saturation. Second, the two models predict different dependencies of the resonance signal on the photoexcitation power, PL. At low PL, the resonance amplitude Δ I/I is ∝ PL within the PPR model, while it is ∝ P2L crossing over to P3L within the TPQ model. On the physical level, the differences stem from different underlying spin dynamics. Most prominently, a negative resonance within the PPR model has its origin in the microwave-induced spin-Dicke effect, leading to the resonant quenching of photoluminescence. The spin-Dicke effect results from the spin-selective recombination, leading to a highly correlated precession of the on-resonance pair partners under the strong microwave power. This effect is not relevant for TPQ mechanism, where the strong zero-field splitting renders the majority of triplets off resonance. On the technical level, the analytical evaluation of the line shapes for the two models is enabled by the fact that these shapes can be expressed via the eigenvalues of a complex Hamiltonian. This bypasses the necessity of solving the much larger complex linear system of the stochastic Liouville equations. Lastly, our findings pave the way towards a reliable discrimination between the two mechanisms via cw PLDMR.« less

Comparative analysis of magnetic resonance in the polaron pair recombination and the triplet exciton-polaron quenching models

DOE PAGES

Mkhitaryan, V. V.; Danilovic, D.; Hippola, C.; ...

2018-01-03

We present a comparative theoretical study of magnetic resonance within the polaron pair recombination (PPR) and the triplet exciton-polaron quenching (TPQ) models. Both models have been invoked to interpret the photoluminescence detected magnetic resonance (PLDMR) results in π-conjugated materials and devices. We show that resonance line shapes calculated within the two models differ dramatically in several regards. First, in the PPR model, the line shape exhibits unusual behavior upon increasing the microwave power: it evolves from fully positive at weak power to fully negative at strong power. In contrast, in the TPQ model, the PLDMR is completely positive, showing amore » monotonic saturation. Second, the two models predict different dependencies of the resonance signal on the photoexcitation power, PL. At low PL, the resonance amplitude Δ I/I is ∝ PL within the PPR model, while it is ∝ P2L crossing over to P3L within the TPQ model. On the physical level, the differences stem from different underlying spin dynamics. Most prominently, a negative resonance within the PPR model has its origin in the microwave-induced spin-Dicke effect, leading to the resonant quenching of photoluminescence. The spin-Dicke effect results from the spin-selective recombination, leading to a highly correlated precession of the on-resonance pair partners under the strong microwave power. This effect is not relevant for TPQ mechanism, where the strong zero-field splitting renders the majority of triplets off resonance. On the technical level, the analytical evaluation of the line shapes for the two models is enabled by the fact that these shapes can be expressed via the eigenvalues of a complex Hamiltonian. This bypasses the necessity of solving the much larger complex linear system of the stochastic Liouville equations. Lastly, our findings pave the way towards a reliable discrimination between the two mechanisms via cw PLDMR.« less

Comparative analysis of magnetic resonance in the polaron pair recombination and the triplet exciton-polaron quenching models

NASA Astrophysics Data System (ADS)

Mkhitaryan, V. V.; Danilović, D.; Hippola, C.; Raikh, M. E.; Shinar, J.

2018-01-01

We present a comparative theoretical study of magnetic resonance within the polaron pair recombination (PPR) and the triplet exciton-polaron quenching (TPQ) models. Both models have been invoked to interpret the photoluminescence detected magnetic resonance (PLDMR) results in π -conjugated materials and devices. We show that resonance line shapes calculated within the two models differ dramatically in several regards. First, in the PPR model, the line shape exhibits unusual behavior upon increasing the microwave power: it evolves from fully positive at weak power to fully negative at strong power. In contrast, in the TPQ model, the PLDMR is completely positive, showing a monotonic saturation. Second, the two models predict different dependencies of the resonance signal on the photoexcitation power, PL. At low PL, the resonance amplitude Δ I /I is ∝PL within the PPR model, while it is ∝PL2 crossing over to PL3 within the TPQ model. On the physical level, the differences stem from different underlying spin dynamics. Most prominently, a negative resonance within the PPR model has its origin in the microwave-induced spin-Dicke effect, leading to the resonant quenching of photoluminescence. The spin-Dicke effect results from the spin-selective recombination, leading to a highly correlated precession of the on-resonance pair partners under the strong microwave power. This effect is not relevant for TPQ mechanism, where the strong zero-field splitting renders the majority of triplets off resonance. On the technical level, the analytical evaluation of the line shapes for the two models is enabled by the fact that these shapes can be expressed via the eigenvalues of a complex Hamiltonian. This bypasses the necessity of solving the much larger complex linear system of the stochastic Liouville equations. Our findings pave the way towards a reliable discrimination between the two mechanisms via cw PLDMR.

Lead halide perovskites: Crystal-liquid duality, phonon glass electron crystals, and large polaron formation

PubMed Central

Miyata, Kiyoshi; Atallah, Timothy L.; Zhu, X.-Y.

2017-01-01

Lead halide perovskites have been demonstrated as high performance materials in solar cells and light-emitting devices. These materials are characterized by coherent band transport expected from crystalline semiconductors, but dielectric responses and phonon dynamics typical of liquids. This “crystal-liquid” duality implies that lead halide perovskites belong to phonon glass electron crystals, a class of materials believed to make the most efficient thermoelectrics. We show that the crystal-liquid duality and the resulting dielectric response are responsible for large polaron formation and screening of charge carriers, leading to defect tolerance, moderate charge carrier mobility, and radiative recombination properties. Large polaron formation, along with the phonon glass character, may also explain the marked reduction in hot carrier cooling rates in these materials. PMID:29043296

Complexity of Quantum Impurity Problems

NASA Astrophysics Data System (ADS)

Bravyi, Sergey; Gosset, David

2017-12-01

We give a quasi-polynomial time classical algorithm for estimating the ground state energy and for computing low energy states of quantum impurity models. Such models describe a bath of free fermions coupled to a small interacting subsystem called an impurity. The full system consists of n fermionic modes and has a Hamiltonian {H=H_0+H_{imp}}, where H 0 is quadratic in creation-annihilation operators and H imp is an arbitrary Hamiltonian acting on a subset of O(1) modes. We show that the ground energy of H can be approximated with an additive error {2^{-b}} in time {n^3 \\exp{[O(b^3)]}}. Our algorithm also finds a low energy state that achieves this approximation. The low energy state is represented as a superposition of {\\exp{[O(b^3)]}} fermionic Gaussian states. To arrive at this result we prove several theorems concerning exact ground states of impurity models. In particular, we show that eigenvalues of the ground state covariance matrix decay exponentially with the exponent depending very mildly on the spectral gap of H 0. A key ingredient of our proof is Zolotarev's rational approximation to the {√{x}} function. We anticipate that our algorithms may be used in hybrid quantum-classical simulations of strongly correlated materials based on dynamical mean field theory. We implemented a simplified practical version of our algorithm and benchmarked it using the single impurity Anderson model.

Optical phonon modes and polaron related parameters in GaxIn1-xP

NASA Astrophysics Data System (ADS)

Bouarissa, N.; Algarni, H.; Al-Hagan, O. A.; Khan, M. A.; Alhuwaymel, T. F.

2018-02-01

Based on a pseudopotential approach under the virtual crystal approximation that includes the effect of compositional disorder, the optical lattice vibration frequencies and polaron related parameters in zinc-blende GaxIn1-xP have been studied. Our findings showed generally reasonably good accord with data in the literature. Other case, our results are predictions. The composition dependence of longitudinal optical (LO) and transverse optical (TO) phonon modes, LO-TO splittings, Frӧhlich coupling parameter, Debye temperature of LO phonon frequency, and polaron effective mass has been analyzed and discussed. While a non-monotonic behavior has been noticed for the LO and TO phonon frequencies versus Ga concentration x, a monotonic behavior has been observed for the rest of the features of interest. The information derived from this investigation may be useful for optoelectronic technological applications.

Chain Length Dependence of Energies of Electron and Triplet Polarons in Oligofluorenes

DOE PAGES

Chen, Hung Cheng; Sreearunothai, Paiboon; Cook, Andrew R.; ...

2017-03-01

Bimolecular equilibria measured the one-electron reduction potentials and triplet free energies (ΔG° T) of oligo(9,9-dihexyl)fluorenes and a polymer with lengths of n = 1–10 and 57 repeat units. We can accurately measure one-electron potentials electrochemically only for the shorter oligomers. Starting at n = 1 the free energies change rapidly with increasing length and become constant for lengths longer than the delocalization length. Both the reduction potentials and triplet energies can be understood as the sum of a free energy for a fixed polaron and a positional entropy. Furthermore, the positional entropy increases gradually with length beyond the delocalization lengthmore » due to the possible occupation sites of the charge or the triplet exciton. Our results reinforce the view that charges and triplet excitons in conjugated chains exist as polarons and find that positional entropy can replace a popular empirical model of the energetics.« less

Madelung and Hubbard interactions in polaron band model of doped organic semiconductors

PubMed Central

Png, Rui-Qi; Ang, Mervin C.Y.; Teo, Meng-How; Choo, Kim-Kian; Tang, Cindy Guanyu; Belaineh, Dagmawi; Chua, Lay-Lay; Ho, Peter K.H.

2016-01-01

The standard polaron band model of doped organic semiconductors predicts that density-of-states shift into the π–π* gap to give a partially filled polaron band that pins the Fermi level. This picture neglects both Madelung and Hubbard interactions. Here we show using ultrahigh workfunction hole-doped model triarylamine–fluorene copolymers that Hubbard interaction strongly splits the singly-occupied molecular orbital from its empty counterpart, while Madelung (Coulomb) interactions with counter-anions and other carriers markedly shift energies of the frontier orbitals. These interactions lower the singly-occupied molecular orbital band below the valence band edge and give rise to an empty low-lying counterpart band. The Fermi level, and hence workfunction, is determined by conjunction of the bottom edge of this empty band and the top edge of the valence band. Calculations are consistent with the observed Fermi-level downshift with counter-anion size and the observed dependence of workfunction on doping level in the strongly doped regime. PMID:27582355

Nematic superconductivity in CuxBi2Se3 : Surface Andreev bound states

NASA Astrophysics Data System (ADS)

Hao, Lei; Ting, C. S.

2017-10-01

We study theoretically the topological surface states (TSSs) and the possible surface Andreev bound states (SABSs) of CuxBi2Se3 , which is known to be a topological insulator at x =0 . The superconductivity (SC) pairing of this compound is assumed to have broken spin-rotation symmetry, similar to that of the A-phase of 3He as suggested by recent nuclear-magnetic resonance experiments. For both spheroidal and corrugated cylindrical Fermi surfaces with the hexagonal warping terms, we show that the bulk SC gap is rather anisotropic; the minimum of the gap is negligibly small as compared to the maximum of the gap. This would make the fully gapped pairing effectively nodal. For a clean system, our results indicate the bulk of this compound to be a topological superconductor with the SABSs appearing inside the bulk SC gap. The zero-energy SABSs, which are Majorana fermions, together with the TSSs not gapped by the pairing, produce a zero-energy peak in the surface density of states (SDOS). The SABSs are expected to be stable against short-range nonmagnetic impurities, and the local SDOS is calculated around a nonmagnetic impurity. The relevance of our results to experiments is discussed.

Measurements of Impurity Particle Transport Associated with Drift-Wave Turbulence in MST

NASA Astrophysics Data System (ADS)

Nishizawa, Takashi; Nornberg, Mark; Boguski, John; Craig, Darren; den Hartog, Daniel; Pueschel, M. J.; Sarff, John; Terry, Paul; Williams, Zach; Xing, Zichuan

2017-10-01

Understanding and controlling impurity transport in a toroidal magnetized plasma is one of the critical issues that need to be addressed in order to achieve controlled fusion. Gyrokinetic modeling shows turbulence can drive impurity transport, but direct measurements of the turbulent flux have not been made. Particle balance is typically used to infer the presence of turbulent impurity transport. We report, for the first time in a toroidal plasma, direct measurements of turbulence-driven impurity transport. Trapped electron mode (TEM) turbulence appears in MST plasmas when MHD tearing fluctuations are suppressed. Impurity ion-Doppler spectroscopy is used to correlate impurity density and radial velocity fluctuations associated with TEM. Small Doppler shifts associated with the radial velocity fluctuations (rms 1km/s) are resolved with the use of a new linearized spectrum correlation analysis method, which improves the rejection of Poisson noise. The method employs frequency-domain correlation analysis to expose the fluctuation and transport spectrum. The C+ 2 impurity transport velocity driven by turbulence is found to be 48m/s (inward), which is sufficiently large to impact an impurity flux balance in MST improved-confinement plasmas. This work is supported by the US DOE.

Crossover from impurity to valence band in diluted magnetic semiconductors: Role of Coulomb attraction by acceptors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Popescu, Florentin; Sen, Cengiz; Dagotto, Elbio R

2007-01-01

The crossover between an impurity band (IB) and a valence band (VB) regime as a function of the magnetic impurity concentration in a model for diluted magnetic semiconductors (DMSs) is studied systematically by taking into consideration the Coulomb attraction between the carriers and the magnetic impurities. The density of states and the ferromagnetic transition temperature of a spin-fermion model applied to DMSs are evaluated using dynamical mean-field theory and Monte Carlo (MC) calculations. It is shown that the addition of a square-well-like attractive potential can generate an IB at small enough Mn doping x for values of the p-d exchangemore » J that are not strong enough to generate one by themselves. We observe that the IB merges with the VB when x>=xc where xc is a function of J and the Coulomb strength V. Using MC simulations, we demonstrate that the range of the Coulomb attraction plays an important role. While the on-site attraction, which has been used in previous numerical simulations, effectively renormalizes J for all values of x, an unphysical result, a nearest-neighbor range attraction renormalizes J only at very low dopings, i.e., until the bound holes wave functions start to overlap. Thus, our results indicate that the Coulomb attraction can be neglected to study Mn-doped GaSb, GaAs, and GaP in the relevant doping regimes, but it should be included in the case of Mn-doped GaN, which is expected to be in the IB regime.« less

Behavior of some singly ionized, heavy-ion impurities during compression in a theta-pinch plasma

NASA Technical Reports Server (NTRS)

Jalufka, N. W.

1975-01-01

The introduction of a small percentage of an impurity gas containing a desired element into a theta-pinch plasma is a standard procedure used to investigate the spectra and atomic processes of the element. This procedure assumes that the mixing ratio of impurity-to-fill gases remains constant during the collapse and heating phase. Spectroscopic investigations of the constant-mixing-ratio assumption for a 2% neon and argon impurity verifies the assumption only for the neon impurity. However, for the 2% argon impurity, only 20 to 25% of the argon is in the high-temperature compressed plasma. It is concluded that the constant-mixing-ratio assumption is not applicable to the argon impurity.

Spin-polaron nature of fermion quasiparticles and their d-wave pairing in cuprate superconductors

NASA Astrophysics Data System (ADS)

Val'kov, V. V.; Dzebisashvili, D. M.; Barabanov, A. F.

2016-11-01

In the framework of the spin-fermion model, to which the Emery model is reduced in the limit of strong electron correlations, it is shown that the fermion quasiparticles in cuprate high- T c superconductors (HTSCs) arise under a strong effect of exchange coupling between oxygen holes and spins of copper ions. This underlies the spin-polaron nature of fermion quasiparticles in cuprate HTSCs. The Cooper instability with respect to the d-wave symmetry of the order parameter is revealed for an ensemble of such quasiparticles. For the normal phase, the spin-polaron concept allows us to reproduce the fine details in the evolution of the Fermi surface with the changes in the doping level x observed in experiment for La2-xSrxCuO4. The calculated T-x phase diagram correlates well with the available experimental data for cuprate HTSCs.

Impurity transport during neutral beam injection in the ISX-B tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Isler, R. C.; Crume, E. C.; Arnurius, D. E.

1980-10-01

In ohmically heated ISX-B discharges, both the intrinsic iron impurity ions and small amounts of argon introduced as a test gas accumulate at the center of the plasma. But during certain beam-heated discharges, it appears that this accumulation does not take place. These results may reflect the conclusion of Stacey and Sigmar that momentum transferred from the beams to the plasma can inhibit inward impurity transport.

Effect of partially ionized impurities and radiation on the effective critical electric field for runaway generation

NASA Astrophysics Data System (ADS)

Hesslow, L.; Embréus, O.; Wilkie, G. J.; Papp, G.; Fülöp, T.

2018-07-01

We derive a formula for the effective critical electric field for runaway generation and decay that accounts for the presence of partially ionized impurities in combination with synchrotron and bremsstrahlung radiation losses. We show that the effective critical field is drastically larger than the classical Connor–Hastie field, and even exceeds the value obtained by replacing the free electron density by the total electron density (including both free and bound electrons). Using a kinetic equation solver with an inductive electric field, we show that the runaway current decay after an impurity injection is expected to be linear in time and proportional to the effective critical electric field in highly inductive tokamak devices. This is relevant for the efficacy of mitigation strategies for runaway electrons since it reduces the required amount of injected impurities to achieve a certain current decay rate.

Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Zhixiao; Balbuena, Perla B.; Mukherjee, Partha P.

Poor electronic conductivity of bulk lithium sulfide (Li 2S) is a critical challenge for the debilitating performance of the lithium–sulfur battery. In this study we focus on investigating the thermodynamic and kinetic properties of native defects in Li 2S based on a first-principles approach. It is found that the hole polaron p + can form in Li 2S by removing a 3p electron from an S 2– anion. The p + diffusion barrier is only 90 meV, which is much lower than the Li vacancy (V Li –) diffusion barrier. Hence p + has the potential to serve as amore » charge carrier in the discharge product. Once the vacancy–polaron complex (V Li -––2p +) forms, the charge transport will be hindered due to the relatively higher diffusion barrier of the complex. Heteroatom dopants, which can decrease the p + formation energy and increase V Li – formation energy, are expected to be introduced to the discharge product to improve the electronic conductivity.« less

Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries

DOE PAGES

Liu, Zhixiao; Balbuena, Perla B.; Mukherjee, Partha P.

2017-07-24

Poor electronic conductivity of bulk lithium sulfide (Li 2S) is a critical challenge for the debilitating performance of the lithium–sulfur battery. In this study we focus on investigating the thermodynamic and kinetic properties of native defects in Li 2S based on a first-principles approach. It is found that the hole polaron p + can form in Li 2S by removing a 3p electron from an S 2– anion. The p + diffusion barrier is only 90 meV, which is much lower than the Li vacancy (V Li –) diffusion barrier. Hence p + has the potential to serve as amore » charge carrier in the discharge product. Once the vacancy–polaron complex (V Li -––2p +) forms, the charge transport will be hindered due to the relatively higher diffusion barrier of the complex. Heteroatom dopants, which can decrease the p + formation energy and increase V Li – formation energy, are expected to be introduced to the discharge product to improve the electronic conductivity.« less

Generalized formula for electron emission taking account of the polaron effect

NASA Astrophysics Data System (ADS)

Barengolts, Yu A.; Beril, S. I.; Barengolts, S. A.

2018-01-01

A generalized formula is derived for the electron emission current as a function of temperature, field, and electron work function in a metal-dielectric system that takes account of the quantum nature of the image forces. In deriving the formula, the Fermi-Dirac distribution for electrons in a metal and the quantum potential of the image obtained in the context of electron polaron theory are used.

Impurity-induced divertor plasma oscillations

DOE PAGES

Smirnov, R. D.; Kukushkin, A. S.; Krasheninnikov, S. I.; ...

2016-01-07

Two different oscillatory plasma regimes induced by seeding the plasma with high- and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high- and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ionmore » transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. As a result, the implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed.« less

Pfirsch–Schlüter neoclassical heavy impurity transport in a rotating plasma

DOE PAGES

Belli, Emily A.; Candy, Jefferey M.; Angioni, C.

2014-11-07

In this paper, we extend previous analytic theories for the neoclassical transport of a trace heavy impurity in a rotating plasma in the Pfirsch-Schl¨uter regime. The complete diffusive and convective components of the ambipolar particle flux are derived. The solution is valid for arbitrary impurity charge and impurity Mach number and for general geometry. Inclusion of finite main ion temperature gradient effects is shown in the small ion Mach number limit. A simple interpolation formula is derived for the case of high impurity charge and circular geometry. While an enhancement of the diffusion coefficient is found for order one impuritymore » Mach number, a reduction due to the rotation-driven poloidal asymmetry in the density occurs for very large Mach number.« less

Mobility balance in the light-emitting layer governs the polaron accumulation and operational stability of organic light-emitting diodes

NASA Astrophysics Data System (ADS)

Kim, Jae-Min; Lee, Chang-Heon; Kim, Jang-Joo

2017-11-01

Organic light-emitting diode (OLED) displays are lighter and more flexible, have a wider color gamut, and consume less power than conventional displays. Stable materials and the structural design of the device are important for OLED longevity. Control of charge transport and accumulation in the device is particularly important because the interaction of excitons and polarons results in material degradation. This research investigated the charge dynamics of OLEDs experimentally and by drift-diffusion modeling. Parallel capacitance-voltage measurements of devices provided knowledge of charge behavior at different driving voltages. A comparison of exciplex-forming co-host and single host structures established that the mobility balance in the emitting layers determined the amount of accumulated polarons in those layers. Consequently, an exciplex-forming co-host provides a superior structure in terms of device lifetime and efficiency because of its well-balanced mobility. Minimizing polaron accumulation is key to achieving long OLED device lifetimes. This is a crucial aspect of device physics that must be considered in the device design structure.

Controlling n-type doping in MoO 3

DOE PAGES

Peelaers, H.; Chabinyc, M. L.; Van de Walle, C. G.

2017-02-27

Here, we study the electronic properties of native defects and intentional dopant impurities in MoO 3, a widely used transparent conductor. Using first-principles hybrid functional calculations, we show that electron polarons can be self-trapped, but they can also bind to defects; thus, they play an important role in understanding the properties of doped MoO 3. Our calculations show that oxygen vacancies can cause unintentional n-type doping in MoO 3. Mo vacancies are unlikely to form. Tc and Re impurities on the Mo site and halogens (F, Cl, and Br) on the O site all act as shallow donors but trapmore » electron polarons. Fe, Ru, and Os impurities are amphoteric and will compensate n-type MoO 3. Mn dopants are also amphoteric, and they show interesting magnetic properties. These results support the design of doping approaches that optimally exploit functionality.« less

Direct experimental evidence for photoinduced strong-coupling polarons in organolead halide perovskite nanoparticles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Kaibo; Qatar Univ., Doha; Abdellah, Mohamed

Echoing the roaring success of their bulk coun-terparts, nano-objects built from organolead halide perov-skites (OLHP) present bright prospects for surpassing the performances of their conventional organic and inorganic analogues in photodriven technologies. Unraveling the pho-toinduced charge dynamics is essential for optimizing OLHP optoelectronic functionalities. However, mapping the carri-er-lattice interactions remains challenging, owing to their manifestations on multiple length scales and time scales. By correlating ultrafast time-resolved optical and X-ray absorp-tion measurements, this work reveals the photoinduced formation of strong-coupling polarons in CH 3NH 3PbBr 3 nanoparticles. Such polarons originate from the self-trapping of electrons in the net Coulombic field causedmore » by the dis-placed inorganic nuclei and the oriented organic cations. The transient structural change detected at the Pb L 3 X-ray ab-sorption edge is well captured by a distortion with average bond elongation in the [PbBr 6] 2- motif. As a result, general implications for designing novel OLHP nanomaterials targeting the active utilization of these quasi-particles are outlined.« less

Direct experimental evidence for photoinduced strong-coupling polarons in organolead halide perovskite nanoparticles

DOE PAGES

Zheng, Kaibo; Qatar Univ., Doha; Abdellah, Mohamed; ...

2016-10-28

Echoing the roaring success of their bulk coun-terparts, nano-objects built from organolead halide perov-skites (OLHP) present bright prospects for surpassing the performances of their conventional organic and inorganic analogues in photodriven technologies. Unraveling the pho-toinduced charge dynamics is essential for optimizing OLHP optoelectronic functionalities. However, mapping the carri-er-lattice interactions remains challenging, owing to their manifestations on multiple length scales and time scales. By correlating ultrafast time-resolved optical and X-ray absorp-tion measurements, this work reveals the photoinduced formation of strong-coupling polarons in CH 3NH 3PbBr 3 nanoparticles. Such polarons originate from the self-trapping of electrons in the net Coulombic field causedmore » by the dis-placed inorganic nuclei and the oriented organic cations. The transient structural change detected at the Pb L 3 X-ray ab-sorption edge is well captured by a distortion with average bond elongation in the [PbBr 6] 2- motif. As a result, general implications for designing novel OLHP nanomaterials targeting the active utilization of these quasi-particles are outlined.« less

Impurities in silicon solar cells

NASA Technical Reports Server (NTRS)

Hopkins, R. H.

1985-01-01

Metallic impurities, both singly and in combinations, affect the performance of silicon solar cells. Czochralski silicon web crystals were grown with controlled additions of secondary impurities. The primary electrical dopants were boron and phosphorus. The silicon test ingots were grown under controlled and carefully monitored conditions from high-purity charge and dopant material to minimize unintentional contamination. Following growth, each crystal was characterized by chemical, microstructural, electrical, and solar cell tests to provide a detailed and internally consistent description of the relationships between silicon impurity concentration and solar cell performance. Deep-level spectroscopy measurements were used to measure impurity concentrations at levels below the detectability of other techniques and to study thermally-induced changes in impurity activity. For the majority of contaminants, impurity-induced performance loss is due to a reduction of the base diffusion length. From these observations, a semi-empirical model which predicts cell performance as a function of metal impurity concentration was formulated. The model was then used successfully to predict the behavior of solar cells bearing as many as 11 different impurities.

Polaron conductivity mechanism in oxalic acid dihydrate: ac conductivity experiment

NASA Astrophysics Data System (ADS)

Levstik, Adrijan; Filipič, Cene; Bobnar, Vid; Levstik, Iva; Hadži, Dušan

2006-10-01

The ac electrical conductivity of the oxalic acid dihydrate ( α -POX) was investigated as a function of the frequency and temperature. The real part of the complex ac electrical conductivity was found to follow the universal dielectric response σ'∝νs , indicating that hopping or tunneling of localized charge carriers governs the electrical transport. A detailed analysis of the temperature dependence of the exponent s revealed that in a broad temperature range 50-200K the tunneling of polarons is the dominating charge transport mechanism.

Semiclassical and quantum polarons in crystalline acetanilide

NASA Astrophysics Data System (ADS)

Hamm, P.; Tsironis, G. P.

2007-08-01

Crystalline acetanilide is a an organic solid with peptide bond structure similar to that of proteins. Two states appear in the amide I spectral region having drastically different properties: one is strongly temperature dependent and disappears at high temperatures while the other is stable at all temperatures. Experimental and theoretical work over the past twenty five years has assigned the former to a selftrapped state while the latter to an extended free exciton state. In this article we review the experimental and theoretical developments on acetanilide paying particular attention to issues that are still pending. Although the interpretation of the states is experimentally sound, we find that specific theoretical comprehension is still lacking. Among the issues that that appear not well understood is the effective dimensionality of the selftrapped polaron and free exciton states.

Many body effects in a widely tunable Bose-Fermi mixture

NASA Astrophysics Data System (ADS)

Ahamdi, Peyman; Wu, Cheng-Hsun; Santiago, Ibon; Park, Jee Woo; Zwierlein, Martin

2011-05-01

A Bose-Einstein condensate immersed in the Fermi sea provides a rich platform for the study of many body effects such as polaron physics, boson-induced superfluidity and models of high-tc superconductivity. Few bosonic impurities in a Fermi sea form bosonic polarons, dressed quasi-particles that can condense, while few fermionic impurities in a Bose condensate might dress into heavy fermions with an immense increase of the effective mass. In an atom trap, both extremes of boson-fermion imbalance can in principle be realized in one and the same sample. Recently we have realized a Bose Einstein condensate of 41K immersed in a Fermi sea of 40K at T /TF = 0.3 and detected a wide Feshbach resonance between them. The mixture's lifetime is long enough so that bosonic polarons should form at an expected binding energy of about 0.6 TF. In this talk I will summarize our observations and the progress we have made to detect polaron physics in Bose-Fermi mixtures. This work was supported by the NSF, AFOSR-MURI, AFOSR-YIP, ARO-MURI, a grant from the Army Research Office with funding from the DARPA OLE program, the David and Lucille Packard Foundation and the Alfred P. Sloan Foundation.

Perturbation theory of a superconducting 0 - π impurity quantum phase transition.

PubMed

Žonda, M; Pokorný, V; Janiš, V; Novotný, T

2015-03-06

A single-level quantum dot with Coulomb repulsion attached to two superconducting leads is studied via the perturbation expansion in the interaction strength. We use the Nambu formalism and the standard many-body diagrammatic representation of the impurity Green functions to formulate the Matsubara self-consistent perturbation expansion. We show that at zero temperature second order of the expansion in its spin-symmetric version yields a nearly perfect agreement with the numerically exact calculations for the position of the 0 - π phase boundary at which the Andreev bound states reach the Fermi energy as well as for the values of single-particle quantities in the 0-phase. We present results for phase diagrams, level occupation, induced local superconducting gap, Josephson current, and energy of the Andreev bound states with the precision surpassing any (semi)analytical approaches employed thus far.

Influence of hydrogen impurities on p-type resistivity in Mg-doped GaN films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Jing; Zhao, Degang, E-mail: dgzhao@red.semi.ac.cn; Jiang, Desheng

2015-03-15

The effects of hydrogen impurities on p-type resistivity in Mg-doped GaN films were investigated. It was found that hydrogen impurities may have the dual role of passivating Mg{sub Ga} acceptors and passivating donor defects. A decrease in p-type resistivity when O{sub 2} is introduced during the postannealing process is attributed to the fact that annealing in an O{sub 2}-containing environment can enhance the dissociation of Mg{sub Ga}-H complexes as well as the outdiffusion of H atoms from p-GaN films. However, low H concentrations are not necessarily beneficial in Mg-doped GaN films, as H atoms may also be bound at donormore » species and passivate them, leading to the positive effect of reduced compensation.« less

Formation and stability of impurity "snakes" in tokamak plasmas.

PubMed

Delgado-Aparicio, L; Sugiyama, L; Granetz, R; Gates, D A; Rice, J E; Reinke, M L; Bitter, M; Fredrickson, E; Gao, C; Greenwald, M; Hill, K; Hubbard, A; Hughes, J W; Marmar, E; Pablant, N; Podpaly, Y; Scott, S; Wilson, R; Wolfe, S; Wukitch, S

2013-02-08

New observations of the formation and dynamics of long-lived impurity-induced helical "snake" modes in tokamak plasmas have recently been carried out on Alcator C-Mod. The snakes form as an asymmetry in the impurity ion density that undergoes a seamless transition from a small helically displaced density to a large crescent-shaped helical structure inside q<1, with a regularly sawtoothing core. The observations show that the conditions for the formation and persistence of a snake cannot be explained by plasma pressure alone. Instead, many features arise naturally from nonlinear interactions in a 3D MHD model that separately evolves the plasma density and temperature.

Impurity effects in transition metal silicides

NASA Technical Reports Server (NTRS)

Lien, C.-D.; Nicolet, M.-A.

1984-01-01

Impurities can affect the properties of silicides directly by virtue of their presence. Impurities can also influence the processes by which silicides are formed. The effect of impurities on the reaction of transition metal films with a silicon substrate induced by thermal annealing are well documented. The interpretation of these results is discussed. It is shown that impurity redistribution is a major factor in determining how significant the effect of an impurity is. Redistribution observed for dopant impurities is also discussed.

Effect of impurities and processing on silicon solar cells. Volume 1: Characterization methods for impurities in silicon and impurity effects data base

NASA Technical Reports Server (NTRS)

Hopkins, R. H.; Davis, J. R.; Rohatgi, A.; Campbell, R. B.; Blais, P. D.; Rai-Choudhury, P.; Stapleton, R. E.; Mollenkopf, H. C.; Mccormick, J. R.

1980-01-01

Two major topics are treated: methods to measure and evaluate impurity effects in silicon and comprehensive tabulations of data derived during the study. Discussions of deep level spectroscopy, detailed dark I-V measurements, recombination lifetime determination, scanned laser photo-response, conventional solar cell I-V techniques, and descriptions of silicon chemical analysis are presented and discussed. The tabulated data include lists of impurity segregation coefficients, ingot impurity analyses and estimated concentrations, typical deep level impurity spectra, photoconductive and open circuit decay lifetimes for individual metal-doped ingots, and a complete tabulation of the cell I-V characteristics of nearly 200 ingots.

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

NASA Astrophysics Data System (ADS)

Merker, L.; Costi, T. A.

2012-08-01

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

Direct Measurements of Magnetic Polarons in Cd 1–xMn x Se Nanocrystals from Resonant Photoluminescence

DOE PAGES

Rice, W. D.; Liu, W.; Pinchetti, V.; ...

2017-04-07

In semiconductors, quantum confinement can greatly enhance the interaction between band carriers (electrons and holes) and dopant atoms. One manifestation of this enhancement is the increased stability of exciton magnetic polarons in magnetically doped nanostructures. In the limit of very strong 0D confinement that is realized in colloidal semiconductor nanocrystals, a single exciton can exert an effective exchange field B ex on the embedded magnetic dopants that exceeds several tesla. Here we use the very sensitive method of resonant photoluminescence (PL) to directly measure the presence and properties of exciton magnetic polarons in colloidal Cd 1–xMn xSe nanocrystals. Despite smallmore » Mn 2+ concentrations (x = 0.4–1.6%), large polaron binding energies up to ~26 meV are observed at low temperatures via the substantial Stokes shift between the pump laser and the resonant PL maximum, indicating nearly complete alignment of all Mn 2+ spins by B exex ≈ 10 T in these nanocrystals, in good agreement with theoretical estimates. Further, the emission line widths provide direct insight into the statistical fluctuations of the Mn 2+ spins. In conclusion, these resonant PL studies provide detailed insight into collective magnetic phenomena, especially in lightly doped nanocrystals where conventional techniques such as nonresonant PL or time-resolved PL provide ambiguous results.« less

Direct Measurements of Magnetic Polarons in Cd 1–xMn x Se Nanocrystals from Resonant Photoluminescence

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rice, W. D.; Liu, W.; Pinchetti, V.

In semiconductors, quantum confinement can greatly enhance the interaction between band carriers (electrons and holes) and dopant atoms. One manifestation of this enhancement is the increased stability of exciton magnetic polarons in magnetically doped nanostructures. In the limit of very strong 0D confinement that is realized in colloidal semiconductor nanocrystals, a single exciton can exert an effective exchange field B ex on the embedded magnetic dopants that exceeds several tesla. Here we use the very sensitive method of resonant photoluminescence (PL) to directly measure the presence and properties of exciton magnetic polarons in colloidal Cd 1–xMn xSe nanocrystals. Despite smallmore » Mn 2+ concentrations (x = 0.4–1.6%), large polaron binding energies up to ~26 meV are observed at low temperatures via the substantial Stokes shift between the pump laser and the resonant PL maximum, indicating nearly complete alignment of all Mn 2+ spins by B exex ≈ 10 T in these nanocrystals, in good agreement with theoretical estimates. Further, the emission line widths provide direct insight into the statistical fluctuations of the Mn 2+ spins. In conclusion, these resonant PL studies provide detailed insight into collective magnetic phenomena, especially in lightly doped nanocrystals where conventional techniques such as nonresonant PL or time-resolved PL provide ambiguous results.« less

Temperature Effects of Electric Field on the First Excited State of Strong Coupling Polaron in a CsI Quantum Pseudodot

NASA Astrophysics Data System (ADS)

Sun, Yong; Ding, Zhao-Hua; Xiao, Jing-Lin

2017-03-01

Employing variational method of Pekar type (VMPT), this paper investigates the first-excited state energy (FESE), excitation energy and transition frequency of the strongly-coupled polaron in the CsI quantum pseudodot (QPD) with electric field. The temperature effects on the strong-coupling polaron in electric field are calculated by using the quantum statistical theory (QST). The results from the present investigation show that the FESE, excitation energy and transition frequency increase (decrease) firstly and then at lower (higher) temperature regions. They are decreasing functions of the electric field strength. Supported by the National Natural Science Foundation of China under Grant No. 11464033

Observation of interacting polaronic gas behavior in Ta-doped TiO2 thin films via terahertz time-domain spectroscopy

NASA Astrophysics Data System (ADS)

Chia, Elbert; Cheng, Liang; Lourembam, James; Wu, S. G.; Motapothula, Mallikarjuna R.; Sarkar, Tarapada; Venkatesan, Venky

Using terahertz time-domain spectroscopy (THz-TDS), we obtained the complex optical conductivity [ σ (ω) ] of Ta-doped TiO2 thin films - a transparent conducting oxide (TCO), in the frequency range 0.3-2.7 THz, temperature range 10-300 K and various Ta dopings. Our results reveal the existence of an interacting polaronic gas in these TCOs, and suggest that their large conductivity is caused by the combined effects of large carrier density and small electron-phonon coupling constant due to Ta doping. NUSNNI-NanoCore, NRF-CRP (NRF2008NRF-CRP002-024), NUS cross-faculty Grant and FRC (ARF Grant No. R-144-000-278-112), MOE Tier 1 (RG123/14), SinBeRISE CREATE.

Impurity effects on the grain boundary cohesion in copper

NASA Astrophysics Data System (ADS)

Li, Yunguo; Korzhavyi, Pavel A.; Sandström, Rolf; Lilja, Christina

2017-12-01

Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest a unified approach to investigate segregation and its effects on the mechanical properties of polycrystalline alloys using the example of 3 s p impurities (Mg, Al, Si, P, or S) at a special type Σ 5 (310 )[001 ] tilt grain boundary in Cu. We show that for these impurities segregating to the grain boundary, the strain contribution to the work of grain boundary decohesion is small and that the chemical contribution correlates with the electronegativity difference between Cu and the impurity. The strain contribution to the work of dislocation emission is calculated to be negative, while the chemical contribution is calculated to be always positive. Both the strain and chemical contributions to the work of dislocation emission generally become weaker with the increasing electronegativity from Mg to S. By combining these contributions together, we find, in agreement with experimental observations, that a strong segregation of S can reduce the work of grain boundary separation below the work of dislocation emission, thus embrittling Cu, while such an embrittlement cannot be produced by a P segregation because it lowers the energy barrier for dislocation emission relatively more than for work separation.

Interplay of dopant, defects and electronic structure in driving ferromagnetism in Co-doped oxides: TiO(2), CeO(2) and ZnO.

PubMed

Ali, Bakhtyar; Shah, Lubna R; Ni, C; Xiao, J Q; Shah, S Ismat

2009-11-11

A comprehensive study of the defects and impurity (Co)-driven ferromagnetism is undertaken in the oxide semiconductors: TiO(2), ZnO and CeO(2). The effect of magnetic (Co(2+)) and non-magnetic (Cu(2+)) impurities in conjunction with defects, such as oxygen vacancies (V(o)), have been thoroughly investigated. Analyses of the x-ray diffraction (XRD) and x-ray photoelectron spectroscopy (XPS) data reveal the incorporation of cobalt in the lattice, with no signature of cobalt segregation. It is shown that oxygen vacancies are necessary for the ferromagnetic coupling in the Co-doped oxides mentioned above. The possible exchange mechanisms responsible for the ferromagnetism are discussed in light of the energy levels of dopants in the host oxides. In addition, Co and Cu co-doped TiO(2) samples are studied in order to understand the role of point defects in establishing room temperature ferromagnetism. The parameters calculated from the bound magnetic polaron (BMP) and Jorgensen's optical electronegativity models offer a satisfactory explanation of the defect-driven ferromagnetism in the doped/co-doped samples.

Analytical advances in pharmaceutical impurity profiling.

PubMed

Holm, René; Elder, David P

2016-05-25

Impurities will be present in all drug substances and drug products, i.e. nothing is 100% pure if one looks in enough depth. The current regulatory guidance on impurities accepts this, and for drug products with a dose of less than 2g/day identification of impurities is set at 0.1% levels and above (ICH Q3B(R2), 2006). For some impurities, this is a simple undertaking as generally available analytical techniques can address the prevailing analytical challenges; whereas, for others this may be much more challenging requiring more sophisticated analytical approaches. The present review provides an insight into current development of analytical techniques to investigate and quantify impurities in drug substances and drug products providing discussion of progress particular within the field of chromatography to ensure separation of and quantification of those related impurities. Further, a section is devoted to the identification of classical impurities, but in addition, inorganic (metal residues) and solid state impurities are also discussed. Risk control strategies for pharmaceutical impurities aligned with several of the ICH guidelines, are also discussed. Copyright © 2015 Elsevier B.V. All rights reserved.

Correlated impurities and intrinsic spin-liquid physics in the kagome material herbertsmithite

DOE PAGES

Han, Tian-Heng; Norman, M. R.; Wen, J. -J.; ...

2016-08-18

Low energy inelastic neutron scattering on single crystals of the kagome spin-liquid compound ZnCu 3(OD) 6Cl 2 (herbertsmithite) reveals in this paper antiferromagnetic correlations between impurity spins for energy transfers h(with stroke)ω < 0.8 meV (~ J/20). The momentum dependence differs significantly from higher energy scattering which arises from the intrinsic kagome spins. The low energy fluctuations are characterized by diffuse scattering near wave vectors (100) and (00 3/2), which is consistent with antiferromagnetic correlations between pairs of nearest-neighbor Cu impurities on adjacent triangular (Zn) interlayers. The corresponding impurity lattice resembles a simple cubic lattice in the dilute limit belowmore » the percolation threshold. Such an impurity model can describe prior neutron, NMR, and specific heat data. The low energy neutron data are consistent with the presence of a small spin gap (Δ ~ 0.7 meV) in the kagome layers, similar to that recently observed by NMR. Finally, the ability to distinguish the scattering due to Cu impurities from that of the planar kagome Cu spins provides an important avenue for probing intrinsic spin-liquid physics.« less

Gaseous trace impurity analyzer and method

DOEpatents

Edwards, Jr., David; Schneider, William

1980-01-01

Simple apparatus for analyzing trace impurities in a gas, such as helium or hydrogen, comprises means for drawing a measured volume of the gas as sample into a heated zone. A segregable portion of the zone is then chilled to condense trace impurities in the gas in the chilled portion. The gas sample is evacuated from the heated zone including the chilled portion. Finally, the chilled portion is warmed to vaporize the condensed impurities in the order of their boiling points. As the temperature of the chilled portion rises, pressure will develop in the evacuated, heated zone by the vaporization of an impurity. The temperature at which the pressure increase occurs identifies that impurity and the pressure increase attained until the vaporization of the next impurity causes a further pressure increase is a measure of the quantity of the preceding impurity.

Method for measuring radial impurity emission profiles using correlations of line integrated signals

NASA Astrophysics Data System (ADS)

Kuldkepp, M.; Brunsell, P. R.; Drake, J.; Menmuir, S.; Rachlew, E.

2006-04-01

A method of determining radial impurity emission profiles is outlined. The method uses correlations between line integrated signals and is based on the assumption of cylindrically symmetric fluctuations. Measurements at the reversed field pinch EXTRAP T2R show that emission from impurities expected to be close to the edge is clearly different in raw as well as analyzed data to impurities expected to be more central. Best fitting of experimental data to simulated correlation coefficients yields emission profiles that are remarkably close to emission profiles determined using more conventional techniques. The radial extension of the fluctuations is small enough for the method to be used and bandpass filtered signals indicate that fluctuations below 10kHz are cylindrically symmetric. The novel method is not sensitive to vessel window attenuation or wall reflections and can therefore complement the standard methods in the impurity emission reconstruction procedure.

Motion of a Distinguishable Impurity in the Bose Gas: Arrested Expansion Without a Lattice and Impurity Snaking

NASA Astrophysics Data System (ADS)

Robinson, Neil J.; Caux, Jean-Sébastien; Konik, Robert M.

2016-04-01

We consider the real-time dynamics of an initially localized distinguishable impurity injected into the ground state of the Lieb-Liniger model. Focusing on the case where integrability is preserved, we numerically compute the time evolution of the impurity density operator in regimes far from analytically tractable limits. We find that the injected impurity undergoes a stuttering motion as it moves and expands. For an initially stationary impurity, the interaction-driven formation of a quasibound state with a hole in the background gas leads to arrested expansion—a period of quasistationary behavior. When the impurity is injected with a finite center-of-mass momentum, the impurity moves through the background gas in a snaking manner, arising from a quantum Newton's cradlelike scenario where momentum is exchanged back and forth between the impurity and the background gas.

Trapped one-dimensional ideal Fermi gas with a single impurity

NASA Astrophysics Data System (ADS)

Astrakharchik, G. E.; Brouzos, I.

2013-08-01

Ground-state properties of a single impurity in a one-dimensional Fermi gas are investigated in uniform and trapped geometries. The energy of a trapped system is obtained (i) by generalizing the McGuire expression from a uniform to trapped system (ii) within the local density approximation (iii) using the perturbative approach in the case of a weakly interacting impurity and (iv) diffusion Monte Carlo method. We demonstrate that there is a closed formula based on the exact solution of the homogeneous case which provides a precise estimation for the energy of a trapped system even for a small number of fermions and arbitrary coupling constant of the impurity. Using this expression, we analyze energy contributions from kinetic, interaction, and potential components, as well as spatial properties such as the system size and the pair-correlation function. Finally, we calculate the frequency of the breathing mode. Our analysis is directly connected and applicable to the recent experiments in microtraps.

Locating Bound Structures in the Accelerating Universe

NASA Astrophysics Data System (ADS)

Pearson, David; Batuski, D. J.

2013-01-01

Given the overwhelming evidence of the universe’s accelerating expansion, the question of what structures are gravitationally bound becomes one of utmost interest. Dunner et al. 2006 (D06) and Busha et al. 2003 (B03) set out to answer this question analytically, and they arrived at fairly different answers owing to the differences in their assumptions of velocities at the present epoch. Applying their criteria to different superclusters, it’s possible to make predictions about what structures may be bound. We apply the criteria of D06 and B03 to the Aquarius, Microscopium, Corona Borealis, and Shapley superclusters to make predictions about what structures might be bound and compare with the results of simple N-body simulations to determine which method is a better predictor and to determine the likelihood that parts or all of the superclusters listed above are bound. We find that D06 tend to predict more structure to be bound than B03, and the results of the N-body simulations usually lie somewhere in between the two sets of predictions. Observational evidence, and simulation data suggests that pairs of clusters in Aquarius and Microscopium are gravitationally bound, and that Shapley contains a large complex of clusters that are bound, along with some additional bound pairs. The likelihood that any of the clusters in Corona Borealis are bound to one another is very small, contrary to the claims of Small et al. 1998, who claimed that the entire supercluster is likely gravitationally bound. Busha M. T., Adams F. C., Wechsler R. H., Evrard A. E., 2003, ApJ, 596, 713 Dunner R., Araya P. A., Meza A., Reisenegger A., 2006, MNRAS, 306, 803 Small T. A., Ma C., Sargent W. L. W., Hamilton D., 1998, ApJ, 492, 45

Motion of a distinguishable Impurity in the Bose gas: Arrested expansion without a lattice and impurity snaking

DOE PAGES

Neil J. Robinson; Caux, Jean -Sebastien; Konik, Robert M.

2016-04-07

We consider the real-time dynamics of an initially localized distinguishable impurity injected into the ground state of the Lieb-Liniger model. Focusing on the case where integrability is preserved, we numerically compute the time evolution of the impurity density operator in regimes far from analytically tractable limits. We find that the injected impurity undergoes a stuttering motion as it moves and expands. For an initially stationary impurity, the interaction-driven formation of a quasibound state with a hole in the background gas leads to arrested expansion—a period of quasistationary behavior. In conclusion, when the impurity is injected with a finite center-of-mass momentum,more » the impurity moves through the background gas in a snaking manner, arising from a quantum Newton’s cradlelike scenario where momentum is exchanged back and forth between the impurity and the background gas.« less

Impurity gettering in semiconductors

DOEpatents

Sopori, B.L.

1995-06-20

A process for impurity gettering in a semiconductor substrate or device such as a silicon substrate or device is disclosed. The process comprises hydrogenating the substrate or device at the back side thereof with sufficient intensity and for a time period sufficient to produce a damaged back side. Thereafter, the substrate or device is illuminated with electromagnetic radiation at an intensity and for a time period sufficient to cause the impurities to diffuse to the back side and alloy with a metal there present to form a contact and capture the impurities. The impurity gettering process also can function to simultaneously passivate defects within the substrate or device, with the defects likewise diffusing to the back side for simultaneous passivation. Simultaneously, substantially all hydrogen-induced damage on the back side of the substrate or device is likewise annihilated. Also taught is an alternate process comprising thermal treatment after hydrogenation of the substrate or device at a temperature of from about 500 C to about 700 C for a time period sufficient to cause the impurities to diffuse to the damaged back side thereof for subsequent capture by an alloying metal. 1 fig.

Impurity gettering in semiconductors

DOEpatents

Sopori, Bhushan L.

1995-01-01

A process for impurity gettering in a semiconductor substrate or device such as a silicon substrate or device. The process comprises hydrogenating the substrate or device at the back side thereof with sufficient intensity and for a time period sufficient to produce a damaged back side. Thereafter, the substrate or device is illuminated with electromagnetic radiation at an intensity and for a time period sufficient to cause the impurities to diffuse to the back side and alloy with a metal there present to form a contact and capture the impurities. The impurity gettering process also can function to simultaneously passivate defects within the substrate or device, with the defects likewise diffusing to the back side for simultaneous passivation. Simultaneously, substantially all hydrogen-induced damage on the back side of the substrate or device is likewise annihilated. Also taught is an alternate process comprising thermal treatment after hydrogenation of the substrate or device at a temperature of from about 500.degree. C. to about 700.degree. C. for a time period sufficient to cause the impurities to diffuse to the damaged back side thereof for subsequent capture by an alloying metal.

Role of codeposited impurities during growth. II. Dependence of morphology on binding and barrier energies

NASA Astrophysics Data System (ADS)

Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.; Pimpinelli, A.; Einstein, T. L.

2011-01-01

In an accompanying article we showed that surface morphologies obtained through codeposition of a small quantity (2%) of impurities with Cu during growth (step-flow mode, θ = 40 ML) significantly depends on the lateral nearest-neighbor binding energy (ENN) to Cu adatom and the diffusion barrier (Ed) of the impurity atom on Cu(0 0 1). Based on these two energy parameters, ENN and Ed, we classify impurity atoms into four sets. We study island nucleation and growth in the presence of codeposited impurities from different sets in the submonolayer (θ⩽ 0.7 ML) regime. Similar to growth in the step-flow mode, we find different nucleation and growth behavior for impurities from different sets. We characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.

Nonmagnetic impurity resonances as a signature of sign-reversal pairing in FeAs-based superconductors.

PubMed

Zhang, Degang

2009-10-30

The energy band structure of FeAs-based superconductors is fitted by a tight-binding model with two Fe ions per unit cell and two degenerate orbitals per Fe ion. Based on this, superconductivity with extended s-wave pairing symmetry of the form cosk(x)+cosk(y) is examined. The local density of states near an impurity is also investigated by using the T-matrix approach. For the nonmagnetic scattering potential, we found that there exist two major resonances inside the gap. The height of the resonance peaks depends on the strength of the impurity potential. These in-gap resonances are originated in the Andreev's bound states due to the quasiparticle scattering between the hole Fermi surfaces around Gamma point with positive order parameter and the electron Fermi surfaces around M point with negative order parameter.

Statics and dynamics of atomic dark-bright solitons in the presence of impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Achilleos, V.; Frantzeskakis, D. J.; Kevrekidis, P. G.

2011-11-15

Adopting a mean-field description for a two-component atomic Bose-Einstein condensate, we study the statics and dynamics of dark-bright solitons in the presence of localized impurities. We use adiabatic perturbation theory to derive an equation of motion for the dark-bright soliton center. We show that, counterintuitively, an attractive (repulsive) delta-like impurity, acting solely on the bright-soliton component, induces an effective localized barrier (well) in the effective potential felt by the soliton; this way, dark-bright solitons are reflected from (transmitted through) attractive (repulsive) impurities. Our analytical results for the small-amplitude oscillations of solitons are found to be in good agreement with resultsmore » obtained via a Bogoliubov-de Gennes analysis and direct numerical simulations.« less

Effects of Convective Solute and Impurity Transport in Protein Crystal Growth

NASA Technical Reports Server (NTRS)

Vekilov, Peter G.; Thomas, Bill R.; Rosenberger, Franz

1998-01-01

High-resolution optical interferometry was used to investigate the effects of forced solution convection on the crystal growth kinetics of the model protein lysozyme. Most experiments were conducted with 99.99% pure protein solutions. To study impurity effects, approx. 1% of lysozyme dimer (covalently bound) was added in some cases. We show that the unsteady kinetics, corresponding to bunching of growth steps, can be characterized by the Fourier components of time traces of the growth rate. Specific Fourier spectra are uniquely determined by the solution conditions (composition, temperature, and flow rate) and the growth layer source activity. We found that the average step velocity and growth rate increase by approx. I0% with increasing flow rate, as a result of the enhanced solute supply to the interface. More importantly, faster convective transport results in lower fluctuation amplitudes. This observation supports our rationale for system-dependent effects of transport on the structural perfection of protein crystals. We also found that solution flow rates greater than 500 microns/s result in stronger fluctuations while the average growth rate is decreased. This can lead to growth cessation at low supersaturations. With the intentionally contaminated solutions, these undesirable phenomena occurred at about half the flow rates required in pure solutions. Thus, we conclude that they are due to enhanced convective supply of impurities that are incorporated into the crystal during growth. Furthermore, we found that the impurity effects are reduced at higher crystal growth rates. Since the exposure time of terraces is inversely proportional to the growth rate, this observation suggests that the increased kinetics instability results from impurity adsorption on the interface. Finally, we provide evidence relating earlier observations of "slow protein crystal growth kinetics" to step bunch formation in response to nonsteady step generation.

Identification, Characterization, and Quantification of Impurities of Safinamide Mesilate: Process-Related Impurities and Degradation Products.

PubMed

Zou, Liang; Sun, Lili; Zhang, Hui; Hui, Wenkai; Zou, Qiaogen; Zhu, Zheying

2017-07-01

The characterization of process-related impurities and degradation products of safinamide mesilate (SAFM) in bulk drug and a stability-indicating HPLC method for the separation and quantification of all the impurities were investigated. Four process-related impurities (Imp-B, Imp-C, Imp-D, and Imp-E) were found in the SAFM bulk drug. Five degradation products (Imp-A, Imp-C, Imp-D, Imp-E, and Imp-F) were observed in SAFM under oxidative conditions. Imp-C, Imp-D, and Imp-E were also degradation products and process-related impurities. Remarkably, one new compound, identified as (S)-2-[4-(3-fluoro-benzyloxy) benzamido] propanamide (i.e., Imp-D), is being reported here as an impurity for the first time. Furthermore, the structures of the aforementioned impurities were characterized and confirmed via IR, NMR, and MS techniques, and the most probable formation mechanisms of all impurities proposed according to the synthesis route. Optimum separation was achieved on an Inertsil ODS-3 column (250 × 4.6 mm, 5 μm), using 0.1% formic acid in water (pH adjusted to 5.0) and acetonitrile as the mobile phase in gradient mode. The proposed method was found to be stability-indicating, precise, linear, accurate, sensitive, and robust for the quantitation of SAFM and its process-related substances, including its degradation products.

Detailed relationship between local structure, polarons, and magnetizationfor La1-xCaxMnO3 (0.21≤x≤0.45)

NASA Astrophysics Data System (ADS)

Bridges, F.; Downward, L.; Neumeier, J. J.; Tyson, T. A.

2010-05-01

We present detailed local structure measurements (using the extended x-ray absorption fine structure technique) for the colossal magnetoresistive material La1-xCaxMnO3 (0.21polaron and Jahn-Teller (JT) distortions, σJT/polaron2 , are a universal function of the magnetization, independent of how the magnetization is achieved via changes in temperature or magnetic field. However this universal behavior is only observed for Bfields≥2T , likely as a result of domain canting in low B fields. The resulting curve is well described by two straight lines with significantly different slopes. These regimes represent two distinctly differ distortions of the oxygen octahedra about the Mn. For low magnetizations up to ˜65% of the theoretical maximum magnetization, MT , the slope is low and the distortion removed as the sample becomes magnetized is small—we argue this arises from polarons which have a low distortion around two (or possibly three) Mn sites. At high magnetizations large distortions per Mn site are removed as these sites become magnetized. The data are also analyzed in terms of a two Mn-O peak distribution using experimental standards for Mn-O. The results agree well with recent neutron PDF results but not with some earlier results. We discuss the limitations of assuming a two peak distribution in view of the two distortions needed to describe the Mn-O distortions as a function of T and B for B≥2T . It is likely that there is a distribution of longer bonds. Finally we show that with increasing B field, the Mn-Mn peak also has a small B -field-induced change—a measure at the unit cell level of magnetostriction but find that there is no observable B -field-induced change in the Mn

Vortices, skyrmions, and chirality waves in frustrated Mott insulators with a quenched periodic array of impurities

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hayami, Satoru; Lin, Shi -Zeng; Kamiya, Yoshitomo

Finite-Q magnetic instabilities are rather common in frustrated magnets. When the magnetic susceptibility is maximized at multiple-Q vectors related through lattice symmetry operations, exotic magnetic orderings such as vortex and skyrmion crystals may follow. Here, we show that a periodic array of nonmagnetic impurities, which can be realized through charge density wave ordering, leads to a rich phase diagram featuring a plethora of chiral magnetic phases, especially when there is a simple relation between the reciprocal vectors of the impurity superlattice and the magnetic Q vectors. We also investigate the effect of changing the impurity concentration or disturbing the impuritymore » array with small quenched randomness. Lastly, alternative realizations of impurity superlattices are briefly discussed.« less

Vortices, skyrmions, and chirality waves in frustrated Mott insulators with a quenched periodic array of impurities

DOE PAGES

Hayami, Satoru; Lin, Shi -Zeng; Kamiya, Yoshitomo; ...

2016-11-10

Finite-Q magnetic instabilities are rather common in frustrated magnets. When the magnetic susceptibility is maximized at multiple-Q vectors related through lattice symmetry operations, exotic magnetic orderings such as vortex and skyrmion crystals may follow. Here, we show that a periodic array of nonmagnetic impurities, which can be realized through charge density wave ordering, leads to a rich phase diagram featuring a plethora of chiral magnetic phases, especially when there is a simple relation between the reciprocal vectors of the impurity superlattice and the magnetic Q vectors. We also investigate the effect of changing the impurity concentration or disturbing the impuritymore » array with small quenched randomness. Lastly, alternative realizations of impurity superlattices are briefly discussed.« less

Impurity-induced moments in underdoped cuprates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khaliullin, G.; Kilian, R.; Krivenko, S.

1997-11-01

We examine the effect of a nonmagnetic impurity in a two-dimensional spin liquid in the spin-gap phase, employing a drone-fermion representation of spin-1/2 operators. The properties of the local moment induced in the vicinity of the impurity are investigated and an expression for the nuclear-magnetic-resonance Knight shift is derived, which we compare with experimental results. Introducing a second impurity into the spin liquid an antiferromagnetic interaction between the moments is found when the two impurities are located on different sublattices. The presence of many impurities leads to a screening of this interaction as is shown by means of a coherent-potentialmore » approximation. Further, the Kondo screening of an impurity-induced local spin by charge carriers is discussed. {copyright} {ital 1997} {ital The American Physical Society}« less

In Situ STM Observation of Nonmagnetic Impurity Effect in MBE-grown CeCoIn5 Films

NASA Astrophysics Data System (ADS)

Haze, Masahiro; Torii, Yohei; Peters, Robert; Kasahara, Shigeru; Kasahara, Yuichi; Shibauchi, Takasada; Terashima, Takahito; Matsuda, Yuji

2018-03-01

Local electronic effects in the vicinity of an impurity provide pivotal insight into the origin of unconventional superconductivity, especially when the materials are located on the edge of magnetic instability. In high-temperature cuprate superconductors, a strong suppression of superconductivity and appearance of low-energy bound states are clearly observed near nonmagnetic impurities. However, whether these features are common to other strongly correlated superconductors has not been established experimentally. Here, we report the in situ scanning tunneling microscopy observation of electronic structure around a nonmagnetic Zn impurity in heavy-fermion CeCo(In1-xZnx)5 films, which are epitaxially grown by the state-of-the-art molecular beam epitaxy technique. The films have very wide atomically flat terraces and Zn atoms residing on two different In sites are clearly resolved. Remarkably, no discernible change is observed for the superconducting gap at and around the Zn atoms. Moreover, the local density of states around Zn atoms shows little change inside the c-f hybridization gap, which is consistent with calculations for a periodic Anderson model without local magnetic order. These results indicate that no nonsuperconducting region is induced around a Zn impurity and do not support the scenario of antiferromagnetic droplet formation suggested by indirect measurements in Cd-doped CeCoIn5. These results also highlight a significant difference of the impurity effect between cuprates and CeCoIn5, in both of which d-wave superconductivity arises from the non-Fermi liquid normal state near antiferromagnetic instabilities.

Origin of the different transport properties of electron and hole polarons in an ambipolar polyselenophene-based conjugated polymer

NASA Astrophysics Data System (ADS)

Chen, Zhuoying; Bird, Matthew; Lemaur, Vincent; Radtke, Guillaume; Cornil, Jérôme; Heeney, Martin; McCulloch, Iain; Sirringhaus, Henning

2011-09-01

Understanding the mechanisms limiting ambipolar transport in conjugated polymer field-effect transistors (FETs) is of both fundamental and practical interest. Here, we present a systematic study comparing hole and electron charge transport in an ambipolar conjugated polymer, semicrystalline poly(3,3''-di-n-decylterselenophene) (PSSS). Starting from a detailed analysis of the device characteristics and temperature/charge-density dependence of the mobility, we interpret the difference between hole and electron transport through both the Vissenberg-Matters and the mobility-edge model. To obtain microscopic insight into the quantum mechanical wave function of the charges at a molecular level, we combine charge modulation spectroscopy (CMS) measuring the charge-induced absorption signatures from positive and negative polarons in these ambipolar FETs with corresponding density functional theory (DFT) calculations. We observe a significantly higher switch-on voltage for electrons than for holes due to deep electron trap states, but also a higher activation energy of the mobility for mobile electrons. The CMS spectra reveal that the electrons that remain mobile and contribute to the FET current have a wave function that is more localized onto a single polymer chain than that of holes, which is extended over several polymer chains. We interpret this as evidence that the transport properties of the mobile electrons in PSSS are still affected by the presence of deep electron traps. The more localized electron state could be due to the mobile electrons interacting with shallow trap states in the vicinity of a chemical, potentially water-related, impurity that might precede the capture of the electron into a deeply trapped state.

The mechanism of high-T(sub c) superconductivity due to bound hole mediators: Relationship to ferroelectricity

NASA Technical Reports Server (NTRS)

Vezzoli, G. C.; Stanley, William

1990-01-01

The mediation by bound holes creating Cooper pairing in high T(sub c) superconductors has its origin in charge transfer excitations on the multivalence cation (virtual excitions) and in bound excitions or polarizations associated with the oxygen 2p electrons. These phenomena are produced and/or enhanced by a high internal electric field which is itself created by virtue of the unique crystal structures and polyhedral building blocks of high T(sub c) materials. The polarizations which can create oxygen holes (in addition to excitions) may be due to simply the internal electric field or to polaronic and electron-deficient bond behavior. This gives rise to two energy-dependent oxygen bands near the Fermi level. The magnitude and direction of the internal electric fields were calculated for Y1Ba2Cu3O(7-delta) (1-2-3) and show strong z-direction fields at the Cu(2), O2, and O3 sites and an even stronger -z direction field at the O4 site. The field calculations also show why electrical conductivity in the 1-2-3 material is essentially in the base plane of the CuO5 pyramid (the CuO2 plane).

Impurity confinement and transport in high confinement regimes without edge localized modes on DIII-D [Impurity confinement and transport in high confinement regimes without ELMs on DIII-D

DOE PAGES

Grierson, Brian A.; Burrell, Keith H.; Nazikian, Raffi M.; ...

2015-04-17

Here, impurity transport in the DIII-D tokamak is investigated in stationary high confinement (H-mode) regimes without edge localized modes (ELMs). In plasmas maintained by resonant magnetic perturbation (RMP) ELM-suppression and QH-mode the confinement time of fluorine (Z=9) is equivalent to that in ELMing discharges with 40 Hz ELMs. For selected discharges with impurity injection the impurity particle confinement time compared to the energy confinement time is in the range of τ p/τ e ≈ 2 $-$ 3. In QH-mode operation the impurity confinement time is shown to be smaller for intense, coherent magnetic and density fluctuations of the edge harmonicmore » oscillation than weaker fluctuations. Transport coefficients are derived from the time evolution of the impurity density profile and compared to neoclassical and turbulent transport models NEO and TGLF. Neoclassical transport of fluorine is found to be small compared to the experimental values. In the ELMing and RMP ELM-suppressed plasma the impurity transport is affected by the presence of tearing modes. For radii larger than the mode radius the TGLF diffusion coefficient is smaller than the experimental value by a factor of 2-3, while the convective velocity is within error estimates. Low levels of diffusion are observed for radii smaller than the tearing mode radius. In the QH-mode plasma investigated, the TGLF diffusion coefficient higher inside of ρ = 0.4 and lower outside of 0.4 than the experiment, and the TGLF convective velocity is more negative by a factor of approximately 1.7.« less

Characterization of impurities present on Tihimatine (Hoggar) quartz, Algeria

NASA Astrophysics Data System (ADS)

Anas Boussaa, S.; Kheloufi, A.; Boutarek Zaourar, N.

2017-11-01

Many of today's advanced materials depend on quartz as a raw material. Quartz usually contains abundant inclusions, both solid and liquid, and due to the number of these inclusions and their small size, complete separation is most difficult. Typical properties of raw quartz that must be characterized are: Size and Chemical composition of inclusions, their spatial distribution, localization of isomorphic substitutional elements (e.g. Al, Fe). The aim of this study has been to test experimental methods for investigating some inclusions (impurities) present in the Tihimatine quartz from El Hoggar region deposits (southern Algeria) using X Ray Fluorescence, scanning electron microscopy, optical Microscopy with reflected and transmitted lights, infra-red spectrometer, Raman spectrometer. Despite the high concentration of SiO2 in studied quartz reaching 98%, several harmful inclusions were found and identified as hematite, anatase, muscovite, graphite, it contains: Fe, Ti, Al, K, Ca. Some fluid inclusions were found. We detect the presence of carbon dioxide and water using raman spectroscopy. The repartition of solid impurities is aleatory and not homogeneous with maximum size of 10 μm. Concerning the fluid impurities, their diameter vary between 5 and 20 μm and their repartition is aleatory.

Identification and characterization of potential impurities of donepezil.

PubMed

Krishna Reddy, K V S R; Moses Babu, J; Kumar, P Anil; Chandrashekar, E R R; Mathad, Vijayavitthal T; Eswaraiah, S; Reddy, M Satyanarayana; Vyas, K

2004-09-03

Five unknown impurities ranging from 0.05 to 0.2% in donepezil were detected by a simple isocratic reversed-phase high performance liquid chromatography (HPLC). These impurities were isolated from crude sample of donepezil using isocratic reversed-phase preparative high performance liquid chromatography. Based on the spectral data (IR, NMR and MS), the structures of these impurities were characterised as 5,6-dimethoxy-2-(4-pyridylmethyl)-1-indanone (impurity I), 4-(5,6-dimethoxy-2,3-dihydro-1H-2-indenylmethyl) piperidine (impurity II), 2-(1-benzyl-4-piperdylmethyl)-5,6-dimethoxy-1-indanol (impurity III) 1-benzyl-4(5,6-dimethoxy-2,3-dihydro-1H-2-indenylmethyl) piperidine (impurity IV) and 1,1-dibenzyl-4(5,6-dimethoxy-1-oxo-2,3-dihydro-2H-2-indenylmethyl)hexahydropyridinium bromide (impurity V). The synthesis of these impurities and their formation was discussed.

Enhanced electron/fuel-ion equilibration through impurity ions: Studies applicable to NIF and Omega

NASA Astrophysics Data System (ADS)

Petrasso, R. D.; Sio, H.; Kabadi, N.; Lahmann, B.; Simpson, R.; Parker, C.; Frenje, J.; Gatu Johnson, M.; Li, C. K.; Seguin, F. H.; Rinderknecht, H.; Casey, D.; Grabowski, P.; Graziani, F.; Taitano, W.; Le, A.; Chacon, L.; Hoffman, N.; Kagan, G.; Simakov, A.; Zylstra, A.; Rosenberg, M.; Betti, R.; Srinivasan, B.; Mancini, R.

2017-10-01

In shock-driven exploding-pushers, a platform used extensively to study multi-species and kinetic effects, electrons and fuel ions are far out of equilibrium, as reflected by very different temperatures. However, impurity ions, even in small quantities, can couple effectively to the electrons, because of a Z2 dependence, and in turn, impurity ions can then strongly couple to the fuel ions. Through this mechanism, electrons and fuel-ions can equilibrate much faster than they otherwise would. This is a quantitative issue, depending upon the amount and Z of the impurity. For NIF and Omega, we consider the role of this process. Coupled non-linear equations, reflecting the temperatures of the three species, are solved for a range of conditions. Consideration is also given to ablatively driven implosions, since impurities can similarly affect the equilibration. This work was supported in part by DOE/NNSA DE-NA0002949 and DE-NA0002726.

Bounds of cavitation inception in a creeping flow between eccentric cylinders rotating with a small minimum gap

NASA Astrophysics Data System (ADS)

Monakhov, A. A.; Chernyavski, V. M.; Shtemler, Yu.

2013-09-01

Bounds of cavitation inception are experimentally determined in a creeping flow between eccentric cylinders, the inner one being static and the outer rotating at a constant angular velocity, Ω. The geometric configuration is additionally specified by a small minimum gap between cylinders, H, as compared with the radii of the inner and outer cylinders. For some values H and Ω, cavitation bubbles are observed, which are collected on the surface of the inner cylinder and equally distributed over the line parallel to its axis near the downstream minimum gap position. Cavitation occurs for the parameters {H,Ω} within a region bounded on the right by the cavitation inception curve that passes through the plane origin and cannot exceed the asymptotic threshold value of the minimum gap, Ha, in whose vicinity cavitation may occur at H < Ha only for high angular rotation velocities.

Impurity Induced Phase Competition and Supersolidity

NASA Astrophysics Data System (ADS)

Karmakar, Madhuparna; Ganesh, R.

2017-12-01

Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced charge order in the attractive Hubbard model, a prototypical model for competition between superconductivity and charge density wave order. We show that a single impurity induces a charge-ordered texture over a length scale set by the energy cost of the competing phase. Our results are consistent with a strong-coupling field theory proposed earlier in which superconducting and charge order parameters form components of an SO(3) vector field. To discuss the effects of multiple impurities, we focus on two cases: correlated and random distributions. In the correlated case, the CDW puddles around each impurity overlap coherently leading to a "supersolid" phase with coexisting pairing and charge order. In contrast, a random distribution of impurities does not lead to coherent CDW formation. We argue that the energy lowering from coherent ordering can have a feedback effect, driving correlations between impurities. This can be understood as arising from an RKKY-like interaction, mediated by impurity textures. We discuss implications for charge order in the cuprates and doped CDW materials such as NbSe2.

Dynamics of exciton magnetic polarons in CdMnSe/CdMgSe quantum wells: Effect of self-localization

NASA Astrophysics Data System (ADS)

Akimov, I. A.; Godde, T.; Kavokin, K. V.; Yakovlev, D. R.; Reshina, I. I.; Sedova, I. V.; Sorokin, S. V.; Ivanov, S. V.; Kusrayev, Yu. G.; Bayer, M.

2017-04-01

We study the exciton magnetic polaron (EMP) formation in (Cd,Mn)Se/(Cd,Mg)Se diluted-magnetic-semiconductor quantum wells by using time-resolved photoluminescence (PL). The magnetic-field and temperature dependencies of this dynamics allow us to separate the nonmagnetic and magnetic contributions to the exciton localization. We deduce the EMP energy of 14 meV, which is in agreement with time-integrated measurements based on selective excitation and the magnetic-field dependence of the PL circular polarization degree. The polaron formation time of 500 ps is significantly longer than the corresponding values reported earlier. We propose that this behavior is related to strong self-localization of the EMP, accompanied with a squeezing of the heavy-hole envelope wave function. This conclusion is also supported by the decrease of the exciton lifetime from 600 ps to 200-400 ps with increasing magnetic field and temperature.

Influence of complex impurity centres on radiation damage in wide-gap metal oxides

NASA Astrophysics Data System (ADS)

Lushchik, A.; Lushchik, Ch.; Popov, A. I.; Schwartz, K.; Shablonin, E.; Vasil'chenko, E.

2016-05-01

Different mechanisms of radiation damage of wide-gap metal oxides as well as a dual influence of impurity ions on the efficiency of radiation damage have been considered on the example of binary ionic MgO and complex ionic-covalent Lu3Al5O12 single crystals. Particular emphasis has been placed on irradiation with ∼2 GeV heavy ions (197Au, 209Bi, 238U, fluence of 1012 ions/cm2) providing extremely high density of electronic excitations within ion tracks. Besides knock-out mechanism for Frenkel pair formation, the additional mechanism through the collapse of mobile discrete breathers at certain lattice places (e.g., complex impurity centres) leads to the creation of complex defects that involve a large number of host atoms. The experimental manifestations of the radiation creation of intrinsic and impurity antisite defects (Lu|Al or Ce|Al - a heavy ion in a wrong cation site) have been detected in LuAG and LuAG:Ce3+ single crystals. Light doping of LuAG causes a small enhancement of radiation resistance, while pair impurity centres (for instance, Ce|Lu-Ce|Al or Cr3+-Cr3+ in MgO) are formed with a rise of impurity concentration. These complex impurity centres as well as radiation-induced intrinsic antisite defects (Lu|Al strongly interacting with Lu in a regular site) tentatively serve as the places for breathers collapse, thus decreasing the material resistance against dense irradiation.

Universal many-body response of heavy impurities coupled to a Fermi sea: a review of recent progress

NASA Astrophysics Data System (ADS)

Schmidt, Richard; Knap, Michael; Ivanov, Dmitri A.; You, Jhih-Shih; Cetina, Marko; Demler, Eugene

2018-02-01

In this report we discuss the dynamical response of heavy quantum impurities immersed in a Fermi gas at zero and at finite temperature. Studying both the frequency and the time domain allows one to identify interaction regimes that are characterized by distinct many-body dynamics. From this theoretical study a picture emerges in which impurity dynamics is universal on essentially all time scales, and where the high-frequency few-body response is related to the long-time dynamics of the Anderson orthogonality catastrophe by Tan relations. Our theoretical description relies on different and complementary approaches: functional determinants give an exact numerical solution for time- and frequency-resolved responses, bosonization provides accurate analytical expressions at low temperatures, and the theory of Toeplitz determinants allows one to analytically predict response up to high temperatures. Using these approaches we predict the thermal decoherence rate of the fermionic system and prove that within the considered model the fastest rate of long-time decoherence is given by γ=π k_BT/4 . We show that Feshbach resonances in cold atomic systems give access to new interaction regimes where quantum effects can prevail even in the thermal regime of many-body dynamics. The key signature of this phenomenon is a crossover between different exponential decay rates of the real-time Ramsey signal. It is shown that the physics of the orthogonality catastrophe is experimentally observable up to temperatures T/T_F≲ 0.2 where it leaves its fingerprint in a power-law temperature dependence of thermal spectral weight and we review how this phenomenon is related to the physics of heavy ions in liquid {\\hspace{0pt}}3 He and the formation of Fermi polarons. The presented results are in excellent agreement with recent experiments on LiK mixtures, and we predict several new phenomena that can be tested using currently available experimental technology.

Stability of Weyl metals under impurity scattering

NASA Astrophysics Data System (ADS)

Huang, Zhoushen; Das, Tanmoy; Balatsky, Alexander V.; Arovas, Daniel P.

2013-04-01

We investigate the effects of bulk impurities on the electronic spectrum of Weyl semimetals, a recently identified class of Dirac-type materials. Using a T-matrix approach, we study resonant scattering due to a localized impurity in tight-binding versions of the continuum models recently discussed by [Burkov, Hook, and Balents, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.84.235126 84, 235126 (2011)], describing perturbed four-component Dirac fermions in the vicinity of a critical point. The impurity potential is described by a strength g as well as a matrix structure Λ. Unlike the case in d-wave superconductors, where a zero energy resonance can always be induced by varying the scalar and/or magnetic impurity strength, we find that for certain types of impurity (Λ), the Weyl node is protected and that a scalar impurity will induce an intragap resonance over a wide range of scattering strength. A general framework is developed to address this question, as well as to determine the dependence of resonance energy on the impurity strength.

A Spectroscopic Study of Impurity Behavior in Neutral-beam and Ohmically Heated TFTR Discharges

DOE R&D Accomplishments Database

Stratton, B. C.; Ramsey, A. T.; Boody, F. P.; Bush, C. E.; Fonck, R. J.; Groenbner, R. J.; Hulse, R. A.; Richards, R. K.; Schivell, J.

1987-02-01

Quantitative spectroscopic measurements of Z{sub eff}, impurity densities, and radiated power losses have been made for ohmic- and neutral-beam-heated TFTR discharges at a plasma current of 2.2 MA and toroidal field of 4.7 T. Variations in these quantities with line-average plasma density (anti n{sub e}) and beam power up to 5.6 MW are presented for discharges on a graphite movable limiter. A detailed discussion of the use of an impurity transport model to infer absolute impurity densities and radiative losses from line intensity and visible continuum measurements is given. These discharges were dominated by low-Z impurities with carbon having a considerably higher density than oxygen, except in high-anti n{sub e} ohmic discharges, where the densities of carbon and oxygen were comparable. Metallic impurity concentrations and radiative losses were small, resulting in hollow radiated power profiles and fractions of the input power radiated being 30 to 50% for ohmic heating and 30% or less with beam heating. Spectroscopic estimates of the radiated power were in good agreement with bolometrically measured values. Due to an increase in the carbon density, Z{sub eff} rose from 2.0 to 2.8 as the beam power increased from 0 to 5.6 MW, pointing to a potentially serious dilution of the neutron-producing plasma ions as the beam power increased. Both the low-Z and metallic impurity concentrations were approximately constant with minor radius, indicating no central impurity accumulation in these discharges.

Impurity Correction Techniques Applied to Existing Doping Measurements of Impurities in Zinc

NASA Astrophysics Data System (ADS)

Pearce, J. V.; Sun, J. P.; Zhang, J. T.; Deng, X. L.

2017-01-01

Impurities represent the most significant source of uncertainty in most metal fixed points used for the realization of the International Temperature Scale of 1990 (ITS-90). There are a number of different methods for quantifying the effect of impurities on the freezing temperature of ITS-90 fixed points, many of which rely on an accurate knowledge of the liquidus slope in the limit of low concentration. A key method of determining the liquidus slope is to measure the freezing temperature of a fixed-point material as it is progressively doped with a known amount of impurity. Recently, a series of measurements of the freezing and melting temperature of `slim' Zn fixed-point cells doped with Ag, Fe, Ni, and Pb were presented. Here, additional measurements of the Zn-X system are presented using Ga as a dopant, and the data (Zn-Ag, Zn-Fe, Zn-Ni, Zn-Pb, and Zn-Ga) have been re-analyzed to demonstrate the use of a fitting method based on Scheil solidification which is applied to both melting and freezing curves. In addition, the utility of the Sum of Individual Estimates method is explored with these systems in the context of a recently enhanced database of liquidus slopes of impurities in Zn in the limit of low concentration.

Highly-Efficient Charge Separation and Polaron Delocalization in Polymer-Fullerene Bulk-Heterojunctions: A Comparative Multi-Frequency EPR & DFT Study

PubMed Central

Niklas, Jens; Mardis, Kristy L.; Banks, Brian P.; Grooms, Gregory M.; Sperlich, Andreas; Dyakonov, Vladimir; Beaupré, Serge; Leclerc, Mario; Xu, Tao; Yu, Luping; Poluektov, Oleg G.

2016-01-01

The ongoing depletion of fossil fuels has led to an intensive search for additional renewable energy sources. Solar-based technologies could provide sufficient energy to satisfy the global economic demands in the near future. Photovoltaic (PV) cells are the most promising man-made devices for direct solar energy utilization. Understanding the charge separation and charge transport in PV materials at a molecular level is crucial for improving the efficiency of the solar cells. Here, we use light-induced EPR spectroscopy combined with DFT calculations to study the electronic structure of charge separated states in blends of polymers (P3HT, PCDTBT, and PTB7) and fullerene derivatives (C60-PCBM and C70-PCBM). Solar cells made with the same composites as active layers show power conversion efficiencies of 3.3% (P3HT), 6.1% (PCDTBT), and 7.3% (PTB7), respectively. Under illumination of these composites, two paramagnetic species are formed due to photo-induced electron transfer between the conjugated polymer and the fullerene. They are the positive, P+, and negative, P-, polarons on the polymer backbone and fullerene cage, respectively, and correspond to radical cations and radical anions. Using the high spectral resolution of high-frequency EPR (130 GHz), the EPR spectra of these species were resolved and principal components of the g-tensors were assigned. Light-induced pulsed ENDOR spectroscopy allowed the determination of 1H hyperfine coupling constants of photogenerated positive and negative polarons. The experimental results obtained for the different polymer-fullerene composites have been compared with DFT calculations, revealing that in all three systems the positive polaron is distributed over distances of 40 - 60 Å on the polymer chain. This corresponds to about 15 thiophene units for P3HT, approximately three units PCDTBT, and about three to four units for PTB7. No spin density delocalization between neighboring fullerene molecules was detected by EPR. Strong

Paramagnetic Attraction of Impurity-Helium Solids

NASA Technical Reports Server (NTRS)

Bernard, E. P.; Boltnev, R. E.; Khmelenko, V. V.; Lee, D. M.

2003-01-01

Impurity-helium solids are formed when a mixture of impurity and helium gases enters a volume of superfluid helium. Typical choices of impurity gas are hydrogen deuteride, deuterium, nitrogen, neon and argon, or a mixture of these. These solids consist of individual impurity atoms and molecules as well as clusters of impurity atoms and molecules covered with layers of solidified helium. The clusters have an imperfect crystalline structure and diameters ranging up to 90 angstroms, depending somewhat on the choice of impurity. Immediately following formation the clusters aggregate into loosely connected porous solids that are submerged in and completely permeated by the liquid helium. Im-He solids are extremely effective at stabilizing high concentrations of free radicals, which can be introduced by applying a high power RF dis- charge to the impurity gas mixture just before it strikes the super fluid helium. Average concentrations of 10(exp 19) nitrogen atoms/cc and 5 x 10(exp 18) deuterium atoms/cc can be achieved this way. It shows a typical sample formed from a mixture of atomic and molecular hydrogen and deuterium. It shows typical sample formed from atomic and molecular nitrogen. Much of the stability of Im-He solids is attributed to their very large surface area to volume ratio and their permeation by super fluid helium. Heat resulting from a chance meeting and recombination of free radicals is quickly dissipated by the super fluid helium instead of thermally promoting the diffusion of other nearby free radicals.

Index theorem for the flat Andreev bound states at a dirty surface of a nodal superconductor

NASA Astrophysics Data System (ADS)

Ikegaya, Satoshi; Asano, Yasuhiro

2018-03-01

We discuss the stability of at-band Andreev bound states appearing at a surface of a nodal unconventional superconductor. In the clean limit, the existence of the surface bound states is topologically characterized by a momentum-dependent topological invariant: one-dimensional winding number de ned in the restricted Brillouin zone. Thus, such topological invariant is ill-defined in the presence of potential disorder which is inevitable in experiments. By paying attention to chiral symmetry of the Hamiltonian, we provide an alternative topological index N ZES that predicts the number of Andreev bound states at a dirty surface of an unconventional superconductor. Moreover, we demonstrate that the zero-bias differential conductance in a normal metal/unconventional superconductor junction is quantized at (4e 2 /h)|N ZES | in the limit of strong impurity scattering in the normal metal.

Influence of Initial Correlations on Evolution of a Subsystem in a Heat Bath and Polaron Mobility

NASA Astrophysics Data System (ADS)

Los, Victor F.

2017-08-01

A regular approach to accounting for initial correlations, which allows to go beyond the unrealistic random phase (initial product state) approximation in deriving the evolution equations, is suggested. An exact homogeneous (time-convolution and time-convolutionless) equations for a relevant part of the two-time equilibrium correlation function for the dynamic variables of a subsystem interacting with a boson field (heat bath) are obtained. No conventional approximation like RPA or Bogoliubov's principle of weakening of initial correlations is used. The obtained equations take into account the initial correlations in the kernel governing their evolution. The solution to these equations is found in the second order of the kernel expansion in the electron-phonon interaction, which demonstrates that generally the initial correlations influence the correlation function's evolution in time. It is explicitly shown that this influence vanishes on a large timescale (actually at t→ ∞) and the evolution process enters an irreversible kinetic regime. The developed approach is applied to the Fröhlich polaron and the low-temperature polaron mobility (which was under a long-time debate) is found with a correction due to initial correlations.

Oxygen deficiency in Ti O2 : Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase

NASA Astrophysics Data System (ADS)

Deák, Peter; Aradi, Bálint; Frauenheim, Thomas

2015-07-01

Ti O2 is an oxygen-deficient, intrinsically n -type material, but it is often debated whether the electrons are donated by oxygen vacancies (VO) or titanium interstitials (T ii) . Investigating this issue is complicated by the fact that rutile can self-trap electrons in intrinsic small polaron states, while bulk anatase cannot. The screened hybrid functional HSE06 was proven to account for this phenomenon and has provided quantitatively correct results for VO in our earlier study. Here, we use it for T ii in both rutile and anatase, allowing full spin and symmetry freedom, to shed light on the similarities and differences to VO. We find that these two defects give rise to very similar fingerprints in electron paramagnetic resonance, infrared absorption, or photoelectron spectra. In weakly reduced rutile, the ground state of both defects is (2 +) , with two electrons in polaronic traps, bound loosely to the defect. Most of the time, only these latter states (crudely resembling a hydrogenic series, with increasing distance from the defect) are likely to be detected. In anatase, both VO and T ii can be expected to be ionized at room temperature (singly and doubly, respectively), and the next vertical ionization energy is similar in the two defects—and very close to the ionization energy of the bound polarons in rutile. Most signals in paramagnetic resonance experiments on rutile must also be related to the polaron states, and, in general, very special conditions have to be fulfilled to detect electrons localized to VO or T ii itself. We show that, in thermal equilibrium, the dominant defect in intrinsic samples is VO, and T ii can be the majority defect only in strongly reduced anatase, or in case of p -type doping.

Incorporation of impurity to a tetragonal lysozyme crystal

NASA Astrophysics Data System (ADS)

Kurihara, Kazuo; Miyashita, Satoru; Sazaki, Gen; Nakada, Toshitaka; Durbin, Stephen D.; Komatsu, Hiroshi; Ohba, Tetsuhiko; Ohki, Kazuo

1999-01-01

Concentration of a phosphor-labeled impurity (ovalbumin) incorporated into protein (hen egg white lysozyme) crystals during growth was measured by fluorescence.This technique enabled us to measure the local impurity concentration in a crystal quantitatively. Impurity concentration increased with growth rate, which could not be explained by two conventional models (equilibrium adsorption model and Burton-Prim-Slichter model); a modified model is proposed. Impurity concentration also increased with the pH of the solution. This result is discussed considering the electrostatic interaction between the impurity and the crystallizing species.

Mobile impurities in ferromagnetic liquids

NASA Astrophysics Data System (ADS)

Kantian, Adrian; Schollwoeck, Ulrich; Giamarchi, Thierry

2011-03-01

Recent work has shown that mobile impurities in one dimensional interacting systems may exhibit behaviour that differs strongly from that predicted by standard Tomonaga-Luttinger liquid theory, with the appearance of power-law divergences in the spectral function signifying sublinear diffusion of the impurity. Using time-dependent matrix product states, we investigate a range of cases of mobile impurities in systems beyond the analytically accessible examples to assess the existence of a new universality class of low-energy physics in one-dimensional systems. Correspondence: Adrian.Kantian@unige.ch This work was supported in part by the Swiss SNF under MaNEP and division II.

Formation of dust grains with impurities in red giant winds

NASA Technical Reports Server (NTRS)

Dominik, Carsten

1994-01-01

Among the several proposed carriers of diffuse interstellar bands (DIB's) are impurities in small dust grains, especially in iron oxide grains (Huffman 1977) and silicate grains (Huffman 1970). Most promising are single ion impurities since they can reproduce the observed band widths (Whittet 1992). These oxygen-rich grains are believed to originate mostly in the mass flows from red giants and in supernovae ejecta (e.g. Gehrz 1989). A question of considerable impact for the origin of DIB's is therefore, whether these grains are produced as mainly clean crystals or as some dirty materials. A formalism has been developed that allows tracking of the heterogeneous growth of a dust grain and its internal structure during the dust formation process. This formalism has been applied to the dust formation in the outflow from a red giant star.

Effect Of Impurity On Cu Electromigration

NASA Astrophysics Data System (ADS)

Hu, C.-K.; Angyal, M.; Baker, B. C.; Bonilla, G.; Cabral, C.; Canaperi, D. F.; Choi, S.; Clevenger, L.; Edelstein, D.; Gignac, L.; Huang, E.; Kelly, J.; Kim, B. Y.; Kyei-Fordjour, V.; Manikonda, S. L.; Maniscalco, J.; Mittal, S.; Nogami, T.; Parks, C.; Rosenberg, R.; Simon, A.; Xu, Y.; Vo, T. A.; Witt, C.

2010-11-01

The impact of the existence of Cu grain boundaries on the degradation of Cu interconnect lifetime at the 45 nm technology node and beyond has suggested that improved electromigra-tion in Cu grain boundaries has become increasingly important. In this paper, solute effects of non-metallic (C, Cl, O and S) and metallic (Al, Co, In, Mg, Sn, and Ti) impurities on Cu elec-tromigration were investigated. The Cu alloy interconnects were fabricated by adjusting Cu electroplating solutions or by depositing a Cu alloy seed, a thin film layer of impurity, an alloy liner, or a metal cap. A large variation of Cu grain structure in the samples was achieved by adjusting the wafer fabrication process steps. The non-metallic impurities were found to be less than 0.1% in the electroplated Cu with no effect on Cu electromigration lifetimes. Most of the metallic impurities reduced Cu interface and grain boundary mass flows and enhanced Cu lifetime, but Al, Co, and Mg impurities did not mitigate Cu grain boundary diffusion.

Elemental Impurities in Pharmaceutical Excipients.

PubMed

Li, Gang; Schoneker, Dave; Ulman, Katherine L; Sturm, Jason J; Thackery, Lisa M; Kauffman, John F

2015-12-01

Control of elemental impurities in pharmaceutical materials is currently undergoing a transition from control based on concentrations in components of drug products to control based on permitted daily exposures in drug products. Within the pharmaceutical community, there is uncertainty regarding the impact of these changes on manufactures of drug products. This uncertainty is fueled in part by a lack of publically available information on elemental impurity levels in common pharmaceutical excipients. This paper summarizes a recent survey of elemental impurity levels in common pharmaceutical excipients as well as some drug substances. A widely applicable analytical procedure was developed and was shown to be suitable for analysis of elements that are subject to United States Pharmacopoeia Chapter <232> and International Conference on Harmonization's Q3D Guideline on Elemental Impurities. The procedure utilizes microwave-assisted digestion of pharmaceutical materials and inductively coupled plasma mass spectrometry for quantitative analysis of these elements. The procedure was applied to 190 samples from 31 different excipients and 15 samples from eight drug substances provided through the International Pharmaceutical Excipient Council of the Americas. The results of the survey indicate that, for the materials included in the study, relatively low levels of elemental impurities are present. © 2015 The Authors. Journal of Pharmaceutical Sciences published by Wiley Periodicals, Inc. and the American Pharmacists Association.

Magnetic polarons in antiferromagnetic CaMnO3-x (x<0.01) probed by O17 NMR

NASA Astrophysics Data System (ADS)

Trokiner, A.; Verkhovskii, S.; Yakubovskii, A.; Gerashenko, A.; Monod, P.; Kumagai, K.; Mikhalev, K.; Buzlukov, A.; Litvinova, Z.; Gorbenko, O.; Kaul, A.; Kartavtzeva, M.

2009-06-01

We study with O17 NMR and bulk magnetization a lightly electron doped CaMnO3-x (x<0.01) polycrystalline sample in the G -type antiferromagnetic state. The O17 NMR spectra show two lines with very different intensities corresponding to oxygen sites with very different local magnetic environments. The more intense unshifted line is due to the antiferromagnetic (AF) matrix. The thermal dependence of the magnetic moment of the AF sublattice deduced from the O17 linewidth is typical of insulating three-dimensional Heisenberg antiferromagnets. The less intense, strongly shifted line directly evidences the existence of ferromagnetic (FM) domains embedded in the AF spin lattice. The extremely narrow line in zero magnetic field indicates a nearly perfect alignment of the manganese spins in the FM domains which also display an unusually weak temperature dependence of their magnetic moment. We show that these FM entities start to move above 40 K in a slow-diffusion regime. These static and dynamic properties bear a strong similarity with those of a small size self-trapped magnetic polaron.

The influence of impurities on phosphoric acid hemihydrate crystallization

NASA Astrophysics Data System (ADS)

Dang, Leping; Wei, Hongyuan; Zhu, Zheng; Wang, Jingkang

2007-09-01

The influence of four typical impurities on phosphoric acid hemihydrate (H 3PO 4·0.5H 2O) crystallization in terms of kinetics and morphology is studied quantitatively. A new method for estimating growth rate is developed by taking the slopes of linearlized lines of transient chord length distribution (CLD) of crystals during the process using an in-line device of Focused Beam Reflectance Monitoring (FBRM). The presence of cations can reduce the nucleation rate of phosphoric acid while anions have less effect. Impurities of Fe 3+, Al 3+, and F - (>50 ppm) can widen the metastable zone to some extent. Adding small amounts of H 2SO 4 (<150 ppm) can enlarge metastable zone, but such effect becomes less after adding more H 2SO 4. The presence of the SO 42- tends to encourage H 3PO 4·0.5H 2O crystal growth in a wide concentration range with the maximum growth rate at 5000 ppm. Addition of Fe 3+ and Al 3+ at low level can increase crystal growth rate until it reaches a maximum at 500, 50, and 100 ppm for F -, Al 3+, and Fe 3+, respectively. Impurities of cations appear to have significant effect on crystal morphology; anions, however, appear not to change crystal shapes much.

Method for detecting trace impurities in gases

DOEpatents

Freund, Samuel M.; Maier, II, William B.; Holland, Redus F.; Beattie, Willard H.

1981-01-01

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (.about.2 ppm) present in commercial Xe and ppm levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Method for detecting trace impurities in gases

DOEpatents

Freund, S.M.; Maier, W.B. II; Holland, R.F.; Beattie, W.H.

A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (approx. 2 ppM) present in commercial Xe and ppM levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

Process and system for removing impurities from a gas

DOEpatents

Henningsen, Gunnar; Knowlton, Teddy Merrill; Findlay, John George; Schlather, Jerry Neal; Turk, Brian S

2014-04-15

A fluidized reactor system for removing impurities from a gas and an associated process are provided. The system includes a fluidized absorber for contacting a feed gas with a sorbent stream to reduce the impurity content of the feed gas; a fluidized solids regenerator for contacting an impurity loaded sorbent stream with a regeneration gas to reduce the impurity content of the sorbent stream; a first non-mechanical gas seal forming solids transfer device adapted to receive an impurity loaded sorbent stream from the absorber and transport the impurity loaded sorbent stream to the regenerator at a controllable flow rate in response to an aeration gas; and a second non-mechanical gas seal forming solids transfer device adapted to receive a sorbent stream of reduced impurity content from the regenerator and transfer the sorbent stream of reduced impurity content to the absorber without changing the flow rate of the sorbent stream.

Direct Visualization of an Impurity Depletion Zone

NASA Technical Reports Server (NTRS)

Chernov, Alex A.; Garcia-Ruiz, Juan Ma; Thomas, Bill R.

2000-01-01

When a crystal incorporates more impurity per unit of its volume than the impurity concentration in solution, the solution in vicinity of the growing crystal is depleted with respect to the impurity I,2. With a stagnant solution, e. g. in microgravity or gels, an impurity depletion zone expands as the crystal grows and results in greater purity in most of the outer portion of the crystal than in the core. Crystallization in gel provides an opportunity to mimic microgravity conditions and visualize the impurity depletion zone. Colorless, transparent apoferritin (M congruent to 450 KDa) crystals were grown in the presence of red holoferritin dimer as a microheterogeneous impurity (M congruent to 900 KDa) within agarose gel by counterdiffusion with Cd(2+) precipitant. Preferential trapping of dimers, (distribution coefficient K = 4 (exp 1,2)) results in weaker red color around the crystals grown in the left tube in the figure as compared to the control middle tube without crystals. The left and the middle tubes contain colored ferritin dimers, the right tube contains colored trimers. The meniscus in the left tube separate gel (below) and liquid solution containing Cd(2+) (above). Similar solutions, though without precipitants, were present on top of the middle and right tube allowing diffusion of dimers and trimers. The area of weaker color intensity around crystals directly demonstrates overlapped impurity depletion zones.

Power Radiated from ITER and CIT by Impurities

DOE R&D Accomplishments Database

Cummings, J.; Cohen, S. A.; Hulse, R.; Post, D. E.; Redi, M. H.; Perkins, J.

1990-07-01

The MIST code has been used to model impurity radiation from the edge and core plasmas in ITER and CIT. A broad range of parameters have been varied, including Z{sub eff}, impurity species, impurity transport coefficients, and plasma temperature and density profiles, especially at the edge. For a set of these parameters representative of the baseline ITER ignition scenario, it is seen that impurity radiation, which is produced in roughly equal amounts by the edge and core regions, can make a major improvement in divertor operation without compromising core energy confinement. Scalings of impurity radiation with atomic number and machine size are also discussed.

Development of Impurity Profiling Methods Using Modern Analytical Techniques.

PubMed

Ramachandra, Bondigalla

2017-01-02

This review gives a brief introduction about the process- and product-related impurities and emphasizes on the development of novel analytical methods for their determination. It describes the application of modern analytical techniques, particularly the ultra-performance liquid chromatography (UPLC), liquid chromatography-mass spectrometry (LC-MS), high-resolution mass spectrometry (HRMS), gas chromatography-mass spectrometry (GC-MS) and high-performance thin layer chromatography (HPTLC). In addition to that, the application of nuclear magnetic resonance (NMR) spectroscopy was also discussed for the characterization of impurities and degradation products. The significance of the quality, efficacy and safety of drug substances/products, including the source of impurities, kinds of impurities, adverse effects by the presence of impurities, quality control of impurities, necessity for the development of impurity profiling methods, identification of impurities and regulatory aspects has been discussed. Other important aspects that have been discussed are forced degradation studies and the development of stability indicating assay methods.

Degradation Mechanisms in Blue Phosphorescent Organic Light-Emitting Devices by Exciton-Polaron Interactions: Loss in Quantum Yield versus Loss in Charge Balance.

PubMed

Zhang, Yingjie; Aziz, Hany

2017-01-11

We study the relative importance of deterioration of material quantum yield and charge balance to the electroluminescence stability of PHOLEDs, with a special emphasis on blue devices. Investigations show that the quantum yields of both host and emitter in the emission layer degrade due to exciton-polaron interactions and that the deterioration in material quantum yield plays the primary role in device degradation under operation. On the other hand, the results show that the charge balance factor is also affected by exciton-polaron interactions but only plays a secondary role in determining device stability. Finally, we show that the degradation mechanisms in blue PHOLEDs are fundamentally the same as those in green PHOLEDs. The limited stability of the blue devices is a result of faster deterioration in the quantum yield of the emitter.

Robust superconductivity with nodes in the superconducting topological insulator CuxBi2Se3 : Zeeman orbital field and nonmagnetic impurities

NASA Astrophysics Data System (ADS)

Nagai, Yuki

2015-02-01

We study the robustness against nonmagnetic impurities in the topological superconductor with point nodes, focusing on an effective model of CuxBi2Se3 . We find that the topological superconductivity with point nodes is not fragile against nonmagnetic impurities, although the superconductivity with nodes in past studies is usually fragile. Exchanging the role of spin with the one of orbital, and vice versa, we find that in the "dual" space the topological superconductor with point nodes is regarded as the intraorbital spin-singlet s -wave one. From the viewpoint of the dual space, we deduce that the point-node state is not fragile against nonmagnetic impurity, when the orbital imbalance in the normal states is small. Since the spin imbalance is induced by the Zeeman magnetic field, we shall name this key quantity for the impurity effects the Zeeman "orbital" field. The numerical calculations support that the deduction is correct. If the Zeeman orbital field is small, the topological superconductivity is not fragile in dirty materials, even with nodes. Thus, the topological superconductors cannot be simply regarded as one of the conventional unconventional superconductors.

Impurities in radioactive preparations (in German)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koeppe, P.

1963-01-01

An account is given of some cases of radioactive impurities in radioactive preparations. The possibility that such impurities may be due to long-lived radionuclides must be considered in clinical applications and particularly in dealing with residues and containers (glass-ampulla).

Volatile Impurities in the Plutonium Immobilization Ceramic Wasteform

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cozzi, A.D.

1999-10-15

Approximately 18 of the 50 metric tons of plutonium identified for disposition contain significant quantities of impurities. A ceramic waste form is the chosen option for immobilization of the excess plutonium. The impurities associated with the stored plutonium have been identified (CaCl2, MgF2, Pb, etc.). For this study, only volatile species are investigated. The impurities are added individually. Cerium is used as the surrogate for plutonium. Three compositions, including the baseline composition, were used to verify the ability of the ceramic wasteform to accommodate impurities. The criteria for evaluation of the effect of the impurities were the apparent porosity andmore » phase assemblage of sintered pellets.« less

Polaron effect on the bandgap modulation in monolayer transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Xiao, Yao; Li, Zhi-Qing; Wang, Zi-Wu

2017-12-01

We theoretically study the bandgap modulation in monolayer transition metal dichalcogenides (TMDs) originating from the carrier-optical phonon coupling in the Fröhlich polaron model, in which both of the surface optical phonons modes induced by the polar substrate and the intrinsic longitudinal optical phonons modes have been taken into account. We find that the modulated magnitude of the bandgap is in the range of 100-500 meV by altering different polar substrates and tuning the internal distance between TMDs and polar substrate. The large tunability of the bandgap not only provides a possible explanation for the experimental measurements regarding the dielectric environmental sensitivity of the bandgap, but also holds promise for potential applications in optoelectronics and photovoltaics.

Impact of Bounded Noise and Rewiring on the Formation and Instability of Spiral Waves in a Small-World Network of Hodgkin-Huxley Neurons.

PubMed

Yao, Yuangen; Deng, Haiyou; Ma, Chengzhang; Yi, Ming; Ma, Jun

2017-01-01

Spiral waves are observed in the chemical, physical and biological systems, and the emergence of spiral waves in cardiac tissue is linked to some diseases such as heart ventricular fibrillation and epilepsy; thus it has importance in theoretical studies and potential medical applications. Noise is inevitable in neuronal systems and can change the electrical activities of neuron in different ways. Many previous theoretical studies about the impacts of noise on spiral waves focus an unbounded Gaussian noise and even colored noise. In this paper, the impacts of bounded noise and rewiring of network on the formation and instability of spiral waves are discussed in small-world (SW) network of Hodgkin-Huxley (HH) neurons through numerical simulations, and possible statistical analysis will be carried out. Firstly, we present SW network of HH neurons subjected to bounded noise. Then, it is numerically demonstrated that bounded noise with proper intensity σ, amplitude A, or frequency f can facilitate the formation of spiral waves when rewiring probability p is below certain thresholds. In other words, bounded noise-induced resonant behavior can occur in the SW network of neurons. In addition, rewiring probability p always impairs spiral waves, while spiral waves are confirmed to be robust for small p, thus shortcut-induced phase transition of spiral wave with the increase of p is induced. Furthermore, statistical factors of synchronization are calculated to discern the phase transition of spatial pattern, and it is confirmed that larger factor of synchronization is approached with increasing of rewiring probability p, and the stability of spiral wave is destroyed.

How Diverse are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors?

NASA Astrophysics Data System (ADS)

Friedrich, Nils-Ole; Simsir, Méliné; Kirchmair, Johannes

2018-03-01

Knowledge of the bioactive conformations of small molecules or the ability to predict them with theoretical methods is of key importance to the design of bioactive compounds such as drugs, agrochemicals and cosmetics. Using an elaborate cheminformatics pipeline, which also evaluates the support of individual atom coordinates by the measured electron density, we compiled a complete set (“Sperrylite Dataset”) of high-quality structures of protein-bound ligand conformations from the PDB. The Sperrylite Dataset consists of a total of 10,936 high-quality structures of 4548 unique ligands. Based on this dataset, we assessed the variability of the bioactive conformations of 91 small molecules—each represented by a minimum of ten structures—and found it to be largely independent of the number of rotatable bonds. Sixty-nine molecules had at least two distinct conformations (defined by an RMSD greater than 1 Å). For a representative subset of 17 approved drugs and cofactors we observed a clear trend for the formation of few clusters of highly similar conformers. Even for proteins that share a very low sequence identity, ligands were regularly found to adopt similar conformations. For cofactors, a clear trend for extended conformations was measured, although in few cases also coiled conformers were observed. The Sperrylite Dataset is available for download from http://www.zbh.uni-hamburg.de/sperrylite_dataset.

Adsorption site analysis of impurity embedded single-walled carbon nanotube bundles

USGS Publications Warehouse

Agnihotri, S.; Mota, J.P.B.; Rostam-Abadi, M.; Rood, M.J.

2006-01-01

Bundle morphology and adsorptive contributions from nanotubes and impurities are studied both experimentally and by simulation using a computer-aided methodology, which employs a small physisorbed probe molecule to explore the porosity of nanotube samples. Grand canonical Monte Carlo simulation of nitrogen adsorption on localized sites of a bundle is carried out to predict adsorption in its accessible internal pore volume and on its external surface as a function of tube diameter. External adsorption is split into the contributions from the clean surface of the outermost nanotubes of the bundle and from the surface of the impurities. The site-specific isotherms are then combined into a global isotherm for a given sample using knowledge of its tube-diameter distribution obtained by Raman spectroscopy. The structural parameters of the sample, such as the fraction of open-ended nanotubes and the contributions from impurities and nanotube bundles to total external surface area, are determined by fitting the experimental nitrogen adsorption data to the simulated isotherm. The degree of closure between experimental and calculated adsorption isotherms for samples manufactured by two different methods, to provide different nanotube morphology and contamination level, further strengthens the validity and resulting interpretations based on the proposed approach. The average number of nanotubes per bundle and average bundle size, within a sample, are also quantified. The proposed method allows for extrapolation of adsorption properties to conditions where the purification process is 100% effective at removing all impurities and opening access to all intrabundle adsorption sites. ?? 2006 Elsevier Ltd. All rights reserved.

Impurity sputtering from the guard limiter of the lower hybrid wave antenna in a tokamak

NASA Astrophysics Data System (ADS)

Ou, Jing; Xiang, Nong; Men, Zongzheng

2018-01-01

The hot spots on the guard limiter of the lower hybrid wave (LHW) antenna in a tokamak were believed to be associated with the energetic electrons produced by the wave-plasma interaction, leading to a sudden increase of impurity influx and even ending with disruption. To investigate the carbon sputtering from the guard limiter of the LHW antenna, the impurity sputtering yield is calculated by coupling the module of Plasma Surface Interaction [Warrier et al., Comput. Phys. Commun. 46, 160 (2004)] with the models for the sheath of plasma containing energetic electron and for the material heat transport. It is found that the presence of a small population of energetic electrons can change significantly the impurity sputtering yield, as a result of the sheath potential modification. For the typical plasma parameters in the current tokamak, with an increase in the energetic electron component, the physical sputtering yield reaches its maximum and then decreases slowly, while the chemical sputtering yield demonstrates a very sharp increase and then decreases rapidly. In addition, effects of the ion temperature and background electron density on the impurity sputtering are also discussed.

Numerical Studies of Impurities in Fusion Plasmas

DOE R&D Accomplishments Database

Hulse, R. A.

1982-09-01

The coupled partial differential equations used to describe the behavior of impurity ions in magnetically confined controlled fusion plasmas require numerical solution for cases of practical interest. Computer codes developed for impurity modeling at the Princeton Plasma Physics Laboratory are used as examples of the types of codes employed for this purpose. These codes solve for the impurity ionization state densities and associated radiation rates using atomic physics appropriate for these low-density, high-temperature plasmas. The simpler codes solve local equations in zero spatial dimensions while more complex cases require codes which explicitly include transport of the impurity ions simultaneously with the atomic processes of ionization and recombination. Typical applications are discussed and computational results are presented for selected cases of interest.

Influence of polarization and self-polarization charges on impurity binding energy in spherical quantum dot with parabolic confinement

NASA Astrophysics Data System (ADS)

Sarkar, Supratik; Sarkar, Samrat; Bose, Chayanika

2018-07-01

We present a general formulation of the ground state binding energy of a shallow hydrogenic impurity in spherical quantum dot with parabolic confinement, considering the effects of polarization and self energy. The variational approach within the effective mass approximation is employed here. The binding energy of an on-center impurity is computed for a GaAs/AlxGa1-xAs quantum dot as a function of the dot size with the dot barrier as parameter. The influence of polarization and self energy are also treated separately. Results indicate that the binding energy increases due to the presence of polarization charge, while decreases due to the self energy of the carrier. An overall enhancement in impurity binding energy, especially for small dots is noted.

Inter-subband structure factor for a quasi-one-dimensional polaron gas

NASA Astrophysics Data System (ADS)

Machado, Paulo César Miranda; Osório, Francisco Aparecido Pinto; Borges, Antônio Newton

2016-08-01

In this work, the collective excitation spectra of quasi-one-dimensional plasmon in a rectangular GaAs quantum wire is investigated. Our calculations are performed within the Singwi, Tosi, Land and Sjölander (STLS) self-consistent theory taking into account the plasmon-longitudinal optical (LO) phonon coupling effects. We have employed a three subband model with only the first subband occupied by electrons and we have considered intra-subband and inter-subband transitions. We show that the polaronic effects cause the appearance of dips and oscillations in the static structure factor dispersion relation, which are directly related with the oscillator strength transfer between the collective excitation energy branches. We have also observed oscillations in the pair-correlation function that are characteristic of inter-subband transitions and it denotes partial localization of the particle.

HPLC-MS Examination of Impurities in Pentaerythritol Tetranitrate

NASA Astrophysics Data System (ADS)

Brown, Geoffrey W.; Giambra, Anna M.

2014-04-01

Pentaerythritol tetranitrate (PETN) has trace homolog impurities that can be detected by high-performance liquid chromatography-mass spectrometry. Consideration of observed impurity masses and candidate structures based on known pentaerythritol impurities allows identification of 22 compounds in the data. These are all consistent with either fully nitrated homologs or derivatives substituted with methyl, methoxy, or hydroxyl groups in place of a nitric ester. Examining relative impurity concentrations in three starting batches of PETN and six subsequently processed batches shows that it is possible to use relative concentration profiles as a fingerprint to differentiate batches and follow them through recrystallization steps.

Chirped self-similar optical pulses in tapered centrosymmetric nonlinear waveguides doped with resonant impurities

NASA Astrophysics Data System (ADS)

He, J. R.; Xu, S. L.; Xue, L.

2017-11-01

Exact chirped self-similar optical pulses propagating in tapered centrosymmetric nonlinear waveguides doped with resonant impurities are reported. The propagation behaviors of the pulses are studied by tailoring of the tapering function. Numerical simulations and stability analysis reveal that the tapering can be used to postpone the wave dispersion and the addition of a small cubic self-focusing term to the governing equation could stabilize the chirped bright pulses. An example of possible experimental protocol that may generate the pulses in realistic waveguides is given. The obtained chirped self-similar optical pulses are particularly useful in the design of amplifying or attenuating pulse compressors for chirped solitary waves in tapered centrosymmetric nonlinear waveguides doped with resonant impurities.

Recent trends in the impurity profile of pharmaceuticals

PubMed Central

Pilaniya, Kavita; Chandrawanshi, Harish K.; Pilaniya, Urmila; Manchandani, Pooja; Jain, Pratishtha; Singh, Nitin

2010-01-01

Various regulatory authorities such as the International Conference on Harmonization (ICH), the United States Food and Drug administration (FDA), and the Canadian Drug and Health Agency (CDHA) are emphasizing on the purity requirements and the identification of impurities in Active Pharmaceutical Ingredients (APIs). The various sources of impurity in pharmaceutical products are — reagents, heavy metals, ligands, catalysts, other materials like filter aids, charcoal, and the like, degraded end products obtained during \\ after manufacturing of bulk drugs from hydrolysis, photolytic cleavage, oxidative degradation, decarboxylation, enantiomeric impurity, and so on. The different pharmacopoeias such as the British Pharmacopoeia, United State Pharmacopoeia, and Indian Pharmacopoeia are slowly incorporating limits to allowable levels of impurities present in APIs or formulations. Various methods are used to isolate and characterize impurities in pharmaceuticals, such as, capillary electrophoresis, electron paramagnetic resonance, gas–liquid chromatography, gravimetric analysis, high performance liquid chromatography, solid-phase extraction methods, liquid–liquid extraction method, Ultraviolet Spectrometry, infrared spectroscopy, supercritical fluid extraction column chromatography, mass spectrometry, Nuclear magnetic resonance (NMR) spectroscopy, and RAMAN spectroscopy. Among all hyphenated techniques, the most exploited techniques for impurity profiling of drugs are Liquid Chromatography (LC)-Mass Spectroscopy (MS), LC-NMR, LC-NMR-MS, GC-MS, and LC-MS. This reveals the need and scope of impurity profiling of drugs in pharmaceutical research. PMID:22247862

Disentangling overlapping high-field EPR spectra of organic radicals: Identification of light-induced polarons in the record fullerene-free solar cell blend PBDB-T:ITIC

NASA Astrophysics Data System (ADS)

Van Landeghem, Melissa; Maes, Wouter; Goovaerts, Etienne; Van Doorslaer, Sabine

2018-03-01

We present a combined high-field EPR and DFT study of light-induced radicals in the bulk heterojunction blend of PBDB-T:ITIC, currently one of the highest efficiency non-fullerene donor:acceptor combinations in organic photovoltaics. We demonstrate two different approaches for disentangling the strongly overlapping high-field EPR spectra of the positive and negative polarons after charge separation: (1) relaxation-filtered field-swept EPR based on the difference in T1 spin-relaxation times and (2) field-swept EDNMR-induced EPR by exploiting the presence of 14N hyperfine couplings in only one of the radical species, the small molecule acceptor radical. The approach is validated by light-induced EPR spectra on related blends and the spectral assignment is underpinned by DFT computations. The broader applicability of the spectral disentangling methods is discussed.

Impurities, temperature, and density in a miniature electrostatic plasma and current source

DOE Office of Scientific and Technical Information (OSTI.GOV)

Den Hartog, D.J.; Craig, D.J.; Fiksel, G.

1996-10-01

We have spectroscopically investigated the Sterling Scientific miniature electrostatic plasma source-a plasma gun. This gun is a clean source of high density (10{sup 19} - 10{sup 20} m{sup -3}), low temperature (5 - 15 eV) plasma. A key result of our investigation is that molybdenum from the gun electrodes is largely trapped in the internal gun discharge; only a small amount escapes in the plasma flowing out of the gun. In addition, the gun plasma parameters actually improve (even lower impurity contamination and higher ion temperature) when up to 1 kA of electron current is extracted from the gun viamore » the application of an external bias. This improvement occurs because the internal gun anode no longer acts as the current return for the internal gun discharge. The gun plasma is a virtual plasma electrode capable of sourcing an electron emission current density of 1 kA/cm{sup 2}. The high emission current, small size (3 - 4 cm diameter), and low impurity generation make this gun attractive for a variety of fusion and plasma technology applications.« less

Outward Bound--An Adjunctive Psychiatric Therapy: Preliminary Research Findings.

ERIC Educational Resources Information Center

Stich, Thomas F.; Sussman, Lewis R.

According to a small study, Outward Bound can enhance the treatment of hospitalized psychiatric patients. Researchers measured the effect of a therapeutic Outward Bound program of prescribed physical and social tasks on the contentment and self-esteem of seven patients undergoing short-term treatment at the Veterans Administration Hospital in…

Thermoelectric current in topological insulator nanowires with impurities.

PubMed

Erlingsson, Sigurdur I; Bardarson, Jens H; Manolescu, Andrei

2018-01-01

In this paper we consider charge current generated by maintaining a temperature difference over a nanowire at zero voltage bias. For topological insulator nanowires in a perpendicular magnetic field the current can change sign as the temperature of one end is increased. Here we study how this thermoelectric current sign reversal depends on the magnetic field and how impurities affect the size of the thermoelectric current. We consider both scalar and magnetic impurities and show that their influence on the current are quite similar, although the magnetic impurities seem to be more effective in reducing the effect. For moderate impurity concentration the sign reversal persists.

Control of impurities in toroidal plasma devices

DOEpatents

Ohkawa, Tihiro

1980-01-01

A method and apparatus for plasma impurity control in closed flux plasma systems such as Tokamak reactors is disclosed. Local axisymmetrical injection of hydrogen gas is employed to reverse the normally inward flow of impurities into the plasma.

Cryogenic Laser Calorimetry for Impurity Analysis

NASA Technical Reports Server (NTRS)

Swimm, R. T.

1985-01-01

The results of a one-year effort to determine the applicability of laser-calorimetric spectroscopy to the study of deep-level impurities in silicon are presented. Critical considerations for impurity analysis by laser-calorimetric spectroscopy are discussed, the design and performance of a cryogenic laser calorimeter is described, and measurements of background absorption in high-purity silicon are presented.

The effect of secondary impurities on solar cell performance

NASA Technical Reports Server (NTRS)

Hill, D. E.; Gutsche, H. W.; Wang, M. S.; Gupta, K. P.; Tucker, W. F.; Dowdy, J. D.; Crepin, R. J.

1976-01-01

Czochralski and float zone sigle crystals of silicon were doped with the primary impurities B or P so that a resistivity of 0.5 ohm cm resulted, and in addition doped with certain secondary impurities including Al, C, Cr, Cu, Fe, Mg, Mn, Na, Ni, O, Ti, V, and Zr. The actual presence of these impurities was confirmed by analysis of the crystals. Solar cell performance was evaluated and found to be degraded most significantly by Ti, V, and Zr and to some extent by most of the secondary impurities considered. These results are of significance to the low cost silicon program, since any such process would have to yield at least tolerable levels of these impurities.

Trace Impurity Analysis in Ta Films Using Glow Discharge Mass Spectrometry: Concentration Change of Impurities by Applying Negative Substrate Bias Voltage

NASA Astrophysics Data System (ADS)

Lim, Jae-Won; Mimura, Kouji; Isshiki, Minoru

2004-12-01

Glow discharge mass spectrometry (GDMS) was used to analyze a Ta target and Ta films for trace impurities. The Ta films were deposited on Si (100) substrate at substrate bias voltages of 0 V and -125 V using a non-mass separated ion beam deposition system. Although both Ta films were contaminated by impurities during the deposition, the Ta film deposited at a substrate bias voltage of -125 V showed lower impurity content than the Ta film deposited without the substrate bias voltage, which means that applying a negative bias voltage to the substrate decreased the total concentration of impurities. Furthermore, the concentration change of individual impurities in the Ta film is related to their ionization ratio in the argon discharge plasma. Considering the effect of the ionization potential of an individual impurity on the ionization ratio, purification by applying a negative bias voltage to the substrate results from Penning ionization and an ionization mechanism proposed in this study, as well as from the difference between the kinetic energies of Ta neutral atoms and Ta+ ions accelerated toward the substrate with/without a negative substrate bias voltage.

Scattering of waves by impurities in precompressed granular chains.

PubMed

Martínez, Alejandro J; Yasuda, Hiromi; Kim, Eunho; Kevrekidis, P G; Porter, Mason A; Yang, Jinkyu

2016-05-01

We study scattering of waves by impurities in strongly precompressed granular chains. We explore the linear scattering of plane waves and identify a closed-form expression for the reflection and transmission coefficients for the scattering of the waves from both a single impurity and a double impurity. For single-impurity chains, we show that, within the transmission band of the host granular chain, high-frequency waves are strongly attenuated (such that the transmission coefficient vanishes as the wavenumber k→±π), whereas low-frequency waves are well-transmitted through the impurity. For double-impurity chains, we identify a resonance-enabling full transmission at a particular frequency-in a manner that is analogous to the Ramsauer-Townsend (RT) resonance from quantum physics. We also demonstrate that one can tune the frequency of the RT resonance to any value in the pass band of the host chain. We corroborate our theoretical predictions both numerically and experimentally, and we directly observe almost complete transmission for frequencies close to the RT resonance frequency. Finally, we show how this RT resonance can lead to the existence of reflectionless modes in granular chains (including disordered ones) with multiple double impurities.

Polaronic Nonmetal-Correlated Metal Crossover System β'-CuxV2O5 with Anharmonic Copper Oscillation and Thermoelectric Conversion Performance

NASA Astrophysics Data System (ADS)

Onoda, Masashige; Sato, Takuma

2017-12-01

The crystal structures and electronic properties of β'CuxV2O5 are explored through measurements of X-ray four-circle diffraction, electrical resistivity, thermoelectric power, thermal conductivity, magnetization, and electron paramagnetic resonance. For various compositions with 0.243 ≤ x ≤ 0.587, the crystal structures are redetermined through the anharmonic approach of the copper displacement factors, where the anharmonicity is reduced with increasing Cu concentration. The electron transport for x ≤ 0.45 is nonmetallic due to polaron hopping and the random potential of Cu ions, while for x = 0.60, a correlated Fermi-liquid state appears with a Wilson ratio of 1.3 and a Kadowaki-Woods ratio close to the universal value for heavy-fermion systems. At around x = 0.50, the polaronic bandwidth may broaden so that the Hubbard subbands caused by the electron correlation will overlap. The nonmetallic composition in the proximity of the nonmetal-metal crossover shows a dimensionless thermoelectric power factor of 10-2 at 300 K, partly due to the anharmonic copper oscillation.

The effect of iron and copper impurities on the wettability of sphalerite (110) surface.

PubMed

Simpson, Darren J; Bredow, Thomas; Chandra, Anand P; Cavallaro, Giuseppe P; Gerson, Andrea R

2011-07-15

The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi-empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface. Copyright © 2011 Wiley Periodicals, Inc.

Robustness against non-magnetic impurities in topological superconductors

NASA Astrophysics Data System (ADS)

Nagai, Y.; Ota, Y.; Machida, M.

2014-12-01

We study the robustness against non-magnetic impurities in a three-dimensional topological superconductor, focusing on an effective model (massive Dirac Bogoliubov-de Gennes (BdG) Hamiltonian with s-wave on-site pairing) of CuxBi2Se3 with the parameter set determined by the first-principles calculation. With the use of the self-consistent T- matrix approximation for impurity scattering, we discuss the impurity-concentration dependence of the zero-energy density of states. We show that a single material variable, measuring relativistic effects in the Dirac-BdG Hamiltonian, well characterizes the numerical results. In the nonrelativistic limit, the odd-parity fully-gapped topological superconductivity is fragile against non-magnetic impurities, since this superconductivity can be mapped onto the p-wave superconductivity. On the other hand, in the ultrarelativistic limit, the superconductivity is robust against the non-magnetic impurities, since the effective model has the s-wave superconductivity. We derive the effective Hamiltonian in the both limit.

Gaussian impurity moving through a Bose-Einstein superfluid

NASA Astrophysics Data System (ADS)

Pinsker, Florian

2017-09-01

In this paper a finite Gaussian impurity moving through an equilibrium Bose-Einstein condensate at T = 0 is studied. The problem can be described by a Gross-Pitaevskii equation, which is solved perturbatively. The analysis is done for systems of 2 and 3 spatial dimensions. The Bogoliubov equation solutions for the condensate perturbed by a finite impurity are calculated in the co-moving frame. From these solutions the total energy of the perturbed system is determined as a function of the width and the amplitude of the moving Gaussian impurity and its velocity. In addition we derive the drag force the finite sized impurity approximately experiences as it moves through the superfluid, which proves the existence of a superfluid phase for finite extensions of the impurities below the speed of sound. Finally we find that the force increases with velocity until an inflection point from which it decreases again in 2 and 3d.

Small Angle X-Ray Scattering from Lipid-Bound Myelin Basic Protein in Solution

PubMed Central

Haas, H.; Oliveira, C. L. P.; Torriani, I. L.; Polverini, E.; Fasano, A.; Carlone, G.; Cavatorta, P.; Riccio, P.

2004-01-01

The structure of myelin basic protein (MBP), purified from the myelin sheath in both lipid-free (LF-MBP) and lipid-bound (LB-MBP) forms, was investigated in solution by small angle x-ray scattering. The water-soluble LF-MBP, extracted at pH < 3.0 from defatted brain, is the classical preparation of MBP, commonly regarded as an intrinsically unfolded protein. LB-MBP is a lipoprotein-detergent complex extracted from myelin with its native lipidic environment at pH > 7.0. Under all conditions, the scattering from the two protein forms was different, indicating different molecular shapes. For the LB-MBP, well-defined scattering curves were obtained, suggesting that the protein had a unique, compact (but not globular) structure. Furthermore, these data were compatible with earlier results from molecular modeling calculations on the MBP structure which have been refined by us. In contrast, the LF-MBP data were in accordance with the expected open-coil conformation. The results represent the first direct structural information from x-ray scattering measurements on MBP in its native lipidic environment in solution. PMID:14695288

XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mayes, Richard T.; Piechowicz, Marek; Lin, Zekai

In this study, limited resource availability and population growth have motivated interest in harvesting valuable metals from unconventional reserves, but developing selective adsorbents for this task requires structural knowledge of metal binding environments. Amidoxime polymers have been identified as the most promising platform for large-scale extraction of uranium from seawater. However, despite more than 30 years of research, the uranyl coordination environment on these adsorbents has not been positively identified. We report the first XAFS investigation of polyamidoxime-bound uranyl, with EXAFS fits suggesting a cooperative chelating model, rather than the tridentate or η 2 motifs proposed by small molecule andmore » computational studies. Samples exposed to environmental seawater also display a feature consistent with a μ 2-oxo-bridged transition metal in the uranyl coordination sphere, suggesting in situ formation of a specific binding site or mineralization of uranium on the polymer surface. These unexpected findings challenge several long-held assumptions and have significant implications for development of polymer adsorbents with high selectivity.« less

XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies

DOE PAGES

Mayes, Richard T.; Piechowicz, Marek; Lin, Zekai; ...

2015-11-12

In this study, limited resource availability and population growth have motivated interest in harvesting valuable metals from unconventional reserves, but developing selective adsorbents for this task requires structural knowledge of metal binding environments. Amidoxime polymers have been identified as the most promising platform for large-scale extraction of uranium from seawater. However, despite more than 30 years of research, the uranyl coordination environment on these adsorbents has not been positively identified. We report the first XAFS investigation of polyamidoxime-bound uranyl, with EXAFS fits suggesting a cooperative chelating model, rather than the tridentate or η 2 motifs proposed by small molecule andmore » computational studies. Samples exposed to environmental seawater also display a feature consistent with a μ 2-oxo-bridged transition metal in the uranyl coordination sphere, suggesting in situ formation of a specific binding site or mineralization of uranium on the polymer surface. These unexpected findings challenge several long-held assumptions and have significant implications for development of polymer adsorbents with high selectivity.« less

Effect of steady crucible rotation on the segregation of impurities in vertical Bridgman growth of multi-crystalline silicon

NASA Astrophysics Data System (ADS)

Bellmann, M. P.; Meese, E. A.

2011-10-01

We have performed axisymmetric, transient simulations of the vertical Bridgman growth of multi-crystalline (mc) silicon to study the effect of the steady crucible rotation on the melt flow and impurity segregation. A solute transport model has been applied to predict the final segregation pattern of impurities in a circular ingot. Imposing rotation rates of 1-5 rpm on the system makes radial segregation much worse compared to the non-rotating case. Low rotation rates at 1-2 rpm increase radial segregation in the first half period of solidification, whereas at rotation rates above the effect is insignificantly small. Contrary behavior was observed for the second half period of solidification. Here radial segregation is increased at high rotation rates from 3 to 5 rpm with small impact at 1-2 rpm.

Profiling extractable and leachable inorganic impurities in ophthalmic drug containers by ICP-MS.

PubMed

Solomon, Paige; Nelson, Jenny

2018-03-01

In this study, we investigated the elemental impurities present in the plastic material of ophthalmic eye drop bottles using inductively coupled plasma-mass spectrometry (ICP-MS). Metallic contaminations, especially localized within the small cavity of the eye, can significantly perturb the ocular metallome. The concern is two-fold: first certain elements, for example heavy metals, can be toxic to humans at even trace levels, and second, these contaminations can have adverse reactions with other medicines or enzymatic processes in the eye. The implication of redox-active metals in cataract formation is one such biological consequence. The analysis demonstrated the effect of aggressive storage and transportation conditions on elemental extractable and leachable contamination, and posits that release of these elemental impurities can disrupt metallome equilibrium in the ocular compartment, leading to toxicity and disease.

Effects of Thickness of a Low-Temperature Buffer and Impurity Incorporation on the Characteristics of Nitrogen-polar GaN.

PubMed

Yang, Fann-Wei; Chen, Yu-Yu; Feng, Shih-Wei; Sun, Qian; Han, Jung

2016-12-01

In this study, effects of the thickness of a low temperature (LT) buffer and impurity incorporation on the characteristics of Nitrogen (N)-polar GaN are investigated. By using either a nitridation or thermal annealing step before the deposition of a LT buffer, three N-polar GaN samples with different thicknesses of LT buffer and different impurity incorporations are prepared. It is found that the sample with the thinnest LT buffer and a nitridation step proves to be the best in terms of a fewer impurity incorporations, strong PL intensity, fast mobility, small biaxial strain, and smooth surface. As the temperature increases at ~10 K, the apparent donor-acceptor-pair band is responsible for the decreasing integral intensity of the band-to-band emission peak. In addition, the thermal annealing of the sapphire substrates may cause more impurity incorporation around the HT-GaN/LT-GaN/sapphire interfacial regions, which in turn may result in a lower carrier mobility, larger biaxial strain, larger bandgap shift, and stronger yellow luminescence. By using a nitridation step, both a thinner LT buffer and less impurity incorporation are beneficial to obtaining a high quality N-polar GaN.

Neoclassical impurity transport in stellarator geometry

NASA Astrophysics Data System (ADS)

García-Regaña, J. M.; Beidler, C. D.; Kleiber, R.; Turkin, Y.; Maaßberg, H.; Helander, P.; Kauffmann, K.

2012-03-01

The appearance of a (neoclassical) inward radial electric field in stellarators is known to cause, under certain plasma conditions, the accumulation of impurities in the core, and sometimes the subsequent plasma radiative collapse. Quantitatively neoclassical theory has barely covered the impurity transport due to the conventional neglect of the assumed first order electrostatic potential and density, φ1 and n1 respectively, in the drift kinetic ordering. This practice, which ignores the fulfilment of the quasi-neutrality condition, carries intrinsically the assumption Z|e|φ1/kBT1, with Z the atomic number, |e| the unit charge, kB the Boltzmann constant and T the temperature. This inequality, valid for the bulk plasma, is violated by high Z impurities. In this work the δf PIC Monte Carlo code EUTERPE [1] together with the GSRAKE code [2] are used to obtain the first numerical output of neoclassical impurity dynamics retaining φ1 and n1 in the drift kinetic equation. The case of the LHD stellarator is considered.[4pt] [1] V. Kornilov et al, Nucl. Fusion 45 238, 2005.[0pt] [2] D. Beidler and W. D. D'haeseleer, Plasma Phys. Control. Fusion 37 463, 1995.

The reaction pathway of membrane-bound rat liver mitochondrial monoamine oxidase

PubMed Central

Houslay, Miles D.; Tipton, Keith F.

1973-01-01

1. A preparation of a partly purified mitochondrial outer-membrane fraction suitable for kinetic investigations of monoamine oxidase is described. 2. An apparatus suitable for varying the O2 concentration in a spectrophotometer cuvette is described. 3. The reaction catalysed by the membrane-bound enzyme is shown to proceed by a double-displacement (Ping Pong) mechanism, and a formal mechanism is proposed. 4. KCN, NaN3, benzyl cyanide and 4-cyanophenol are shown to be reversible inhibitors of the enzyme. 5. The non-linear reciprocal plot obtained with impure preparations of benzylamine, which is typical of high substrate inhibition, is shown to be due to aldehyde contamination of the substrate. PMID:4778271

Impurity-induced deep centers in Tl 6SI 4

DOE PAGES

Shi, Hongliang; Lin, Wenwen; Kanatzidis, Mercouri G.; ...

2017-04-13

Tl 6SI 4 is a promising material for room-temperature semiconductor radiation detection applications. The history of the development of semiconductor radiation detection materials has demonstrated that impurities strongly affect the carrier transport and that material purification is a critically important step in improving the carrier transport and thereby the detector performance. Here, we report combined experimental and theoretical studies of impurities in Tl 6SI 4. Impurity concentrations in Tl 6SI 4 were analyzed by glow discharge mass spectrometry. Purification of the raw material by multi-pass vertical narrow zone refining was found to be effective in reducing the concentrations of mostmore » impurities. Density functional theory calculations were also performed to study the trapping levels introduced by the main impurities detected in experiments. We show that, among dozens of detected impurities, most are either electrically inactive or shallow. In the purified Tl 6SI 4 sample, only Bi has a significant concentration (0.2 ppm wt) and introduces deep electron trapping levels in the band gap. Lastly, improvement of the purification processes is expected to further reduce the impurity concentrations and their impact on carrier transport in Tl 6SI 4, leading to improved detector performance.« less

19 CFR 158.13 - Allowance for moisture and impurities.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 2 2011-04-01 2011-04-01 false Allowance for moisture and impurities. 158.13... EXPORTED Damaged or Defective Merchandise § 158.13 Allowance for moisture and impurities. (a) Application... section 507, Tariff Act of 1930, as amended (19 U.S.C. 1507), for all detectable moisture and impurities...

19 CFR 158.13 - Allowance for moisture and impurities.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 19 Customs Duties 2 2014-04-01 2014-04-01 false Allowance for moisture and impurities. 158.13... EXPORTED Damaged or Defective Merchandise § 158.13 Allowance for moisture and impurities. (a) Application... section 507, Tariff Act of 1930, as amended (19 U.S.C. 1507), for all detectable moisture and impurities...

19 CFR 158.13 - Allowance for moisture and impurities.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 19 Customs Duties 2 2012-04-01 2012-04-01 false Allowance for moisture and impurities. 158.13... EXPORTED Damaged or Defective Merchandise § 158.13 Allowance for moisture and impurities. (a) Application... section 507, Tariff Act of 1930, as amended (19 U.S.C. 1507), for all detectable moisture and impurities...

19 CFR 158.13 - Allowance for moisture and impurities.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 2 2010-04-01 2010-04-01 false Allowance for moisture and impurities. 158.13... EXPORTED Damaged or Defective Merchandise § 158.13 Allowance for moisture and impurities. (a) Application... section 507, Tariff Act of 1930, as amended (19 U.S.C. 1507), for all detectable moisture and impurities...

19 CFR 158.13 - Allowance for moisture and impurities.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 19 Customs Duties 2 2013-04-01 2013-04-01 false Allowance for moisture and impurities. 158.13... EXPORTED Damaged or Defective Merchandise § 158.13 Allowance for moisture and impurities. (a) Application... section 507, Tariff Act of 1930, as amended (19 U.S.C. 1507), for all detectable moisture and impurities...

Effects of Impurities and Processing on Silicon Solar Cells, Phase 3

NASA Technical Reports Server (NTRS)

Hopkins, R. H.; Davis, J. R.; Blais, P. D.; Rohatgi, A.; Campbell, R. B.; Rai-Choudhury, P.; Stapleton, R. E.; Mollenkopf, H. C.; Mccormick, J. R.

1979-01-01

Results of the 14th quarterly report are presented for a program designed to assess the effects of impurities, thermochemical processes and any impurity process interactions on the performance of terrestrial silicon solar cells. The Phase 3 effort encompasses: (1) potential interactions between impurities and thermochemical processing of silicon; (2) impurity-cell performance relationships in n-base silicon; (3) effect of contaminants introduced during silicon production, refining or crystal growth on cell performance; (4) effects of nonuniform impurity distributions in large area silicon wafers; and (5) a preliminary study of the permanence of impurity effects in silicon solar cells.

Glycolic acid physical properties and impurities assessment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lambert, D. P.; Pickenheim, B. R.; Hay, M. S.

This document has been revised to add analytical data for fresh, 1 year old, and 4 year old glycolic acid as recommended in Revision 2 of this document. This was needed to understand the concentration of formaldehyde and methoxyacetic acid, impurities present in the glycolic acid used in Savannah River National Laboratory (SRNL) experiments. Based on this information, the concentration of these impurities did not change during storage. These impurities were in the glycolic acid used in the testing included in this report and in subsequent testing using DuPont (now called Chemours) supplied Technical Grade 70 wt% glycolic acid. However,more » these impurities were not reported in the first two versions of this report. The Defense Waste Processing Facility (DWPF) is planning to implement a nitric-glycolic acid flowsheets to increase attainment to meet closure commitment dates during Sludge Batch 9. In fiscal year 2009, SRNL was requested to determine the physical properties of formic and glycolic acid blends.« less

Disentangling overlapping high-field EPR spectra of organic radicals: Identification of light-induced polarons in the record fullerene-free solar cell blend PBDB-T:ITIC.

PubMed

Van Landeghem, Melissa; Maes, Wouter; Goovaerts, Etienne; Van Doorslaer, Sabine

2018-03-01

We present a combined high-field EPR and DFT study of light-induced radicals in the bulk heterojunction blend of PBDB-T:ITIC, currently one of the highest efficiency non-fullerene donor:acceptor combinations in organic photovoltaics. We demonstrate two different approaches for disentangling the strongly overlapping high-field EPR spectra of the positive and negative polarons after charge separation: (1) relaxation-filtered field-swept EPR based on the difference in T 1 spin-relaxation times and (2) field-swept EDNMR-induced EPR by exploiting the presence of 14 N hyperfine couplings in only one of the radical species, the small molecule acceptor radical. The approach is validated by light-induced EPR spectra on related blends and the spectral assignment is underpinned by DFT computations. The broader applicability of the spectral disentangling methods is discussed. Copyright © 2018 Elsevier Inc. All rights reserved.

Spin-state polarons as a precursor to ferromagnetism and metallicity in hole-doped LaCoO3

NASA Astrophysics Data System (ADS)

Podlesnyak, A.; Russina, M.; Pomjakushina, E.; Conder, K.; Khomskii, D.

2008-03-01

Lightly doped cobaltites La1-xSrxCoO3 exhibit magnetic properties at low temperatures, in strong contrast to the diamagnetic LaCoO3. We undertook an inelastic neutron scattering study with the goal to identify the energy spectrum and magnetic state of cobalt ions in the doped system with x=0.002. In distinguish to the parent compound, where no excitations have been found for T<30 K, an inelastic peak at δE ˜0.75 meV was observed in La0.998Sr0.002CoO3 at T=1.5 K. The intensity of this excitation is much higher than what is expected from an estimated concentration of doped holes. Furthermore, strong Zeeman splitting of the inelastic peak corresponds to an unusually high effective magnetic moment ˜15 μB. Neighboring low-spin (LS) Co^4+ and intermediate-spin Co^3+ ions can share an eg electron by swapping configuration. The t2g electrons, in their turn, couple ferromagnetically. Therefore, we propose that the holes introduced in the LS state of LaCoO3 are extended over the neighboring Co sites forming spin-state polarons and transforming the involved Co^3+ ions to the higher spin state. Grows of spin-state polarons with hole doping finally results in a metallic ferromagnetic state for x > 0.3.

Magnetic order and polaron formation in hole-doped LaMnO_3

NASA Astrophysics Data System (ADS)

Terashita, Hirotoshi; Neumeier, John J.; Mitchell, J. F.

2003-03-01

We report the magnetic properties of hole-doped La_1-xCa_xMnO3 (0 <= x <= 0.14). A ferromagnetic saturation moment M_sat develops linearly with Mn^4+ concentration. The slope of M_sat versus Mn^4+ concentration is 27 μ_B/(Mn-ion) per substututed Mn^4+, which is about 3 times larger in magnitude than that of electron-doped CaMnO3 [1]. This result suggests differences in the formation of magnetic polarons of the A-type antiferromagnet LaMnO3 versus that of the G-type antiferromagnet CaMnO_3. Supported by NSF Grant DMR9982834 and the USDOE under contract W-31-109-ENG-38. [1] J. J. Neumeier and J. L. Cohn, Phys. Rev. B 61, 14319 (2000).

Activating distillation with an infinitesimal amount of bound entanglement.

PubMed

Vollbrecht, Karl Gerd H; Wolf, Michael M

2002-06-17

We show that bipartite quantum states of any dimension, which do not have a positive partial transpose (NPPT), become 1-distillable when one adds an infinitesimal amount of bound entanglement. To this end we investigate the activation properties of a new class of symmetric bound entangled states of full rank. It is shown that in this set there exist universal activator states capable of activating the distillation of any NPPT state. The result shows that even a small amount of bound entanglement can be useful for quantum information purposes.

Thermodynamics of Polaronic States in Artificial Spin Ice

NASA Astrophysics Data System (ADS)

Farhan, Alan

Artificial spin ices represent a class of systems consisting of lithographically patterned nanomagnets arranged in two-dimensional geometries. They were initially introduced as a two-dimensional analogue to geometrically frustrated pyrochlore spin ice, and the most recent introduction of artificial spin ice systems with thermally activated moment fluctuations not only delivered the possibility to directly investigate geometrical frustration and emergent phenomena with real space imaging, but also paved the way to design and investigate new two-dimensional magnetic metamaterials, where material properties can be directly manipulated giving rise to properties that do not exist in nature. Here, taking advantage of cryogenic photoemission electron microscopy, and using the concept of emergent magnetic charges, we are able to directly visualize the creation and annihilation of screened emergent magnetic monopole defects in artificial spin ice. We observe that these polaronic states arise as intermediate states, separating an energetically excited out-of-equilibrium state and low-energy equilibrium configurations. They appear as a result of a local screening effect between emergent magnetic charge defects and their neighboring magnetic charges, thus forming a transient minimum, before the system approaches a global minimum with the least amount of emergent magnetic charge defects. This project is funded by the Swiss National Science Foundation.

Strong quantum scarring by local impurities

NASA Astrophysics Data System (ADS)

Luukko, Perttu J. J.; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J.; Räsänen, Esa

2016-11-01

We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications.

Strong quantum scarring by local impurities.

PubMed

Luukko, Perttu J J; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J; Räsänen, Esa

2016-11-28

We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications.

Local magnetizations in impure two-dimensional antiferromagnets

NASA Astrophysics Data System (ADS)

van Luijk, J. A.; Arts, A. F. M.; de Wijn, H. W.

1980-03-01

The local magnetizations near dilute substitutional impurities in the quadratic-layer antiferromagnet K2MnF4 are studied both experimentally and theoretically. The impurities considered are the nonmagnetic Zn and Mg, as well as Ni. The magnetizations are probed through the positions of the impurity-associated satellites in the nuclear magnetic resonance of the out-of-layer and in-layer 19F nuclei adjacent to the magnetic ions. It is discussed in which way the effects of lattice deformations can be eliminated in order to obtain the variations of the local magnetizations with temperature. The theoretical treatment is based on Green's-function techniques. The decoupling employed is within the local spin-deviation operators and accounts for correlation between nearest neighbors. It reduces the renormalized spin-wave Hamiltonian to an effective quadratic form, rendering decoupling of Green's functions unnecessary. The spectral distributions of the excitations are calculated including local modes. The theory is subsequently applied to the 13-site cluster consisting of the impurity and the first three shells of Mn around it. Good agreement is found. The magnetization is significantly modified in the first shell. The further shells are only weakly affected, however somewhat stronger than in comparable three-dimensional systems. For nonmagnetic impurities the thermal spin deviation in the first shell is about 13 larger than that of the host; in the Ni-doped system the additional deviations are within 1%. The zero-point deviation of the Ni is 0.11 units of spin, as compared to 0.17 in the host. A further experimental result is a uniform shift, increasing with concentration, of the sublattice magnetization at large distance from the impurity. It must be related to the finite density of states near the zone center in two-dimensional systems. Finally, some data are presented on the local susceptibilities.

19 CFR 151.46 - Allowance for detectable moisture and impurities.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 19 Customs Duties 2 2010-04-01 2010-04-01 false Allowance for detectable moisture and impurities... Petroleum and Petroleum Products § 151.46 Allowance for detectable moisture and impurities. An allowance for all detectable moisture and impurities present in or upon imported petroleum or petroleum products...

19 CFR 151.46 - Allowance for detectable moisture and impurities.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 19 Customs Duties 2 2013-04-01 2013-04-01 false Allowance for detectable moisture and impurities... Petroleum and Petroleum Products § 151.46 Allowance for detectable moisture and impurities. An allowance for all detectable moisture and impurities present in or upon imported petroleum or petroleum products...

19 CFR 151.46 - Allowance for detectable moisture and impurities.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 19 Customs Duties 2 2014-04-01 2014-04-01 false Allowance for detectable moisture and impurities... Petroleum and Petroleum Products § 151.46 Allowance for detectable moisture and impurities. An allowance for all detectable moisture and impurities present in or upon imported petroleum or petroleum products...

19 CFR 151.46 - Allowance for detectable moisture and impurities.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 19 Customs Duties 2 2012-04-01 2012-04-01 false Allowance for detectable moisture and impurities... Petroleum and Petroleum Products § 151.46 Allowance for detectable moisture and impurities. An allowance for all detectable moisture and impurities present in or upon imported petroleum or petroleum products...

19 CFR 151.46 - Allowance for detectable moisture and impurities.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 19 Customs Duties 2 2011-04-01 2011-04-01 false Allowance for detectable moisture and impurities... Petroleum and Petroleum Products § 151.46 Allowance for detectable moisture and impurities. An allowance for all detectable moisture and impurities present in or upon imported petroleum or petroleum products...

Macromolecule Crystal Quality Improvement in Microgravity: The Role of Impurities

NASA Technical Reports Server (NTRS)

Judge, Russell A.; Snell, Edward H.; Pusey, Marc L.; Sportiello, Michael G.; Todd, Paul; Bellamy, Henry; Borgstahl, Gloria E.; Pokros, Matt; Cassanto, John M.

2000-01-01

While macromolecule impurities may affect crystal size and morphology the over-riding question is; "How do macromolecule impurities effect crystal X-ray quality and diffraction resolution?" In the case of chicken egg white lysozyme, crystals can be grown in the presence of a number of impurities without affecting diffraction resolution. One impurity however, the lysozyme dimer, does negatively impact the X-ray crystal properties. Crystal quality improvement as a result of better partitioning of this impurity during crystallization in microgravity has been reported'. In our recent experimental work dimer partitioning was found to be not significantly different between the two environments. Mosaicity analysis of pure crystals showed a reduced mosaicity and increased signal to noise for the microgravity grown crystals. Dimer incorporation however, did greatly reduce the resolution limit in both ground and microgravity grown crystals. These results indicate that impurity effects in microgravity are complex and may rely on the conditions or techniques employed.

Structure and Orientation of T4 Lysozyme Bound to the Small Heat Shock Protein α-Crystallin

PubMed Central

Claxton, Derek P.; Zou, Ping; Mchaourab, Hassane S.

2008-01-01

Summary We have determined the structural changes that accompany the formation of a stable complex between a destabilized mutant of T4 lysozyme (T4L) and the small heat-shock protein α-crystallin. Using pairs of fluorescence or spin label probes to fingerprint the T4L tertiary fold, we demonstrate that binding disrupts tertiary packing in the two domains as well as across the active site cleft. Furthermore, increased distances between i and i+4 residues of helices support a model in which the bound structure is not native-like but significantly unfolded. In the confines of the oligomer, T4L has a preferential orientation with residues in the more hydrophobic C-terminal domain sequestered in a buried environment while residues in the N-terminal domain are exposed to the aqueous solvent. Furthermore, EPR spectral lineshapes of sites in the N-terminal domain are narrower than in the folded, unbound T4L reflecting an unstructured backbone and an asymmetric pattern of contacts between T4L and α-crystallin. The net orientation is not affected by the location of the destabilizing mutation consistent with the notion that binding is not triggered by recognition of localized unfolding. Together, the structural and thermodynamic data indicate that the stably bound conformation of T4L is unfolded and support a model in which the two-modes of substrate binding originate from two discrete binding sites on the chaperone. PMID:18062989

First-Principles Study of Impurities in TlBr

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Mao-Hua

2012-01-01

TlBr is a promising semiconductor material for room-temperature radiation detection. Material purification has been the driver for the recent improvement in the TlBr detector performance, mainly reflected by the significant increase in the carrier mobility-lifetime product. This suggests that impurities have significant impact on the carrier transport in TlBr. In this paper, first-principles calculations are used to study the properties of a number of commonly observed impurities in TlBr. The impurity-induced gap states are presented and their effects on the carrier trapping are discussed.

First-principles study of impurities in TlBr

NASA Astrophysics Data System (ADS)

Du, Mao-Hua

2012-04-01

TlBr is a promising semiconductor material for room-temperature radiation detection. Material purification has been the driver for the recent improvement in the TlBr detector performance, mainly reflected by the significant increase in the carrier mobility-lifetime product. This suggests that impurities have significant impact on the carrier transport in TlBr. In this paper, first-principles calculations are used to study the properties of a number of commonly observed impurities in TlBr. The impurity-induced gap states are presented and their effects on the carrier trapping are discussed.

Innovative sludge pretreatment technology for impurity separation using micromesh.

PubMed

Mei, Xiaojie; Han, Xiaomeng; Zang, Lili; Wu, Zhichao

2018-05-23

In order to reduce the impacts on sludge treatment facilities caused by impurities such as fibers, hairs, plastic debris, and coarse sand, an innovative primary sludge pretreatment technology, sludge impurity separator (SIS), was proposed in this study. Non-woven micromesh with pore size of 0.40 mm was used to remove the impurities from primary sludge. Results of lab-scale tests showed that impurity concentration, aeration intensity, and channel gap were the key operation parameters, of which the optimized values were below 25 g/L, 0.8 m 3 /(m 2  min), and 2.5 cm, respectively. In the full-scale SIS with treatment capacity of 300 m 3 /day, over 88% of impurities could be removed from influent and the cleaning cycle of micromesh was more than 16 days. Economic analysis revealed that the average energy consumption was 1.06 kWh/m 3 treated sludge and operation cost was 0.6 yuan/m 3 treated sludge.

Polaronic Charge Carrier-Lattice Interactions in Lead Halide Perovskites.

PubMed

Wolf, Christoph; Cho, Himchan; Kim, Young-Hoon; Lee, Tae-Woo

2017-10-09

Almost ten years after the renaissance of the popular perovskite-type semiconductors based on lead salts with the general formula AMX 3 (A=organic or inorganic cation; M=divalent metal; X=halide), many facets of photophysics continue to puzzle researchers. In this Minireview, light is shed on the low mobilities of charge carriers in lead halide perovskites with special focus on the lattice properties at non-zero temperature. The polar and soft lattice leads to pronounced electron-phonon coupling, limiting carrier mobility and retarding recombination. We propose that the proper picture of excited charge carriers at temperature ranges that are relevant for device operations is that of a polaron, with Fröhlich coupling constants between 1<α<3. Under the aspect of light-emitting diode application, APbX 3 perovskite show moderate second order (bimolecular) recombination rates and high third-order (Auger) rate constants. It has become apparent that this is a direct consequence of the anisotropic polar A-site cation in organic-inorganic hybrid perovskites and might be alleviated by replacing the organic moiety with an isotropic cation. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Strong quantum scarring by local impurities

PubMed Central

Luukko, Perttu J. J.; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J.; Räsänen, Esa

2016-01-01

We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications. PMID:27892510

Fast Holes, Slow Electrons, and Medium Control of Polaron Size and Mobility in the DA Polymer F8BT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bird, Matthew J.; Bakalis, Jin; Asaoka, Sadayuki

For this research, the nature of electron and hole polarons on poly(9,9-di-n-hexylfluorenyl-2,7-diyl) (pF) and a copolymer poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3]thiadiazol-4,8-diyl)] (F8BT) has been studied by chemical doping, pulse radiolysis, charge modulation spectroscopy, quantum chemical calculations, and microwave conductivity. While pF exhibits very similar behavior in all respects for the electron and the hole, this paper explores the hypothesis that the donor acceptor (push–pull) nature of F8BT will tend to localize charges. Optical spectra and quantum chemical calculations point to an electron localized on the thiadiazole unit in polar liquids but becoming more delocalized as the solvent polarity decreases. Indeed, in the nonpolar solventmore » benzene, the electron mobility is only 2.7 times lower than that of the hole, which conversely is shown to be delocalized in all environments and has a similar mobility to polarons on the homopolymer polyfluorene. Lastly, advantageous modifications to the optoelectronic properties of conjugated polymers that come about by using alternating donor acceptor repeat units have thus been shown to not significantly hinder charge transport despite the corrugated energy landscape along the backbone.« less

Fast Holes, Slow Electrons, and Medium Control of Polaron Size and Mobility in the DA Polymer F8BT

DOE PAGES

Bird, Matthew J.; Bakalis, Jin; Asaoka, Sadayuki; ...

2017-06-28

For this research, the nature of electron and hole polarons on poly(9,9-di-n-hexylfluorenyl-2,7-diyl) (pF) and a copolymer poly[(9,9-di-n-octylfluorenyl-2,7-diyl)-alt-(benzo[2,1,3]thiadiazol-4,8-diyl)] (F8BT) has been studied by chemical doping, pulse radiolysis, charge modulation spectroscopy, quantum chemical calculations, and microwave conductivity. While pF exhibits very similar behavior in all respects for the electron and the hole, this paper explores the hypothesis that the donor acceptor (push–pull) nature of F8BT will tend to localize charges. Optical spectra and quantum chemical calculations point to an electron localized on the thiadiazole unit in polar liquids but becoming more delocalized as the solvent polarity decreases. Indeed, in the nonpolar solventmore » benzene, the electron mobility is only 2.7 times lower than that of the hole, which conversely is shown to be delocalized in all environments and has a similar mobility to polarons on the homopolymer polyfluorene. Lastly, advantageous modifications to the optoelectronic properties of conjugated polymers that come about by using alternating donor acceptor repeat units have thus been shown to not significantly hinder charge transport despite the corrugated energy landscape along the backbone.« less

Impurity-induced tuning of quantum-well States in spin-dependent resonant tunneling.

PubMed

Kalitsov, Alan; Coho, A; Kioussis, Nicholas; Vedyayev, Anatoly; Chshiev, M; Granovsky, A

2004-07-23

We report exact model calculations of the spin-dependent tunneling in double magnetic tunnel junctions in the presence of impurities in the well. We show that the impurity can tune selectively the spin channels giving rise to a wide variety of interesting and novel transport phenomena. The tunneling magnetoresistance, the spin polarization, and the local current can be dramatically enhanced or suppressed by impurities. The underlying mechanism is the impurity-induced shift of the quantum well states (QWSs), which depends on the impurity potential, impurity position, and the symmetry of the QWS. Copyright 2004 The American Physical Society

Continuous-time quantum Monte Carlo impurity solvers

NASA Astrophysics Data System (ADS)

Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

2011-04-01

Continuous-time quantum Monte Carlo impurity solvers are algorithms that sample the partition function of an impurity model using diagrammatic Monte Carlo techniques. The present paper describes codes that implement the interaction expansion algorithm originally developed by Rubtsov, Savkin, and Lichtenstein, as well as the hybridization expansion method developed by Werner, Millis, Troyer, et al. These impurity solvers are part of the ALPS-DMFT application package and are accompanied by an implementation of dynamical mean-field self-consistency equations for (single orbital single site) dynamical mean-field problems with arbitrary densities of states. Program summaryProgram title: dmft Catalogue identifier: AEIL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: ALPS LIBRARY LICENSE version 1.1 No. of lines in distributed program, including test data, etc.: 899 806 No. of bytes in distributed program, including test data, etc.: 32 153 916 Distribution format: tar.gz Programming language: C++ Operating system: The ALPS libraries have been tested on the following platforms and compilers: Linux with GNU Compiler Collection (g++ version 3.1 and higher), and Intel C++ Compiler (icc version 7.0 and higher) MacOS X with GNU Compiler (g++ Apple-version 3.1, 3.3 and 4.0) IBM AIX with Visual Age C++ (xlC version 6.0) and GNU (g++ version 3.1 and higher) compilers Compaq Tru64 UNIX with Compq C++ Compiler (cxx) SGI IRIX with MIPSpro C++ Compiler (CC) HP-UX with HP C++ Compiler (aCC) Windows with Cygwin or coLinux platforms and GNU Compiler Collection (g++ version 3.1 and higher) RAM: 10 MB-1 GB Classification: 7.3 External routines: ALPS [1], BLAS/LAPACK, HDF5 Nature of problem: (See [2].) Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as

Theoretical Study of Radiation from a Broad Range of Impurity Ions for Magnetic Fusion Diagnostics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Safronova, Alla

Spectroscopy of radiation emitted by impurities plays an important role in the study of magnetically confined fusion plasmas. The measurements of these impurities are crucial for the control of the general machine conditions, for the monitoring of the impurity levels, and for the detection of various possible fault conditions. Low-Z impurities, typically present in concentrations of 1%, are lithium, beryllium, boron, carbon, and oxygen. Some of the common medium-Z impurities are metals such as iron, nickel, and copper, and high-Z impurities, such as tungsten, are present in smaller concentrations of 0.1% or less. Despite the relatively small concentration numbers, themore » aforementioned impurities might make a substantial contribution to radiated power, and also influence both plasma conditions and instruments. A detailed theoretical study of line radiation from impurities that covers a very broad spectral range from less than 1 Å to more than 1000 Å has been accomplished and the results were applied to the LLNL Electron Beam Ion Trap (EBIT) and the Sustained Spheromak Physics Experiment (SSPX) and to the National Spherical Torus Experiment (NSTX) at Princeton. Though low- and medium-Z impurities were also studied, the main emphasis was made on the comprehensive theoretical study of radiation from tungsten using different state-of-the-art atomic structure codes such as Relativistic Many-Body Perturbation Theory (RMBPT). The important component of this research was a comparison of the results from the RMBPT code with other codes such as the Multiconfigurational Hartree–Fock developed by Cowan (COWAN code) and the Multiconfiguration Relativistic Hebrew University Lawrence Atomic Code (HULLAC code), and estimation of accuracy of calculations. We also have studied dielectronic recombination, an important recombination process for fusion plasma, for variety of highly and low charged tungsten ions using COWAN and HULLAC codes. Accurate DR rate coefficients are

[Impurity removal technology of Tongan injection in liquid preparation process].

PubMed

Yang, Xu-fang; Wang, Xiu-hai; Bai, Wei-rong; Kang, Xiao-dong; Liu, Jun-chao; Wu, Yun; Xiao, Wei

2015-08-01

In order to effectively remove the invalid impurities in Tongan injection, optimize the optimal parameters of the impurity removal technology of liquid mixing process, in this paper, taking Tongan injection as the research object, with the contents of celandine alkali, and sinomenine, solids reduction efficiency, and related substances inspection as the evaluation indexes, the removal of impurities and related substances by the combined process of refrigeration, coction and activated carbon adsorption were investigated, the feasibility of the impurity removal method was definited and the process parameters were optimized. The optimized process parameters were as follows: refrigerated for 36 h, boiled for 15 min, activated carbon dosage of 0.3%, temperature 100 degrees C, adsorption time 10 min. It can effectively remove the tannin, and other impurities, thus ensure the quality and safety of products.

Deep Impurity States in Gallium Arsenide.

DTIC Science & Technology

1981-10-01

that the wave functions of the so-called slal- is a result of a delicate cancellation process in low impurities can be thought of as a product of an...approximation we can still form- along these lines has been performed for a transi- ally write the impurity wave function as a product tion from the two...be formally written as a known Lucovsky formula. 20 Had we assumed, as product of two terms, one representing the nodal did Lucovsky, that the

Standard Deviation for Small Samples

ERIC Educational Resources Information Center

Joarder, Anwar H.; Latif, Raja M.

2006-01-01

Neater representations for variance are given for small sample sizes, especially for 3 and 4. With these representations, variance can be calculated without a calculator if sample sizes are small and observations are integers, and an upper bound for the standard deviation is immediate. Accessible proofs of lower and upper bounds are presented for…

Hydroxyl Impurities Enhance Radiative Transfer in the Upper Mantle

NASA Astrophysics Data System (ADS)

Hofmeister, A. M.

2002-12-01

Modelling radiative heat transfer is essential to geodynamics because the increase of the diffusive radiative thermal conductivity (krdf) with temperature promotes stability through feedback (Dubuffet et al., 2002, Nonlinear Proc. Geophys., 9: 1-13). Measuring krdf is virtually impossible, and therefore krdf is calculated from spectroscopic measurements. Previous efforts show that Fe2+ impurities in olivine engender radiative transfer when luminous emissions of "hot" grains are absorbed by slightly cooler nearest-neighbor grains. Hydroxyl impurities provide a similar mechanism of emission/absorption. Hydroxyl is important to radiative transfer because (1) OH absorptions are located in the transparent gap between the lattice modes and the Fe2+ transitions (2) small amounts of OH produce intense absorptions, (3) the specific frequencies enable transfer at lower temperatures than is possible with Fe transitions, i.e. even in the cold interiors of slabs, and (4) OH is preferentially located in mineral phases such as garnet and wadsleyite, whereas Fe contents are distributed more or less uniformly. The effect of changing OH concentration on krdf is explored using forsteritic olivine to represent mantle material. Polarized (absorption and reflection) spectroscopic measurements from 77 to 623 K show that the changes in frequency, width, and intensity of the OH bands are small, and that peak area is constant. This allows the effect of OH to be treated independently of temperature. However, OH content and grain size (d) cannot be separated, because the strength of the emissions within a self-emitting medium depends on d. For d = 3 mm, concentrations below 200 H/10{6) Si atoms contribute negligibly to radiative transfer. With low OH contents krdf increases, whereas above ca 1000 H /106 Si, krdf is inverse with concentration. The maxima for krdf depends on d and OH content. Kimberlite samples suggest that the upper mantle has evolved to towards conditions which maximize krdf

Measurements of impurity concentrations and transport in the Lithium Tokamak Experiment

NASA Astrophysics Data System (ADS)

Boyle, D. P.; Bell, R. E.; Kaita, R.; Lucia, M.; Schmitt, J. C.; Scotti, F.; Kubota, S.; Hansen, C.; Biewer, T. M.; Gray, T. K.

2016-10-01

The Lithium Tokamak Experiment (LTX) is a modest-sized spherical tokamak with all-metal plasma facing components (PFCs), uniquely capable of operating with large area solid and/or liquid lithium coatings essentially surrounding the entire plasma. This work presents measurements of core plasma impurity concentrations and transport in LTX. In discharges with solid Li coatings, volume averaged impurity concentrations were low but non-negligible, with 2 - 4 % Li, 0.6 - 2 % C, 0.4 - 0.7 % O, and Zeff < 1.2 . Transport was assessed using the TRANSP, NCLASS, and MIST codes. Collisions with the main H ions dominated the neoclassical impurity transport, and neoclassical transport coefficients calculated with NCLASS were similar across all impurity species and differed no more than a factor of two. However, time-independent simulations with MIST indicated that neoclassical theory did not fully capture the impurity transport and anomalous transport likely played a significant role in determining impurity profiles. Progress on additional analysis, including time-dependent impurity transport simulations and impurity measurements with liquid lithium coatings, and plans for diagnostic upgrades and future experiments in LTX- β will also be presented. This work supported by US DOE contracts DE-AC02-09CH11466 and DE-AC05-00OR22725.

Identification and control of unspecified impurity in trimetazidine dihydrochloride tablet formulation

NASA Astrophysics Data System (ADS)

Jefri; Puspitasari, A. D.; Talpaneni, J. S. R.; Tjandrawinata, R. R.

2018-04-01

Trimetazidine dihydrochloride is an anti-ischemic metabolic agent which is used as drug for angina pectoris treatment. The drug substance monograph is available in European Pharmacopoeia and British Pharmacopoeia, while the drug product monograph is not available in any of the pharmacopoeias. During development of trimetazidine dihydrochloride tablet formulation, we found increase of an unspecified impurity during preliminary stability study. The unspecified impurity was identified by high performance liquid chromatography coupled with mass spectrometry (LC-MS) and the molecular weight obtained was matching with the molecular weight of N-formyl trimetazidine (m/z 295). Further experiments were performed to confirm the suspected result by injecting the impurity standard and spiking formic acid into the drug substance. The retention time of N-formyl trimetazidine was similar to the unspecified impurity in drug product. Even spiking of formic acid into drug substance showed that the suspected impurity increased with increasing concentration of formic acid. The proposed mechanism of impurity formation is via amidation of piperazine moiety of trimetazidine by formic acid which present as residual solvent in tablet binder used in the formulation. Subsequently, the impurity in our product was controlled by choosing the primary packaging which could minimize the formation of impurity.

Transport Simulations of DIII-D Discharges with Impurity Injection

NASA Astrophysics Data System (ADS)

Mandrekas, J.; Stacey, W. M.; Murakami, M.

2001-10-01

Several recent DIII-D discharges with external impurity injection into L-mode plasmas are analyzed with a coupled main plasma and multi-charge state 1frac 12-D impurity transport code. These discharges exhibit various degrees of confinement improvement, which has been attributed to the synergistic effects of impurity induced enhancement of the E×B shearing rate and reduction of the drift wave turbulence growth rate (M. Murakami, et. al., Nucl. Fusion 41) (2001) 317.. Impurity transport is described by empirical and neoclassical transport models. Both the standard neoclassical theory as well as an enhanced theory which takes into account the effects of external momentum input and radial momentum transport (W.M. Stacey, Phys. Plasmas 8) (2001) 158. have been considered.

Simultaneous profile measurements of medium- and high-Z impurity concentrations (nZ/ne) , Te , ΔZeff and n e2Zeff in MCF plasmas from multi-energy x-rays

NASA Astrophysics Data System (ADS)

Maddox, Jacob; Delgado-Aparicio, Luis; Pablant, Novimir; Rutman, Max; Hill, Ken; Bitter, Manfred; Reinke, Matthew; Rice, John

2016-10-01

Novel energy resolved measurements of x-ray emissions were used to characterize impurity concentrations, electron temperature, and ΔZeff in a variety of Alcator C-Mod plasmas. A PILATUS2 detector programmed in a multi-energy configuration and used in a pinhole camera geometry provides the capability to function similar to a pulse height analyzer (PHA) but with full plasma profile views and sufficient spatial ( 1 cm), energy ( .5 keV), and temporal ( 10 ms) resolution. Each of the PILATUS2's 100k (487x195) pixels can be set to an energy threshold, which sorts x-ray emissions into energy bins by counting only photons with energy above the threshold energy. By setting every 13th pixel row to the same energy bin and the 12 interjacent pixel rows to different energy bins on the PILATUS2 detector gives 38 poloidal sightlines (487 rows/13 energy bins). The number of photons detected in each energy bin depends on (nZ/ne) , Te, and ne2Zeff, so that these plasma parameters can be extracted by fitting the data to an emission model, which includes free-free, free-bound, and bound-bound emissions from a De/H background plasma with perturbing medium and high-Z impurities, like intrinsic Mo, Fe, and Cu or injected W. Also, radial electron temperature profiles were measured during LHRF and ICRF and compared to Thomson scattering and ECE.

Bounded Linear Stability Analysis - A Time Delay Margin Estimation Approach for Adaptive Control

NASA Technical Reports Server (NTRS)

Nguyen, Nhan T.; Ishihara, Abraham K.; Krishnakumar, Kalmanje Srinlvas; Bakhtiari-Nejad, Maryam

2009-01-01

This paper presents a method for estimating time delay margin for model-reference adaptive control of systems with almost linear structured uncertainty. The bounded linear stability analysis method seeks to represent the conventional model-reference adaptive law by a locally bounded linear approximation within a small time window using the comparison lemma. The locally bounded linear approximation of the combined adaptive system is cast in a form of an input-time-delay differential equation over a small time window. The time delay margin of this system represents a local stability measure and is computed analytically by a matrix measure method, which provides a simple analytical technique for estimating an upper bound of time delay margin. Based on simulation results for a scalar model-reference adaptive control system, both the bounded linear stability method and the matrix measure method are seen to provide a reasonably accurate and yet not too conservative time delay margin estimation.

Electronic transport in pure and doped UO2

NASA Astrophysics Data System (ADS)

Massih, A. R.

2017-12-01

The thermoelectric properties of pure and doped UO2, namely the thermal and electrical conductivities and the thermopower, are assessed. We adopt the small polaron theory of the Mott type insulators, wherein the charge carriers, the electron and hole on the U3+ and U5+ ions, are treated as small polarons. For the thermal conductivity, the small polaron theory is applicable at temperatures above 1500 K. A review of the experimental data on the temperature dependence of the aforementioned transport properties is made. The data include UO2 with dopants such as Cr2O3, Gd2O3, Y2O3 and Nb2O5. We compare the applications of the theory with the data. Two limiting regimes, adiabatic and nonadiabatic, with the ensuing expressions for the conductivities and the thermoelectric power are considered. We discuss both the merits and shortcomings of the putative small polaron model and the simplification thereof as applied to pure and doped uranium dioxide.

Harmful situations, impure people: an attribution asymmetry across moral domains.

PubMed

Chakroff, Alek; Young, Liane

2015-03-01

People make inferences about the actions of others, assessing whether an act is best explained by person-based versus situation-based accounts. Here we examine people's explanations for norm violations in different domains: harmful acts (e.g., assault) and impure acts (e.g., incest). Across four studies, we find evidence for an attribution asymmetry: people endorse more person-based attributions for impure versus harmful acts. This attribution asymmetry is partly explained by the abnormality of impure versus harmful acts, but not by differences in the moral wrongness or the statistical frequency of these acts. Finally, this asymmetry persists even when the situational factors that lead an agent to act impurely are stipulated. These results suggest that, relative to harmful acts, impure acts are linked to person-based attributions. Copyright © 2014 Elsevier B.V. All rights reserved.

Effect of impurities and post-experimental purification in SAD phasing with serial femtosecond crystallography data.

PubMed

Zhang, Tao; Gu, Yuanxin; Fan, Haifu

2016-06-01

In serial crystallography (SX) with either an X-ray free-electron laser (XFEL) or synchrotron radiation as the light source, huge numbers of micrometre-sized crystals are used in diffraction data collection. For a SAD experiment using a derivative with introduced heavy atoms, it is difficult to completely exclude crystals of the native protein from the sample. In this paper, simulations were performed to study how the inclusion of native crystals in the derivative sample could affect the result of SAD phasing and how the post-experimental purification proposed by Zhang et al. [(2015), Acta Cryst. D71, 2513-2518] could be used to remove the impurities. A gadolinium derivative of lysozyme and the corresponding native protein were used in the test. Serial femtosecond crystallography (SFX) diffraction snapshots were generated by CrystFEL. SHELXC/D, Phaser, DM, ARP/wARP and REFMAC were used for automatic structure solution. It is shown that a small amount of impurities (snapshots from native crystals) in the set of derivative snapshots can strongly affect the SAD phasing results. On the other hand, post-experimental purification can efficiently remove the impurities, leading to results similar to those from a pure sample.

Acetylated Lysozyme as Impurity in Lysozyme Crystals: Constant Distribution Coefficient

NASA Technical Reports Server (NTRS)

Thomas, B. R.; Chernov, A. A.

2000-01-01

Hen egg white lysozyme (HEWL) was acetylated to modify molecular charge keeping the molecular size and weight nearly constant. Two derivatives, A and B, more and less acetylated, respectively, were obtained, separated, purified and added to the solution from which crystals of tetragonal HEWL crystals were grown. Amounts of the A or B impurities added were 0.76, 0.38 and 0.1 milligram per millimeter while HEWL concentration were 20, 30 and 40 milligram per milliliter. The crystals grown in 18 experiments for each impurity were dissolved and quantities of A or B additives in these crystals were analyzed by cation exchange high performance liquid chromatography. All the data for each set of 18 samples with the different impurity and regular HEWL concentrations is well described by one distribution coefficient K = 2.15 plus or minus 0.13 for A and K = 3.42 plus or minus 0.25 for B. The observed independence of the distribution coefficient on both the impurity concentration and supersaturation is explained by the dilution model described in this paper. It shows that impurity adsorption and incorporation rate is proportional to the impurity concentration and that the growth rate is proportional to the crystallizing protein in solution. With the kinetic coefficient for crystallization, beta = 5.10(exp -7) centimeters per second, the frequency at which an impurity molecule near the growing interface irreversibly joins a molecular site on the crystal was found to be 3 1 per second, much higher than the average frequency for crystal molecules. For best quality protein crystals it is better to have low microheterogeneous protein impurity concentration and high supers aturation.

Ensemble-based characterization of unbound and bound states on protein energy landscape

PubMed Central

Ruvinsky, Anatoly M; Kirys, Tatsiana; Tuzikov, Alexander V; Vakser, Ilya A

2013-01-01

Physicochemical description of numerous cell processes is fundamentally based on the energy landscapes of protein molecules involved. Although the whole energy landscape is difficult to reconstruct, increased attention to particular targets has provided enough structures for mapping functionally important subspaces associated with the unbound and bound protein structures. The subspace mapping produces a discrete representation of the landscape, further called energy spectrum. We compiled and characterized ensembles of bound and unbound conformations of six small proteins and explored their spectra in implicit solvent. First, the analysis of the unbound-to-bound changes points to conformational selection as the binding mechanism for four proteins. Second, results show that bound and unbound spectra often significantly overlap. Moreover, the larger the overlap the smaller the root mean square deviation (RMSD) between the bound and unbound conformational ensembles. Third, the center of the unbound spectrum has a higher energy than the center of the corresponding bound spectrum of the dimeric and multimeric states for most of the proteins. This suggests that the unbound states often have larger entropy than the bound states. Fourth, the exhaustively long minimization, making small intrarotamer adjustments (all-atom RMSD ≤ 0.7 Å), dramatically reduces the distance between the centers of the bound and unbound spectra as well as the spectra extent. It condenses unbound and bound energy levels into a thin layer at the bottom of the energy landscape with the energy spacing that varies between 0.8–4.6 and 3.5–10.5 kcal/mol for the unbound and bound states correspondingly. Finally, the analysis of protein energy fluctuations showed that protein vibrations itself can excite the interstate transitions, including the unbound-to-bound ones. PMID:23526684

Possible Demonstration of a Polaronic Bose-Einstein(-Mott) Condensate in UO 2(+x) by Ultrafast THz Spectroscopy and Microwave Dissipation

DOE PAGES

Conradson, Steven D.; Gilbertson, Steven M.; Daifuku, Stephanie L.; ...

2015-10-16

Bose-Einstein condensates (BECs) composed of polarons would be an advance because they would combine coherently charge, spin, and a crystal lattice. Following our earlier report of unique structural and spectroscopic properties, we now identify potentially definitive evidence for polaronic BECs in photo- and chemically doped UO 2(+x) on the basis of exceptional coherence in the ultrafast time dependent terahertz absorption and microwave spectroscopy results that show collective behavior including dissipation patterns whose precedents are condensate vortex and defect disorder and condensate excitations. Furthermore, that some of these signatures of coherence in an atom-based system extend to ambient temperature suggests amore » novel mechanism that could be a synchronized, dynamical, disproportionation excitation, possibly via the solid state analog of a Feshbach resonance that promotes the coherence. Such a mechanism would demonstrate that the use of ultra-low temperatures to establish the BEC energy distribution is a convenience rather than a necessity, with the actual requirement for the particles being in the same state that is not necessarily the ground state attainable by other means. Interestingly, a macroscopic quantum object created by chemical doping that can persist to ambient temperature and resides in a bulk solid would be revolutionary in a number of scientific and technological fields.« less

Possible Demonstration of a Polaronic Bose-Einstein(-Mott) Condensate in UO 2(+x) by Ultrafast THz Spectroscopy and Microwave Dissipation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conradson, Steven D.; Gilbertson, Steven M.; Daifuku, Stephanie L.

Bose-Einstein condensates (BECs) composed of polarons would be an advance because they would combine coherently charge, spin, and a crystal lattice. Following our earlier report of unique structural and spectroscopic properties, we now identify potentially definitive evidence for polaronic BECs in photo- and chemically doped UO 2(+x) on the basis of exceptional coherence in the ultrafast time dependent terahertz absorption and microwave spectroscopy results that show collective behavior including dissipation patterns whose precedents are condensate vortex and defect disorder and condensate excitations. Furthermore, that some of these signatures of coherence in an atom-based system extend to ambient temperature suggests amore » novel mechanism that could be a synchronized, dynamical, disproportionation excitation, possibly via the solid state analog of a Feshbach resonance that promotes the coherence. Such a mechanism would demonstrate that the use of ultra-low temperatures to establish the BEC energy distribution is a convenience rather than a necessity, with the actual requirement for the particles being in the same state that is not necessarily the ground state attainable by other means. Interestingly, a macroscopic quantum object created by chemical doping that can persist to ambient temperature and resides in a bulk solid would be revolutionary in a number of scientific and technological fields.« less

Viscosity bound versus the universal relaxation bound

NASA Astrophysics Data System (ADS)

Hod, Shahar

2017-10-01

For gauge theories with an Einstein gravity dual, the AdS/CFT correspondence predicts a universal value for the ratio of the shear viscosity to the entropy density, η / s = 1 / 4 π. The holographic calculations have motivated the formulation of the celebrated KSS conjecture, according to which all fluids conform to the lower bound η / s ≥ 1 / 4 π. The bound on η / s may be regarded as a lower bound on the relaxation properties of perturbed fluids and it has been the focus of much recent attention. In particular, it was argued that for a class of field theories with Gauss-Bonnet gravity dual, the shear viscosity to entropy density ratio, η / s, could violate the conjectured KSS bound. In the present paper we argue that the proposed violations of the KSS bound are strongly constrained by Bekenstein's generalized second law (GSL) of thermodynamics. In particular, it is shown that physical consistency of the Gauss-Bonnet theory with the GSL requires its coupling constant to be bounded by λGB ≲ 0 . 063. We further argue that the genuine physical bound on the relaxation properties of physically consistent fluids is ℑω(k > 2 πT) > πT, where ω and k are respectively the proper frequency and the wavenumber of a perturbation mode in the fluid.

Extraction process for removing metallic impurities from alkalide metals

DOEpatents

Royer, L.T.

1987-03-20

A development is described for removing metallic impurities from alkali metals by employing an extraction process wherein the metallic impurities are extracted from a molten alkali metal into molten lithium metal due to the immiscibility of the alkali metals in lithium and the miscibility of the metallic contaminants or impurities in the lithium. The purified alkali metal may be readily separated from the contaminant-containing lithium metal by simple decanting due to the differences in densities and melting temperatures of the alkali metals as compared to lithium.

Structural elucidation of potential impurities in Azilsartan bulk drug by HPLC.

PubMed

Zhou, Wentao; Zhou, Yuxia; Sun, Lili; Zou, Qiaogen; Wei, Ping; Ouyang, Pingkai

2014-01-01

During the synthesis of Azilsartan (AZS), it was speculated that 15 potential impurities would arise. This study investigated the possible mechanism for the formation of 14 of them, and their structures were characterized and confirmed by IR, NMR, and MS techniques. In addition, an efficient chromatographic method was developed to separate and quantify these impurities, using an Inertsil ODS-3 column (250 x 4.6 mm, 5 pm) in gradient mode with a mixture of acetonitrile and the potassium dihydrogen orthophosphate buffer (10 mM, pH adjusted to 3.0 with phosphoric acid). The HPLC method was validated for specificity, precision, accuracy, and sensitivity. LOQ of impurities were in the range of 1.04-2.20 ng. Correlation coefficient values of linearity were >0.9996 for AZS and its impurities. The mean recoveries of all impurities in AZS were between 93.0 and 109.7%. Thus, the validated HPLC method is suitable for the separation and quantification of all potential impurities in AZS.

Evidence for a bound on the lifetime of de Sitter space

NASA Astrophysics Data System (ADS)

Freivogel, Ben; Lippert, Matthew

2008-12-01

Recent work has suggested a surprising new upper bound on the lifetime of de Sitter vacua in string theory. The bound is parametrically longer than the Hubble time but parametrically shorter than the recurrence time. We investigate whether the bound is satisfied in a particular class of de Sitter solutions, the KKLT vacua. Despite the freedom to make the supersymmetry breaking scale exponentially small, which naively would lead to extremely stable vacua, we find that the lifetime is always less than about exp(1022) Hubble times, in agreement with the proposed bound. This result, however, is contingent on several estimates and assumptions; in particular, we rely on a conjectural upper bound on the Euler number of the Calabi-Yau fourfolds used in KKLT compactifications.

Influence of impurities on the high temperature conductivity of SrTiO3

NASA Astrophysics Data System (ADS)

Bowes, Preston C.; Baker, Jonathon N.; Harris, Joshua S.; Behrhorst, Brian D.; Irving, Douglas L.

2018-01-01

In studies of high temperature electrical conductivity (HiTEC) of dielectrics, the impurity in the highest concentration is assumed to form a single defect that controls HiTEC. However, carrier concentrations are typically at or below the level of background impurities, and all impurities may complex with native defects. Canonical defect models ignore complex formation and lump defects from multiple impurities into a single effective defect to reduce the number of associated reactions. To evaluate the importance of background impurities and defect complexes on HiTEC, a grand canonical defect model was developed with input from density functional theory calculations using hybrid exchange correlation functionals. The influence of common background impurities and first nearest neighbor complexes with oxygen vacancies (vO) was studied for three doping cases: nominally undoped, donor doped, and acceptor doped SrTiO3. In each case, conductivity depended on the ensemble of impurity defects simulated with the extent of the dependence governed by the character of the dominant impurity and its tendency to complex with vO. Agreement between simulated and measured conductivity profiles as a function of temperature and oxygen partial pressure improved significantly when background impurities were included in the nominally undoped case. Effects of the impurities simulated were reduced in the Nb and Al doped cases as both elements did not form complexes and were present in concentrations well exceeding all other active impurities. The influence of individual impurities on HiTEC in SrTiO3 was isolated and discussed and motivates further experiments on singly doped SrTiO3.

Entanglement entropy in a boundary impurity model.

PubMed

Levine, G C

2004-12-31

Boundary impurities are known to dramatically alter certain bulk properties of (1+1)-dimensional strongly correlated systems. The entanglement entropy of a zero temperature Luttinger liquid bisected by a single impurity is computed using a novel finite size scaling or bosonization scheme. For a Luttinger liquid of length 2L and UV cutoff epsilon, the boundary impurity correction (deltaSimp) to the logarithmic entanglement entropy (Sent proportional, variant lnL/epsilon scales as deltaSimp approximately yrlnL/epsilon, where yr is the renormalized backscattering coupling constant. In this way, the entanglement entropy within a region is related to scattering through the region's boundary. In the repulsive case (g<1), deltaSimp diverges (negatively) suggesting that the entropy vanishes. Our results are consistent with the recent conjecture that entanglement entropy decreases irreversibly along renormalization group flow.

Effects of impurities on crystal growth in fructose crystallization

NASA Astrophysics Data System (ADS)

Chu, Y. D.; Shiau, L. D.; Berglund, K. A.

1989-10-01

The influence of impurities on the crystallization of anhydrous fructose from aqueous solution was studied. The growth kinetics of fructose crystals in the fructose-water-glucose and fructose-water-difructose dianhydrides systems were investigated using photomicroscopic contact nucleation techniques. Glucose is the major impurity likely to be present in fructose syrup formed during corn wet milling, while several difructose dianhydrides are formed in situ under crystallization conditions and have been proposed as a cause in the decrease of overall yields. Both sets of impurities were found to cause inhibition of crystal growth, but the mechanisms responsible in each case are different. It was found that the presence of glucose increases the solubility of fructose in water and thus lowers the supersaturation of the solution. This is probably the main effect responsible for the decrease of crystal growth. Since the molecular structures of difructose dianhydrides are similar to that of fructose, they are probably "tailor-made" impurities. The decrease of crystal growth is probably caused by the incorporation of these impurities into or adsorption to the crystal surface which would accept fructose molecules in the orientation that existed in the difructose dianhydride.

Structural confirmation of regioisomers of Lopinavir impurities using MS and gradient COSY (1H and 13C NMR assignment of Lopinavir impurities).

PubMed

Siva Lakshmi Devi, A; Srinivasa Rao, Y; Suresh, Y; Yogeswar Reddy, M; Jyothi, G; Rajababu, B; Prasad, V S R; Umamaheswar Rao, V

2007-05-01

We report the complete (1)H and (13)C NMR assignment of impurities of six Lopinavir (2S)-N-[(2S, 4S, 5S)-5-{[2-(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenyl hexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butan- amide. Two of the impurities are regioisomers and GCOSY used to differentiate the two structures. The spectral assignments for all six impurities were achieved by concerted application of one and two-dimensional NMR techniques ((1)H NMR, (13)C NMR, DEPT, GCOSY, GHSQC and GHMBC). Copyright (c) 2007 John Wiley & Sons, Ltd.

Estimates on Functional Integrals of Quantum Mechanics and Non-relativistic Quantum Field Theory

NASA Astrophysics Data System (ADS)

Bley, Gonzalo A.; Thomas, Lawrence E.

2017-01-01

We provide a unified method for obtaining upper bounds for certain functional integrals appearing in quantum mechanics and non-relativistic quantum field theory, functionals of the form {E[{exp}(A_T)]} , the (effective) action {A_T} being a function of particle trajectories up to time T. The estimates in turn yield rigorous lower bounds for ground state energies, via the Feynman-Kac formula. The upper bounds are obtained by writing the action for these functional integrals in terms of stochastic integrals. The method is illustrated in familiar quantum mechanical settings: for the hydrogen atom, for a Schrödinger operator with {1/|x|^2} potential with small coupling, and, with a modest adaptation of the method, for the harmonic oscillator. We then present our principal applications of the method, in the settings of non-relativistic quantum field theories for particles moving in a quantized Bose field, including the optical polaron and Nelson models.

Measurements of impurity concentrations and transport in the Lithium Tokamak Experiment

NASA Astrophysics Data System (ADS)

Boyle, Dennis Patrick

This thesis presents new measurements of core impurity concentrations and transport in plasmas with lithium coatings on all-metal plasma facing components (PFCs) in the Lithium Tokamak Experiment (LTX). LTX is a modest-sized spherical tokamak uniquely capable of operating with large area solid and/or liquid lithium coatings essentially surrounding the entire plasma (as opposed to just the divertor or limiter region in other devices). Lithium (Li) wall-coatings have improved plasma performance and confinement in several tokamaks with carbon (C) PFCs, including the National Spherical Torus Experiment (NSTX). In NSTX, contamination of the core plasma with Li impurities was very low (<0.1%) despite extensive divertor coatings. Low Li levels in NSTX were found to be largely due to neoclassical forces from the high level of C impurities. Studying impurity levels and transport with Li coatings on stainless steel surfaces in LTX is relevant to future devices (including future enhancements to NSTX-Upgrade) with all-metal PFCs. The new measurements in this thesis were enabled by a refurbished Thomson scattering system and improved impurity spectroscopy, primarily using a novel visible spectrometer monitoring several Li, C, and oxygen (O) emission lines. A simple model was used to account for impurities in unmeasured charge states, assuming constant density in the plasma core and constant concentration in the edge. In discharges with solid Li coatings, volume averaged impurity concentrations were low but non-negligible, with 2-4% Li, 0.6-2% C, 0.4-0.7% O, and Z eff<1.2. Transport was assessed using the TRANSP, NCLASS, and MIST codes. Collisions with the main H ions dominated the neoclassical impurity transport, unlike in NSTX, where collisions with C dominated. Furthermore, neoclassical transport coefficients calculated with NCLASS were similar across all impurity species and differed no more than a factor of two, in contrast to NSTX where they differed by an order of

Measurements of impurity concentrations and transport in the Lithium Tokamak Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boyle, Dennis Patrick

This thesis presents new measurements of core impurity concentrations and transport in plasmas with lithium coatings on all-metal plasma facing components (PFCs) in the Lithium Tokamak Experiment (LTX). LTX is a modest-sized spherical tokamak uniquely capable of operating with large area solid and/or liquid lithium coatings essentially surrounding the entire plasma (as opposed to just the divertor or limiter region in other devices). Lithium (Li) wall-coatings have improved plasma performance and confinement in several tokamaks with carbon (C) PFCs, including the National Spherical Torus Experiment (NSTX). In NSTX, contamination of the core plasma with Li impurities was very low (<0.1%)more » despite extensive divertor coatings. Low Li levels in NSTX were found to be largely due to neoclassical forces from the high level of C impurities. Studying impurity levels and transport with Li coatings on stainless steel surfaces in LTX is relevant to future devices (including future enhancements to NSTX-Upgrade) with all-metal PFCs. The new measurements in this thesis were enabled by a refurbished Thomson scattering system and improved impurity spectroscopy, primarily using a novel visible spectrometer monitoring several Li, C, and oxygen (O) emission lines. A simple model was used to account for impurities in unmeasured charge states, assuming constant density in the plasma core and constant concentration in the edge. In discharges with solid Li coatings, volume averaged impurity concentrations were low but non-negligible, with~2-4% Li, ~0.6-2% C, ~0.4-0.7% O, and Z_eff<1.2. Transport was assessed using the TRANSP, NCLASS, and MIST codes. Collisions with the main H ions dominated the neoclassical impurity transport, unlike in NSTX, where collisions with C dominated. Furthermore, neoclassical transport coefficients calculated with NCLASS were similar across all impurity species and differed no more than a factor of two, in contrast to NSTX where they differed by an order

Determining factors for the presence of impurities in selectively collected biowaste.

PubMed

Puig-Ventosa, Ignasi; Freire-González, Jaume; Jofra-Sora, Marta

2013-05-01

The presence of impurities in biodegradable waste (biowaste) causes problems with the management of waste, among which are additional costs derived from the need to improve pre-treatment of biowaste, loss of treatment capacity and the difficulty selling treated biowaste as compost owing to its low quality. When treated biowaste is used for soil conditioning it can also cause soil pollution. Understanding the reasons why impurities are in biowaste and the factors affecting the percentage of impurities present can be used to determine ways to minimise these negative effects. This article attempts to identify the main causes for the presence of impurities in biowaste. In order to do so, it carries out an empirical analysis of the level of impurities in biowaste from municipal waste collection in two steps. First, a bivariate analysis focuses on significant correlations between the presence of impurities and several variables. Second, the construction of an explanatory model based on the significant relations obtained in the first step, and on literature research, are used to check the stated hypothesis. The estimates demonstrate that the collection system, the global levels of separate collection, the urban density of the municipality and the requirement to use compostable bags may be the main drivers of impurity levels in biowaste.

Variation of Argon Impurity Assimilation with Runaway Electron Current in DIII-D

NASA Astrophysics Data System (ADS)

Hollmann, Eric; Bykov, I.; Moyer, R. A.; Rudakov, D. L.; Briesemeister, A.; Shiraki, D.; Herfindal, J. L.; Austin, M. E.; Lasnier, C. J.; Carlstrom, T. N.; Eidietis, N. W.; Paz-Soldan, C.; van Zeeland, M.

2017-10-01

Measurements of the effect of runaway electron (RE) pressure upon argon impurity assimilation in DIII-D are reported. Intentionally created post-disruption RE beams are ramped to different plasma currents to vary the RE pressure, while impurity levels are varied by injecting argon gas (in addition to Ar already present from the small pellet used to create the disruption). Based on comparisons of current decay rates and hard x-ray, spectroscopic, interferometer, and Thomson scattering data, it is found that argon is not mixed uniformly through the plasma radially but appears to be preferentially moved out of the center of the plasma toward the walls, relative to the main species (deuterium). This exclusion appears to be stronger at higher plasma current, indicating that this force originates from the runaway electrons. Supported by the US DOE under DE-FG02-07ER54917, DE-AC05-00OR22725, DE-FG02-04ER54758, DE-FC02-04ER54698, DE-AC52-07N27344, DE-FG03-95ER54309, and DE-FG02-04ER54762.

Suppression of Superfluid Density and the Pseudogap State in the Cuprates by Impurities

DOE PAGES

Erdenemunkh, Unurbat; Koopman, Brian; Fu, Ling; ...

2016-12-16

Here, we use scanning tunneling microscopy (STM) to study magnetic Fe impurities intentionally doped into the high-temperature superconductor Bi 2Sr 2CaCu 2O 8+δ. Our spectroscopic measurements reveal that Fe impurities introduce low-lying resonances in the density of states at Ω 1 ≈ 4 meV and Ω 2 ≈ 15 meV , allowing us to determine that, despite having a large magnetic moment, potential scattering of quasiparticles by Fe impurities dominates magnetic scattering. In addition, using high-resolution spatial characterizations of the local density of states near and away from Fe impurities, we detail the spatial extent of impurity-affected regions as wellmore » as provide a local view of impurity-induced effects on the superconducting and pseudogap states. Lastly, our studies of Fe impurities, when combined with a reinterpretation of earlier STM work in the context of a two-gap scenario, allow us to present a unified view of the atomic-scale effects of elemental impurities on the pseudogap and superconducting states in hole-doped cuprates; this may help resolve a previously assumed dichotomy between the effects of magnetic and nonmagnetic impurities in these materials.« less

Effect of Reduced Flux Iron Ore Pellets on Removal of Impurities from Pig Iron During Induction Melting: A New Phenomenon

NASA Astrophysics Data System (ADS)

Dishwar, Raj Kumar; Agrawal, Shavi; Mandal, A. K.; Mahobia, G. S.; Sinha, O. P.

2018-06-01

The present work represents a comparative study of impurity removal (sulfur, phosphorus, and carbon) from pig iron melt by the addition of lime powder and reduced fluxed iron ore pellets separately in a 5-kg-capacity induction melting furnace. Two types of reduced flux pellets (80% and 50%) of similar basicity ( 3.06) were charged separately into the pool to obtain the different oxidizing atmospheres of the bath. Results showed that the rate of impurity removal increases up to 6 min of exposure time and decreases afterward. Only lime powder charging, sulfur ( 77%), and a small fraction of carbon were removed from pig iron. Phosphorous ( 41%), sulfur ( 53%), and carbon ( 96%) were removed simultaneously when 80% reduced fluxed pellets were used. The present study indicates that the optimum removal of impurities is possible by charging 80% reduced flux iron ore pellets from the pig iron melt.

Quasiparticle Properties of a Mobile Impurity in a Bose-Einstein Condensate.

PubMed

Christensen, Rasmus Søgaard; Levinsen, Jesper; Bruun, Georg M

2015-10-16

We develop a systematic perturbation theory for the quasiparticle properties of a single impurity immersed in a Bose-Einstein condensate. Analytical results are derived for the impurity energy, effective mass, and residue to third order in the impurity-boson scattering length. The energy is shown to depend logarithmically on the scattering length to third order, whereas the residue and the effective mass are given by analytical power series. When the boson-boson scattering length equals the boson-impurity scattering length, the energy has the same structure as that of a weakly interacting Bose gas, including terms of the Lee-Huang-Yang and fourth order logarithmic form. Our results, which cannot be obtained within the canonical Fröhlich model of an impurity interacting with phonons, provide valuable benchmarks for many-body theories and for experiments.

Protein Crystal Growth Dynamics and Impurity Incorporation

NASA Technical Reports Server (NTRS)

Chernov, Alex A.; Thomas, Bill

2000-01-01

The general concepts and theories of crystal growth are proven to work for biomolecular crystallization. This allowed us to extract basic parameters controlling growth kinetics - free surface energy, alpha, and kinetic coefficient, beta, for steps. Surface energy per molecular site in thermal units, alpha(omega)(sup 2/3)/kT approx. = 1, is close to the one for inorganic crystals in solution (omega is the specific molecular volume, T is the temperature). Entropic restrictions on incorporation of biomolecules into the lattice reduce the incorporation rate, beta, by a factor of 10(exp 2) - 10(exp 3) relative to inorganic crystals. A dehydration barrier of approx. 18kcal/mol may explain approx. 10(exp -6) times difference between frequencies of adding a molecule to the lattice and Brownian attempts to do so. The latter was obtained from AFM measurements of step and kink growth rates on orthorhombic lysozyme. Protein and many inorganic crystals typically do not belong to the Kossel type, thus requiring a theory to account for inequivalent molecular positions within its unit cell. Orthorhombic lysozyme will serve as an example of how to develop such a theory. Factors deteriorating crystal quality - stress and strain, mosaicity, molecular disorder - will be reviewed with emphasis on impurities. Dimers in ferritin and lysozyme and acetylated lysozyme, are microheterogeneous i.e. nearly isomorphic impurities that are shown to be preferentially trapped by tetragonal lysozyme and ferritin crystals, respectively. The distribution coefficient, K defined as a ratio of the (impurity/protein) ratios in crystal and in solution is a measure of trapping. For acetylated lysoyzme, K = 2.15 or, 3.42 for differently acetylated forms, is independent of both the impurity and the crystallizing protein concentration. The reason is that impurity flux to the surface is constant while the growth rate rises with supersaturation. About 3 times lower dimer concentration in space grown ferritin and

Impact of iron-site defects on superconductivity in LiFeAs

DOE PAGES

Chi, Shun; Aluru, Ramakrishna; Singh, Udai Raj; ...

2016-10-19

In conventional s -wave superconductors, only magnetic impurities exhibit impurity bound states, whereas for an s ± order parameter they can occur for both magnetic and nonmagnetic impurities. Impurity bound states in superconductors can thus provide important insight into the order parameter. We present a combined experimental and theoretical study of native and engineered iron-site defects in LiFeAs. A detailed comparison of tunneling spectra measured on impurities with spin-fluctuation theory reveals a continuous evolution from negligible impurity-bound-state features for weaker scattering potential to clearly detectable states for somewhat stronger scattering potentials. Furthermore, all bound states for these intermediate strengthmore » potentials are pinned at or close to the gap edge of the smaller gap, a phenomenon that we explain and ascribe to multiorbital physics.« less

Upper and lower bounds for the speed of pulled fronts with a cut-off

NASA Astrophysics Data System (ADS)

Benguria, R. D.; Depassier, M. C.; Loss, M.

2008-02-01

We establish rigorous upper and lower bounds for the speed of pulled fronts with a cut-off. For all reaction terms of KPP type a simple analytic upper bound is given. The lower bounds however depend on details of the reaction term. For a small cut-off parameter the two leading order terms in the asymptotic expansion of the upper and lower bounds coincide and correspond to the Brunet-Derrida formula. For large cut-off parameters the bounds do not coincide and permit a simple estimation of the speed of the front.

Kinetic theory for a mobile impurity in a degenerate Tonks-Girardeau gas.

PubMed

Gamayun, O; Lychkovskiy, O; Cheianov, V

2014-09-01

A kinetic theory describing the motion of an impurity particle in a degenerate Tonks-Girardeau gas is presented. The theory is based on the one-dimensional Boltzmann equation. An iterative procedure for solving this equation is proposed, leading to the exact solution in a number of special cases and to an approximate solution with the explicitly specified precision in a general case. Previously we reported that the impurity reaches a nonthermal steady state, characterized by an impurity momentum p(∞) depending on its initial momentum p(0) [E. Burovski, V. Cheianov, O. Gamayun, and O. Lychkovskiy, Phys. Rev. A 89, 041601(R) (2014)]. In the present paper the detailed derivation of p(∞)(p(0)) is provided. We also study the motion of an impurity under the action of a constant force F. It is demonstrated that if the impurity is heavier than the host particles, m(i)>m(h), damped oscillations of the impurity momentum develop, while in the opposite case, m(i)impurity and proportional to √[F] for a heavy impurity.

Effect of HEH[EHP] impurities on the ALSEP solvent extraction process

DOE Office of Scientific and Technical Information (OSTI.GOV)

Holfeltz, Vanessa E.; Campbell, Emily L.; Peterman, Dean R.

In solvent extraction processes, organic phase impurities can negatively impact separation factors, hydrolytic performance, and overall system robustness. This affects the process-level viability of a separation concept and necessitates knowledge of the behavior and mechanisms to control impurities in the solvent. The most widespread way through which impurities are introduced into a system is through impure extractants and/or diluents used to prepare the solvent, and often development of new purification schemes to achieve the desired level of purity is needed. In this work, the acidic extractant, 2-ethylhexylphosphonic acid mono-2-ethylhexyl ester (HEH[EHP])—proposed for application in extractive processes aimed at separating trivalentmore » minor actinides from lanthanides and other fission products—is characterized with respect to its common impurities and their impact on Am(III) stripping in the Actinide Lanthanide SEParation (ALSEP) system. To control impurities in HEH[EHP], existing purification technologies commonly applied for the acidic organophosphorus reagents are reviewed, and a new method specific to HEH[EHP] purification is presented.« less

Organic impurity profiling of 3,4-methylenedioxymethamphetamine (MDMA) synthesised from catechol.

PubMed

Heather, Erin; Shimmon, Ronald; McDonagh, Andrew M

2015-03-01

This work examines the organic impurity profile of 3,4-methylenedioxymethamphetamine (MDMA) that has been synthesised from catechol (1,2-dihydroxybenzene), a common chemical reagent available in industrial quantities. The synthesis of MDMA from catechol proceeded via the common MDMA precursor safrole. Methylenation of catechol yielded 1,3-benzodioxole, which was brominated and then reacted with magnesium allyl bromide to form safrole. Eight organic impurities were identified in the synthetic safrole. Safrole was then converted to 3,4-methylenedioxyphenyl-2-propanone (MDP2P) using two synthetic methods: Wacker oxidation (Route 1) and an isomerisation/peracid oxidation/acid dehydration method (Route 2). MDMA was then synthesised by reductive amination of MDP2P. Thirteen organic impurities were identified in MDMA synthesised via Route 1 and eleven organic impurities were identified in MDMA synthesised via Route 2. Overall, organic impurities in MDMA prepared from catechol indicated that synthetic safrole was used in the synthesis. The impurities also indicated which of the two synthetic routes was utilised. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Classical confinement and outward convection of impurity ions in the MST RFP

NASA Astrophysics Data System (ADS)

Kumar, S. T. A.; Den Hartog, D. J.; Mirnov, V. V.; Caspary, K. J.; Magee, R. M.; Brower, D. L.; Chapman, B. E.; Craig, D.; Ding, W. X.; Eilerman, S.; Fiksel, G.; Lin, L.; Nornberg, M.; Parke, E.; Reusch, J. A.; Sarff, J. S.

2012-05-01

Impurity ion dynamics measured with simultaneously high spatial and temporal resolution reveal classical ion transport in the reversed-field pinch. The boron, carbon, oxygen, and aluminum impurity ion density profiles are obtained in the Madison Symmetric Torus [R. N. Dexter et al., Fusion Technol. 19, 131 (1991)] using a fast, active charge-exchange-recombination-spectroscopy diagnostic. Measurements are made during improved-confinement plasmas obtained using inductive control of tearing instability to mitigate stochastic transport. At the onset of the transition to improved confinement, the impurity ion density profile becomes hollow, with a slow decay in the core region concurrent with an increase in the outer region, implying an outward convection of impurities. Impurity transport from Coulomb collisions in the reversed-field pinch is classical for all collisionality regimes, and analysis shows that the observed hollow profile and outward convection can be explained by the classical temperature screening mechanism. The profile agrees well with classical expectations. Experiments performed with impurity pellet injection provide further evidence for classical impurity ion confinement.

Phase transition in one Josephson junction with a side-coupled magnetic impurity

NASA Astrophysics Data System (ADS)

Zhi, Li-Ming; Wang, Xiao-Qi; Jiang, Cui; Yi, Guang-Yu; Gong, Wei-Jiang

2018-04-01

This work focuses on one Josephson junction with a side-coupled magnetic impurity. And then, the Josephson phase transition is theoretically investigated, with the help of the exact diagonalization approach. It is found that even in the absence of intradot Coulomb interaction, the magnetic impurity can efficiently induce the phenomenon of Josephson phase transition, which is tightly related to the spin correlation manners (i.e., ferromagnetic or antiferromagnetic) between the impurity and the junction. Moreover, the impurity plays different roles when it couples to the dot and superconductor, respectively. This work can be helpful in describing the influence of one magnetic impurity on the supercurrent through the Josephson junction.

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling.

PubMed

Taherinia, Davood; Smith, Christopher E; Ghosh, Soumen; Odoh, Samuel O; Balhorn, Luke; Gagliardi, Laura; Cramer, Christopher J; Frisbie, C Daniel

2016-04-26

We report the synthesis, transport measurements, and electronic structure of conjugation-broken oligophenyleneimine (CB-OPI 6) molecular wires with lengths of ∼4 nm. The wires were grown from Au surfaces using stepwise aryl imine condensation reactions between 1,4-diaminobenzene and terephthalaldehyde (1,4-benzenedicarbaldehyde). Saturated spacers (conjugation breakers) were introduced into the molecular backbone by replacing the aromatic diamine with trans-1,4-diaminocyclohexane at specific steps during the growth processes. FT-IR and ellipsometry were used to follow the imination reactions on Au surfaces. Surface coverages (∼4 molecules/nm(2)) and electronic structures of the wires were determined by cyclic voltammetry and UV-vis spectroscopy, respectively. The current-voltage (I-V) characteristics of the wires were acquired using conducting probe atomic force microscopy (CP-AFM) in which an Au-coated AFM probe was brought into contact with the wires to form metal-molecule-metal junctions with contact areas of ∼50 nm(2). The low bias resistance increased with the number of saturated spacers, but was not sensitive to the position of the spacer within the wire. Temperature dependent measurements of resistance were consistent with a localized charge (polaron) hopping mechanism in all of the wires. Activation energies were in the range of 0.18-0.26 eV (4.2-6.0 kcal/mol) with the highest belonging to the fully conjugated OPI 6 wire and the lowest to the CB3,5-OPI 6 wire (the wire with two saturated spacers). For the two other wires with a single conjugation breaker, CB3-OPI 6 and CB5-OPI 6, activation energies of 0.20 eV (4.6 kcal/mol) and 0.21 eV (4.8 kcal/mol) were found, respectively. Computational studies using density functional theory confirmed the polaronic nature of charge carriers but predicted that the semiclassical activation energy of hopping should be higher for CB-OPI molecular wires than for the OPI 6 wire. To reconcile the experimental and

On the radiative effects of light-absorbing impurities on snowpack evolution

NASA Astrophysics Data System (ADS)

Dumont, M.; Tuzet, F.; Lafaysse, M.; Arnaud, L.; Picard, G.; Lejeune, Y.; Lamare, M.; Morin, S.; Voisin, D.; Di Mauro, B.

2017-12-01

The presence of light absorbing impurities in snow strongly decreases snow reflectance leading to an increase in the amount of solar energy absorbed by the snowpack. This effect is also known as impurities direct radiative effect. The change in the amount of energy absorbed by the snowpack modifies the temperature profile inside the snowpack and in turn snow metamorphism (impurities indirect radiative effects). In this work, we used the detailed snowpack model SURFEX/ISBA-Crocus with an explicit representation of snow light-absorbing impurities content (Tuzet et al., 2017) fed by medium-resolution ALADIN-Climate atmospheric model to represent dust and black carbon atmospheric deposition fluxes. The model is used at two sites: Col de Porte (medium elevation site in the French Alps) and Torgnon (high elevation site in the Italian Alps). The simulations are compared to in-situ observations and used to quantify the effects of light-absorbing impurities on snow melt rate and timing. The respective parts of the direct and indirect radiative effects of light-absorbing impurities in snow are also computed for the two sites, emphasizing the need to account for the interactions between snow metamorphism and LAI radiative properties, to accurately predict the effects of light-absorbing impurities in snow. Moreover, we describe how automated hyperspectral reflectance can be used to estimate effective impurities surface content in snow. Finally we demonstrate how these reflectances measurements either from in situ or satellite data can be used via an assimilation scheme to constrain snowpack ensemble simulations and better predict the snowpack state and evolution.

Final Technical Report: Effects of Impurities on Fuel Cell Performance and Durability

DOE Office of Scientific and Technical Information (OSTI.GOV)

James G. Goodwin, Jr.; Hector Colon-Mercado; Kitiya Hongsirikarn

2011-11-11

The main objectives of this project were to investigate the effect of a series of potential impurities on fuel cell operation and on the particular components of the fuel cell MEA, to propose (where possible) mechanism(s) by which these impurities affected fuel cell performance, and to suggest strategies for minimizing these impurity effects. The negative effect on Pt/C was to decrease hydrogen surface coverage and hydrogen activation at fuel cell conditions. The negative effect on Nafion components was to decrease proton conductivity, primarily by replacing/reacting with the protons on the Bronsted acid sites of the Nafion. Even though already wellmore » known as fuel cell poisons, the effects of CO and NH3 were studied in great detail early on in the project in order to develop methodology for evaluating poisoning effects in general, to help establish reproducibility of results among a number of laboratories in the U.S. investigating impurity effects, and to help establish lower limit standards for impurities during hydrogen production for fuel cell utilization. New methodologies developed included (1) a means to measure hydrogen surface concentration on the Pt catalyst (HDSAP) before and after exposure to impurities, (2) a way to predict conductivity of a Nafion membranes exposed to impurities using a characteristic acid catalyzed reaction (methanol esterification of acetic acid), and, more importantly, (3) application of the latter technique to predict conductivity on Nafion in the catalyst layer of the MEA. H2-D2 exchange was found to be suitable for predicting hydrogen activation of Pt catalysts. The Nafion (ca. 30 wt%) on the Pt/C catalyst resides primarily on the external surface of the C support where it blocks significant numbers of micropores, but only partially blocks the pore openings of the meso- and macro-pores wherein lie the small Pt particles (crystallites). For this reason, even with 30 wt% Nafion on the Pt/C, few Pt sites are blocked and

Scaling of Tripartite Entanglement at Impurity Quantum Phase Transitions.

PubMed

Bayat, Abolfazl

2017-01-20

The emergence of a diverging length scale in many-body systems at a quantum phase transition implies that total entanglement has to reach its maximum there. In order to fully characterize this, one has to consider multipartite entanglement as, for instance, bipartite entanglement between individual particles fails to signal this effect. However, quantification of multipartite entanglement is very hard, and detecting it may not be possible due to the lack of accessibility to all individual particles. For these reasons it will be more sensible to partition the system into relevant subsystems, each containing a few to many spins, and study entanglement between those constituents as a coarse-grain picture of multipartite entanglement between individual particles. In impurity systems, famously exemplified by two-impurity and two-channel Kondo models, it is natural to divide the system into three parts, namely, impurities and the left and right bulks. By exploiting two tripartite entanglement measures, based on negativity, we show that at impurity quantum phase transitions the tripartite entanglement diverges and shows scaling behavior. While the critical exponents are different for each tripartite entanglement measure, they both provide very similar critical exponents for the two-impurity and the two-channel Kondo models, suggesting that they belong to the same universality class.

Energetics of Single Substitutional Impurities in NiTi

NASA Technical Reports Server (NTRS)

Good, Brian S.; Noebe, Ronald

2003-01-01

Shape-memory alloys are of considerable current interest, with applications ranging from stents to Mars rover components. In this work, we present results on the energetics of single substitutional impurities in B2 NiTi. Specifically, energies of Pd, Pt, Zr and Hf impurities at both Ni and Ti sites are computed. All energies are computed using the CASTEP ab initio code, and, for comparison, using the quantum approximate energy method of Bozzolo, Ferrante and Smith. Atomistic relaxation in the vicinity of the impurities is investigated via quantum approximate Monte Carlo simulation, and in cases where the relaxation is found to be important, the resulting relaxations are applied to the ab initio calculations. We compare our results with available experimental work.

Impurity effects in highly frustrated diamond-lattice antiferromagnets

NASA Astrophysics Data System (ADS)

Savary, Lucile; Gull, Emanuel; Trebst, Simon; Alicea, Jason; Bergman, Doron; Balents, Leon

2011-08-01

We consider the effects of local impurities in highly frustrated diamond-lattice antiferromagnets, which exhibit large but nonextensive ground-state degeneracies. Such models are appropriate to many A-site magnetic spinels. We argue very generally that sufficiently dilute impurities induce an ordered magnetic ground state and provide a mechanism of degeneracy breaking. The states that are selected can be determined by a “swiss cheese model” analysis, which we demonstrate numerically for a particular impurity model in this case. Moreover, we present criteria for estimating the stability of the resulting ordered phase to a competing frozen (spin glass) one. The results may explain the contrasting finding of frozen and ordered ground states in CoAl2O4 and MnSc2S4, respectively.

Impurity Effects in Highly Frustrated Diamond-Lattice Antiferromagnets

NASA Astrophysics Data System (ADS)

Savary, Lucile

2012-02-01

We consider the effects of local impurities in highly frustrated diamond lattice antiferromagnets, which exhibit large but non-extensive ground state degeneracies. Such models are appropriate to many A-site magnetic spinels. We argue very generally that sufficiently dilute impurities induce an ordered magnetic ground state, and provide a mechanism of degeneracy breaking. The states which are selected can be determined by a ``swiss cheese model'' analysis, which we demonstrate numerically for a particular impurity model in this case. Moreover, we present criteria for estimating the stability of the resulting ordered phase to a competing frozen (spin glass) one. The results may explain the contrasting finding of frozen and ordered ground states in CoAl2O4 and MnSc2S4, respectively.

Hydrogen-impurity complexes in III V semiconductors

NASA Astrophysics Data System (ADS)

Ulrici, W.

2004-12-01

This review summarizes the presently available knowledge concerning hydrogen-impurity complexes in III-V compounds. The impurities form shallow acceptors on group III sites (Be, Zn, Cd) and on group V sites (C, Si, Ge) as well as shallow donors on group V sites (S, Se, Te) and on group III sites (Si, Sn). These complexes are mainly revealed by their hydrogen stretching modes. Therefore, nearly all information about their structure and dynamic properties is derived from vibrational spectroscopy. The complexes of shallow impurities with hydrogen have been most extensively investigated in GaAs, GaP and InP. This holds also for Mg-H in GaN. The complexes exhibit a different microscopic structure, which is discussed in detail. The isoelectronic impurity nitrogen, complexed with one hydrogen atom, is investigated in detail in GaAs and GaP. Those complexes can exist in different charge states. The experimental results such as vibrational frequencies, the microscopic structure and the activation energy for reorientation for many of these complexes are in very good agreement with results of ab initio calculations. Different types of oxygen-hydrogen complexes in GaAs and GaP are described, with one hydrogen atom or two hydrogen atoms bonded to oxygen. Three of these complexes in GaAs were found to be electrically active.

Intermediate-coupling theory of the spin polaron in the {ital t}-{ital J} model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barentzen, H.

1996-03-01

The spin polaron in the {ital t-J} model, i.e., a hole dressed by a cloud of virtual magnons of the antiferromagnetic spin background, is treated within the framework of intermediate-coupling theory. The original {ital t}-{ital J} model is first reformulated in terms of spinless fermions and bosons by means of the generalized Dyson-Maleev representation (DMR). The latter may be regarded as the natural extension of the ordinary DMR of pure (undoped) spin systems to the case where holes are present, and is similar to the one originally proposed by Schmitt-Rink, Varma, and Ruckenstein. The reformulated {ital t}-{ital J} model, whichmore » is reminiscent of the Fr{umlt o}hlich Hamiltonian, is then subjected to a series of unitary transformations, analogous to those employed by Lee, Low, and Pines in their treatment of the Fr{umlt o}hlich polaron. Our approach yields an approximate quasiparticle energy {ital E}({ital k}{bold )} as well as the corresponding eigenvector. To explore the range of validity of our theory, the analytic expressions are then further analyzed for intermediate ({ital J}/{ital t}=0.4) and strong ({ital J}/{ital t}=0.08) coupling, where special attention is paid to the quasiparticle bandwidth {ital W}. The intermediate-coupling result for {ital E}({ital k}{bold )} is in excellent agreement with the dispersion curve recently obtained by Dagotto and co-workers by means of a Green function Monte Carlo method. Even in the strong-coupling range the bandshape remains qualitatively correct. The bandwidth {ital W} is rather accurate for weak coupling ({ital J}/{ital t}{approx_gt}3), and still reasonable in the intermediate range 0.4{approx_lt}{ital J}/{ital t}{le}3, where it deviates from the correct values by some 10-20%. Our theory fails, however, to describe the proper behavior of {ital W} in the strong-coupling regime. This shows that the limitations of our approach manifest themselves in the bandwidths rather than in the shapes of the dispersion

Spectroscopy of a one-dimensional V-shaped quantum well with a point impurity

NASA Astrophysics Data System (ADS)

Fassari, S.; Gadella, M.; Glasser, M. L.; Nieto, L. M.

2018-02-01

We consider the one-dimensional Hamiltonian with a V-shaped potential H0 = 1/2 [ -d2/dx2 + | x | ], decorated with a point impurity of either δ-type, or local δ‧-type or even nonlocal δ‧-type, thus yielding three exactly solvable models. We analyse the behaviour of the change in the energy levels when an interaction of the type - λ δ(x) or - λ δ(x -x0) is switched on. In the first case, even energy levels, pertaining to antisymmetric bound states, remain invariant with respect to λ even though odd energy levels, pertaining to symmetric bound states, decrease as λ increases. In the second, all energy levels decrease when the factor λ increases. A similar study has been performed for the so-called nonlocal δ‧ interaction, requiring a coupling constant renormalisation, which implies the replacement of the form factor λ by a renormalised form factor β. In terms of β, odd energy levels are unchanged. However, we show the existence of level crossings: after a fixed value of β the energy of each even level, with the natural exception of the first one, becomes lower than the constant energy of the previous odd level. Finally, we consider an interaction of the type - λδ(x) + μδ‧(x) , and analyse in detail the discrete spectrum of the resulting self-adjoint Hamiltonian.

Device for sampling and enriching impurities in hydrogen comprising hydrogen-permeable membrane

DOEpatents

Ahmed, Shabbir; Papadias, Dionissios D.; Lee, Sheldon D. H.; Kumar, Romesh

2017-01-31

Provided herein are methods and devices to enrich trace quantities of impurities in gaseous mixtures, such as hydrogen fuel. The methods and devices rely on concentration of impurities so as to allow the detection of the impurities using commonly-available detection methods.

Retention and diffusion of H, He, O, C impurities in Be

NASA Astrophysics Data System (ADS)

Zhang, Pengbo; Zhao, Jijun; Wen, Bin

2012-04-01

We report the energetics and diffusion behavior of H, He, O, and C impurities in beryllium as fusion materials from first-principles calculations. Among the six interstitial sites in Be, the basal tetrahedral one is most stable for H, He, O, while C prefers to occupy an octahedral site. Solution of O impurity in Be is an exothermic process with solution energy of -2.37 eV, whereas solution of H, C and He is an endothermic process (solution energy: 1.55 eV, 2.46 eV, and 5.70 eV, respectively). Overall speaking, these impurities prefer to diffuse along longer paths. The H and O impurities share the same out-of-plane diffusion path via basal tetrahedral sites, while the He and C impurities in Be mainly diffuse via basal tetrahedral and octahedral sites along the (0 0 1) plane. Diffusion of He in Be is easiest with a lowest barrier of 0.14 eV; whereas H diffusion in Be is also rather fast with migration energies of 0.4 eV. On the contrary, diffusion of C and O impurities is more difficult because of strong bonding with lattice atoms and high energy barriers of 0.42 and 1.63 eV, respectively. Our theoretical results provide the fundamental parameters for understanding the impurity aggregation and bubble formation in early stage of irradiation damage.

On Dipole Moment of Impurity Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Konobeeva, N. N.; Ten, A. V.; Belonenko, M. B.

2017-04-01

Propagation of a two-dimensional electromagnetic pulse in an array of semiconductor carbon nanotubes with impurities is investigated. The parameters of dipole moments of impurities are determined. The Maxwell equation and the equation of motion for dipole polarization are jointly solved. The dynamics of the electromagnetic pulse is examined as a function of the dipole moment. It is shown that taking polarization into account does not have a substantial effect on the propagation process, but alters the optical pulse shape.

The effect of magnetic field on the impurity binding energy of shallow donor impurities in a Ga1−xInxNyAs1−y/GaAs quantum well

PubMed Central

2012-01-01

Using a variational approach, we have investigated the effects of the magnetic field, the impurity position, and the nitrogen and indium concentrations on impurity binding energy in a Ga1−xInxNyAs1−y/GaAs quantum well. Our calculations have revealed the dependence of impurity binding on the applied magnetic field, the impurity position, and the nitrogen and indium concentrations. PMID:23095253

High-frequency EPR of surface impurities on nanodiamond

NASA Astrophysics Data System (ADS)

Peng, Zaili; Stepanov, Viktor; Takahashi, Susumu

Diamond is a fascinating material, hosting nitrogen-vacancy (NV) defect centers with unique magnetic and optical properties. There have been many reports that suggest the existence of paramagnetic impurities near surface of various kinds of diamonds. Electron paramagnetic resonance (EPR) investigation of mechanically crushed nanodiamonds (NDs) as well as detonation NDs revealed g 2 like signals that are attributed to structural defects and dangling bonds near the diamond surface. In this presentation, we investigate paramagnetic impurities in various sizes of NDs using high-frequency (HF) continuous wave (cw) and pulsed EPR spectroscopy. Strong size dependence on the linewidth of HF cw EPR spectra reveals the existence of paramagnetic impurities in the vicinity of the diamond surface. We also study the size dependence of the spin-lattice and spin-spin relaxation times (T1 and T2) of single substitutional nitrogen defects in NDs Significant deviations from the temperature dependence of the phonon-assisted T1 process were observed in the ND samples, and were attributed to the contribution from the surface impurities. This work was supported by the Searle Scholars Program and the National Science Foundation (DMR-1508661 and CHE-1611134).

Impurities block the alpha to omega martensitic transformation in titanium.

PubMed

Hennig, Richard G; Trinkle, Dallas R; Bouchet, Johann; Srinivasan, Srivilliputhur G; Albers, Robert C; Wilkins, John W

2005-02-01

Impurities control phase stability and phase transformations in natural and man-made materials, from shape-memory alloys to steel to planetary cores. Experiments and empirical databases are still central to tuning the impurity effects. What is missing is a broad theoretical underpinning. Consider, for example, the titanium martensitic transformations: diffusionless structural transformations proceeding near the speed of sound. Pure titanium transforms from ductile alpha to brittle omega at 9 GPa, creating serious technological problems for beta-stabilized titanium alloys. Impurities in the titanium alloys A-70 and Ti-6Al-4V (wt%) suppress the transformation up to at least 35 GPa, increasing their technological utility as lightweight materials in aerospace applications. These and other empirical discoveries in technological materials call for broad theoretical understanding. Impurities pose two theoretical challenges: the effect on the relative phase stability, and the energy barrier of the transformation. Ab initio methods calculate both changes due to impurities. We show that interstitial oxygen, nitrogen and carbon retard the transformation whereas substitutional aluminium and vanadium influence the transformation by changing the d-electron concentration. The resulting microscopic picture explains the suppression of the transformation in commercial A-70 and Ti-6Al-4V alloys. In general, the effect of impurities on relative energies and energy barriers is central to understanding structural phase transformations.

Self-consistent gyrokinetic modeling of neoclassical and turbulent impurity transport

NASA Astrophysics Data System (ADS)

Estève, D.; Sarazin, Y.; Garbet, X.; Grandgirard, V.; Breton, S.; Donnel, P.; Asahi, Y.; Bourdelle, C.; Dif-Pradalier, G.; Ehrlacher, C.; Emeriau, C.; Ghendrih, Ph.; Gillot, C.; Latu, G.; Passeron, C.

2018-03-01

Trace impurity transport is studied with the flux-driven gyrokinetic GYSELA code (Grandgirard et al 2016 Comput. Phys. Commun. 207 35). A reduced and linearized multi-species collision operator has been recently implemented, so that both neoclassical and turbulent transport channels can be treated self-consistently on an equal footing. In the Pfirsch-Schlüter regime that is probably relevant for tungsten, the standard expression for the neoclassical impurity flux is shown to be recovered from gyrokinetics with the employed collision operator. Purely neoclassical simulations of deuterium plasma with trace impurities of helium, carbon and tungsten lead to impurity diffusion coefficients, inward pinch velocities due to density peaking, and thermo-diffusion terms which quantitatively agree with neoclassical predictions and NEO simulations (Belli et al 2012 Plasma Phys. Control. Fusion 54 015015). The thermal screening factor appears to be less than predicted analytically in the Pfirsch-Schlüter regime, which can be detrimental to fusion performance. Finally, self-consistent nonlinear simulations have revealed that the tungsten impurity flux is not the sum of turbulent and neoclassical fluxes computed separately, as is usually assumed. The synergy partly results from the turbulence-driven in-out poloidal asymmetry of tungsten density. This result suggests the need for self-consistent simulations of impurity transport, i.e. including both turbulence and neoclassical physics, in view of quantitative predictions for ITER.

DFT+U Study of Chemical Impurities in PuO 2

DOE PAGES

Hernandez, Sarah C.; Holby, Edward F.

2016-05-24

In this paper, we employ density functional theory to explore the effects of impurities in the fluorite crystal structure of PuO 2. The impurities that were considered are known impurities that exist in metallic δ-phase Pu, including H, C, Fe, and Ga. These impurities were placed at various high-symmetry sites within the PuO 2 structure including an octahedral interstitial site, an interstitial site with coordination to two neighboring O atoms, an O substitutional site, and a Pu substitutional site. Incorporation energies were calculated to be energetically unfavorable for all sites except the Pu substitutional site. When impurities were placed inmore » a Pu substitutional site, complexes incorporating the impurities and O formed within the PuO 2 structure. The observed defect-oxygen structures were OH, CO 3, FeO 5, and GaO 3. The presence of these defects led to distortion of the surrounding O atoms within the structure, producing long-range disorder of O atoms. In contrast, perturbations of Pu atoms had a relatively short-range effect on the relaxed structures. These effects are demonstrated via radial distribution functions for O and Pu vacancies. Calculated electronic structure revealed hybridization of the impurity atom with the O valence states and a relative decrease in the Pu 5f states. Minor differences in band gaps were observed for the defected PuO 2 structures containing H, C, and Ga. Finally, Fe-containing structures, however, were calculated to have a significantly decreased band gap, where the implementation of a Hubbard U parameter on the Fe 3d orbitals will maintain the calculated PuO 2 band gap.« less

Spin noise spectroscopy of donor-bound electrons in ZnO

NASA Astrophysics Data System (ADS)

Horn, H.; Balocchi, A.; Marie, X.; Bakin, A.; Waag, A.; Oestreich, M.; Hübner, J.

2013-01-01

We investigate the intrinsic spin dynamics of electrons bound to Al impurities in bulk ZnO by optical spin noise spectroscopy. Spin noise spectroscopy enables us to investigate the longitudinal and transverse spin relaxation time with respect to nuclear and external magnetic fields in a single spectrum. On one hand, the spin dynamic is dominated by the intrinsic hyperfine interaction with the nuclear spins of the naturally occurring 67Zn isotope. We measure a typical spin dephasing time of 23 ns, in agreement with the expected theoretical values. On the other hand, we measure a third, very high spin dephasing rate which is attributed to a high defect density of the investigated ZnO material. Measurements of the spin dynamics under the influence of transverse as well as longitudinal external magnetic fields unambiguously reveal the intriguing connections of the electron spin with its nuclear and structural environment.

Impurity profiling of trinitrotoluene using vacuum-outlet gas chromatography-mass spectrometry.

PubMed

Brust, Hanneke; Willemse, Sander; Zeng, Tuoyu; van Asten, Arian; Koeberg, Mattijs; van der Heijden, Antoine; Bolck, Annabel; Schoenmakers, Peter

2014-12-29

In this work, a reliable and robust vacuum-outlet gas chromatography-mass spectrometry (GC-MS) method is introduced for the identification and quantification of impurities in trinitrotoluene (TNT). Vacuum-outlet GC-MS allows for short analysis times; the analysis of impurities in TNT was performed in 4min. This study shows that impurity profiling of TNT can be used to investigate relations between TNT samples encountered in forensic casework. A wide variety of TNT samples were analyzed with the developed method. Dinitrobenzene, dinitrotoluene, trinitrotoluene and amino-dinitrotoluene isomers were detected at very low levels (<1wt.%) by applying the MS in selected-ion monitoring (SIM) mode. Limits of detection ranged from 6ng/mL for 2,6-dinitrotoluene to 43ng/mL for 4-amino-2,6-dinitrotoluene. Major impurities in TNT were 2,4-dinitrotoluene and 2,3,4-trinitrotoluene. Impurity profiles based on seven compounds showed to be useful to TNT samples from different sources. Statistical analysis of these impurity profiles using likelihood ratios demonstrated the potential to investigate whether two questioned TNT samples encountered in forensic casework are from the same source. Copyright © 2014 Elsevier B.V. All rights reserved.

Impurity Effects on Charging Mechanism and Energy Storage of Nanoporous Supercapacitors

DOE PAGES

Lian, Cheng; Liu, Kun; Liu, Honglai; ...

2017-06-08

Room-temperature ionic liquids (RTILs) have been widely used as electrolytes to enhance the capacitive performance of electrochemical capacitors also known as supercapacitors. Whereas impurities are ubiquitous in RTILs (e.g., water, alkali salts, and organic solvents), little is known about their influences on the electrochemical behavior of electrochemical devices. In this work, we investigate different impurities in RTILs within the micropores of carbon electrodes via the classical density functional theory (CDFT). We find that under certain conditions impurities can significantly change the charging behavior of electric double layers and the shape of differential capacitance curves even at very low concentrations. Moremore » interestingly, an impurity with a strong affinity to the nanopore can increase the energy density beyond a critical charging potential. As a result, our theoretical predictions provide further understanding of how impurity in RTILs affects the performance of supercapacitors.« less

Impurity gettering in silicon using cavities formed by helium implantation and annealing

DOEpatents

Myers, Jr., Samuel M.; Bishop, Dawn M.; Follstaedt, David M.

1998-01-01

Impurity gettering in silicon wafers is achieved by a new process consisting of helium ion implantation followed by annealing. This treatment creates cavities whose internal surfaces are highly chemically reactive due to the presence of numerous silicon dangling bonds. For two representative transition-metal impurities, copper and nickel, the binding energies at cavities were demonstrated to be larger than the binding energies in precipitates of metal silicide, which constitutes the basis of most current impurity gettering. As a result the residual concentration of such impurities after cavity gettering is smaller by several orders of magnitude than after precipitation gettering. Additionally, cavity gettering is effective regardless of the starting impurity concentration in the wafer, whereas precipitation gettering ceases when the impurity concentration reaches a characteristic solubility determined by the equilibrium phase diagram of the silicon-metal system. The strong cavity gettering was shown to induce dissolution of metal-silicide particles from the opposite side of a wafer.

Impurity gettering in silicon using cavities formed by helium implantation and annealing

DOEpatents

Myers, S.M. Jr.; Bishop, D.M.; Follstaedt, D.M.

1998-11-24

Impurity gettering in silicon wafers is achieved by a new process consisting of helium ion implantation followed by annealing. This treatment creates cavities whose internal surfaces are highly chemically reactive due to the presence of numerous silicon dangling bonds. For two representative transition-metal impurities, copper and nickel, the binding energies at cavities were demonstrated to be larger than the binding energies in precipitates of metal silicide, which constitutes the basis of most current impurity gettering. As a result the residual concentration of such impurities after cavity gettering is smaller by several orders of magnitude than after precipitation gettering. Additionally, cavity gettering is effective regardless of the starting impurity concentration in the wafer, whereas precipitation gettering ceases when the impurity concentration reaches a characteristic solubility determined by the equilibrium phase diagram of the silicon-metal system. The strong cavity gettering was shown to induce dissolution of metal-silicide particles from the opposite side of a wafer. 4 figs.

Long-term evolution of the impurity composition and impurity events with the ITER-like wall at JET

NASA Astrophysics Data System (ADS)

Coenen, J. W.; Sertoli, M.; Brezinsek, S.; Coffey, I.; Dux, R.; Giroud, C.; Groth, M.; Huber, A.; Ivanova, D.; Krieger, K.; Lawson, K.; Marsen, S.; Meigs, A.; Neu, R.; Puetterich, T.; van Rooij, G. J.; Stamp, M. F.; Contributors, JET-EFDA

2013-07-01

This paper covers aspects of long-term evolution of intrinsic impurities in the JET tokamak with respect to the newly installed ITER-like wall (ILW). At first the changes related to the change over from the JET-C to the JET-ILW with beryllium (Be) as the main wall material and tungsten (W) in the divertor are discussed. The evolution of impurity fluxes in the newly installed W divertor with respect to studying material migration is described. In addition, a statistical analysis of transient impurity events causing significant plasma contamination and radiation losses is shown. The main findings comprise a drop in carbon content (×20) (see also Brezinsek et al (2013 J. Nucl. Mater. 438 S303)), low oxygen content (×10) due to the Be first wall (Douai et al 2013 J. Nucl. Mater. 438 S1172-6) as well as the evolution of the material mix in the divertor. Initially, a short period of repetitive ohmic plasmas was carried out to study material migration (Krieger et al 2013 J. Nucl. Mater. 438 S262). After the initial 1600 plasma seconds the material surface composition is, however, still evolving. With operational time, the levels of recycled C are increasing slightly by 20% while the Be levels in the deposition-dominated inner divertor are dropping, hinting at changes in the surface layer material mix made of Be, C and W. A steady number of transient impurity events, consisting of W and constituents of inconel, is observed despite the increase in variation in machine operation and changes in magnetic configuration as well as the auxiliary power increase.

Electronic Structure of p- and n-Type Doping Impurities in Cubic Gallium Nitride

NASA Astrophysics Data System (ADS)

Pentaleri, E. A.; Gubanov, V. A.; Fong, C. Y.; Klein, B. M.

1996-03-01

LMTO-TB calculations were performed to investigate the electronic structure of C, Be, Mg, Si, Zn, and Cd substitutional impurities in cubic GaN (c-GaN). The calculations used 128-site supercells consisting of 64-atoms. Empty spheres of two types occupied the remaining sites. Semi-core Ga 3d states were treated explicitly as valence states. Both amphoteric substitutions were considered for C and Si impurities, while only cation-site substitutions were considered for Be, Mg, Zn, and Cd. All metal impurities formed partially occupied impurity states at the VB edge, which may result in p-type conductivity. C and Si impurities substituted at anion sites form sharp resonances in the gap, and are inactive in creating either p- or n-type carriers. Likewise, cation-site C substitutions introduce to the middle of the band gap strongly localized states that are inactive in carrier formation. Cation-site Si substitutions form an impurity sub-band at the CB edge, leading to n-type conductivity. The DOS at the Fermi level for each impurity-doped c-GaN crystal is used to estimate the most effective p-type doping impurities. The wave-function composition, space, and energy localization is analyzed for different impurities via projections onto the orbital basis and atomic coordinational spheres, and by examining calculated charge-density distributions.

Experimental and Computational Evidence of Highly Active Fe Impurity Sites on the Surface of Oxidized Au for the Electrocatalytic Oxidation of Water in Basic Media

DOE PAGES

Klaus, Shannon; Trotochaud, Lena; Cheng, Mu-Jeng; ...

2015-10-22

Addition of Fe to Ni- and Co-based (oxy)hydroxides has been shown to enhance the activity of these materials for electrochemical oxygen evolution. Here we show that Fe cations bound to the surface of oxidized Au exhibit enhanced oxygen evolution reaction (OER) activity. We find that the OER activity increases with increasing surface concentration of Fe. Density functional theory analysis of the OER energetics reveals that oxygen evolution over Fe cations bound to a hydroxyl-terminated oxidized Au (Fe-Au 2O 3) occurs at an overpotential ~0.3V lower than over hydroxylated Au 2O 3 (0.82V). This finding agrees well with experimental observations andmore » is a consequence of the more optimal binding energetics of OER reaction intermediates at Fe cations bound to the surface of Au 2O 3. These findings suggest that the enhanced OER activity reported recently upon low-potential cycling of Au may be due to surface Fe impurities rather than to "superactive" Au(III) surfaquo species.« less

Classical impurities and boundary Majorana zero modes in quantum chains

NASA Astrophysics Data System (ADS)

Müller, Markus; Nersesyan, Alexander A.

2016-09-01

We study the response of classical impurities in quantum Ising chains. The Z2 degeneracy they entail renders the existence of two decoupled Majorana modes at zero energy, an exact property of a finite system at arbitrary values of its bulk parameters. We trace the evolution of these modes across the transition from the disordered phase to the ordered one and analyze the concomitant qualitative changes of local magnetic properties of an isolated impurity. In the disordered phase, the two ground states differ only close to the impurity, and they are related by the action of an explicitly constructed quasi-local operator. In this phase the local transverse spin susceptibility follows a Curie law. The critical response of a boundary impurity is logarithmically divergent and maps to the two-channel Kondo problem, while it saturates for critical bulk impurities, as well as in the ordered phase. The results for the Ising chain translate to the related problem of a resonant level coupled to a 1d p-wave superconductor or a Peierls chain, whereby the magnetic order is mapped to topological order. We find that the topological phase always exhibits a continuous impurity response to local fields as a result of the level repulsion of local levels from the boundary Majorana zero mode. In contrast, the disordered phase generically features a discontinuous magnetization or charging response. This difference constitutes a general thermodynamic fingerprint of topological order in phases with a bulk gap.

Classical impurity ion confinement in a toroidal magnetized fusion plasma.

PubMed

Kumar, S T A; Den Hartog, D J; Caspary, K J; Magee, R M; Mirnov, V V; Chapman, B E; Craig, D; Fiksel, G; Sarff, J S

2012-03-23

High-resolution measurements of impurity ion dynamics provide first-time evidence of classical ion confinement in a toroidal, magnetically confined plasma. The density profile evolution of fully stripped carbon is measured in MST reversed-field pinch plasmas with reduced magnetic turbulence to assess Coulomb-collisional transport without the neoclassical enhancement from particle drift effects. The impurity density profile evolves to a hollow shape, consistent with the temperature screening mechanism of classical transport. Corroborating methane pellet injection experiments expose the sensitivity of the impurity particle confinement time to the residual magnetic fluctuation amplitude.

Self-assembling of impurity clusters in AlN:(Ga, BV, CV), (BV, CV = P, As; P, Sb; As, Sb)

NASA Astrophysics Data System (ADS)

Elyukhin, V. A.

2015-11-01

The self-assembling conditions of arrays of tetrahedral impurity clusters of two types in zinc blende AlN:(Ga, BV, CV), (BV, CV = P, As; P, Sb; As, Sb) are represented. Doping with one cation and two anion isoelectronic impurities transforms AlN into AlN-rich GaxAl1-xBVyCVzN1-y-z alloy of GaBV, GaCV, GaN, AlBV, AlCV and AlN. The cause of self-assembling is the preference of GaBV, GaCV and AlN bonding over that of GaN, AlBV, AlCV. The conditions are considered from 0 °C to 1000 °C in the dilute and ultra dilute limits for the cation and anion impurities, correspondingly. The temperature ranges between the cluster occurrence and self-assembling completion when the same anion impurities are in clusters are very small. 1P4Ga and 1As4Ga cluster occurrence temperatures are equal, correspondingly, to 797 °C and 736 °C at Ga content 2% and P and As contents 0.01%. 1P4Ga and 1Sb4Ga cluster occurrence temperatures are equal, correspondingly, to 976 °C and 736 °C at the same impurity contents. The cluster densities in AlN:(Ga, As, Sb) are close to those in AlN:(Ga, P, Sb). The results demonstrate that studied semiconductors are promising materials to produce arrays of identical ∼1 nm low band gap objects of two types embedded in the wide band gap matrix.

Investigating the Effect of Impurities on Macromolecule Crystal Growth in Microgravity

NASA Technical Reports Server (NTRS)

Snell, Edward H.; Judge, Russell A.; Crawford, Lisa; Forsythe, Elizabeth L.; Pusey, Marc L.; Sportiello, Michael; Todd, Paul; Bellamy, Henry; Lovelace, Jeff; Cassanto, John M.;

Size, Shape and Impurity Effects on Superconducting critical temperature.

NASA Astrophysics Data System (ADS)

Umeda, Masaki; Kato, Masaru; Sato, Osamu

Bulk superconductors have their own critical temperatures Tc. However, for a nano-structured superconductor, Tc depends on size and shape of the superconductor. Nishizaki showed that the high pressure torsion on bulks of Nb makes Tc higher, because the torsion makes many nano-sized fine grains in the bulks. However the high pressure torsion on bulks of V makes Tc lower, and Nishizaki discussed that the decrease of Tc is caused by impurities in the bulks of V. We studied size, shape, and impurity effects on Tc, by solving the Gor'kov equations, using the finite element method. We found that smaller and narrower superconductors show higher Tc. We found how size and shape affects Tc by studying spacial order parameter distributions and quasi-particle eigen-energies. Also we studied the impurity effects on Tc, and found that Tc decreases with increase of scattering rate by impurities. This work was supported in part of KAKENHI Grant Number JP26400367 and JP16K05460, and program for leading graduate schools of ministry of education, culture, sports, science and technology-Japan.

Modeling of non-stationary local response on impurity penetration in plasma

NASA Astrophysics Data System (ADS)

Tokar, M. Z.; Koltunov, M.

2012-04-01

In fusion devices, strongly localized intensive sources of impurities may arise unexpectedly, e.g., if the wall is excessively demolished by hot plasma particles, or can be created deliberately through impurity seeding. The spreading of impurities from such sources both along and perpendicular to the magnetic field is affected by coulomb collisions with background particles, ionization, acceleration by electric field, etc. Simultaneously, the plasma itself can be significantly disturbed by these interactions. To describe self-consistently the impurity spreading process and the plasma response, three-dimensional fluid equations for the particle, parallel momentum, and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solutions in principal details: the maximum densities of impurity ions of different charges, the dimensions both along and across the magnetic field of the shells occupied by these particles, the characteristic temperatures of all plasma components, and the densities of the main ions and electrons in different shells. The results of modeling for penetration of lithium singly charged particles in tokamak edge plasma are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures, implying an outstanding role of coulomb collisions between main and impurity ions, is proposed.

Magnetocaloric properties of distilled gadolinium: Effects of structural inhomogeneity and hydrogen impurity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burkhanov, G. S.; Kolchugina, N. B.; Chzhan, V. B.

2014-06-16

High-purity Gd prepared by distillation is a structurally inhomogeneous system consisting of needle-shaped crystals of cross section 0.5–2.5 μm with near-c-axis orientation embedded in a matrix of nanosized (30–100 nm) grains. By measuring the magnetocaloric effect (MCE) directly, we find that the MCE values differ markedly for the plate-shaped samples cut out of a distillate along and perpendicular to the crystals. The effect of small controlled amounts of impurity (hydrogen) on the properties of distilled Gd is further studied. We observe opposite trends in the MCE response to hydrogen charging with respect to the crystal's orientation within the samples and discuss mechanismsmore » interrelating the unique structural morphology with the impurity behavior. As an overall assessment, the Curie temperatures of α-GdH{sub x} solid solutions increase from 291 K up to 294 K when increasing hydrogen concentration x from 0 to 0.15. Hydrogenation is found to broaden the ferromagnetic-to-paramagnetic phase transition. Hydrogen-containing specimens demonstrate reversibility of MCE at these temperatures.« less

Electrophobic interaction induced impurity clustering in metals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Hong-Bo; Wang, Jin-Long; Jiang, W.

2016-10-01

We introduce the concept of electrophobic interaction, analogous to hydrophobic interaction, for describing the behavior of impurity atoms in a metal, a 'solvent of electrons'. We demonstrate that there exists a form of electrophobic interaction between impurities with closed electron shell structure, which governs their dissolution behavior in a metal. Using He, Be and Ar as examples, we predict by first-principles calculations that the electrophobic interaction drives He, Be or Ar to form a close-packed cluster with a clustering energy that follows a universal power-law scaling with the number of atoms (N) dissolved in a free electron gas, as wellmore » as W or Al lattice, as Ec is proportional to (N2/3-N). This new concept unifies the explanation for a series of experimental observations of close-packed inert-gas bubble formation in metals, and significantly advances our fundamental understanding and capacity to predict the solute behavior of impurities in metals, a useful contribution to be considered in future material design of metals for nuclear, metallurgical, and energy applications.« less

Efficient design and verification of diagnostics for impurity transport experiments.

PubMed

Chilenski, M A; Greenwald, M J; Marzouk, Y M; Rice, J E; White, A E

2018-01-01

Recent attempts to measure impurity transport in Alcator C-Mod using an x-ray imaging crystal spectrometer and laser blow-off impurity injector have failed to yield unique reconstructions of the transport coefficient profiles. This paper presents a fast, linearized model which was constructed to estimate diagnostic requirements for impurity transport experiments. The analysis shows that the spectroscopic diagnostics on Alcator C-Mod should be capable of inferring simple profiles of impurity diffusion D Z and convection V Z accurate to better than ±10% uncertainty, suggesting that the failure to infer unique D Z and V Z from experimental data is attributable to an inadequate analysis procedure rather than the result of insufficient diagnostics. Furthermore, the analysis reveals that even a modest spatial resolution can overcome a low time resolution. This approach can be adapted to design and verify diagnostics for transport experiments on any magnetic confinement device.

Volume dependence of N-body bound states

NASA Astrophysics Data System (ADS)

König, Sebastian; Lee, Dean

2018-04-01

We derive the finite-volume correction to the binding energy of an N-particle quantum bound state in a cubic periodic volume. Our results are applicable to bound states with arbitrary composition and total angular momentum, and in any number of spatial dimensions. The only assumptions are that the interactions have finite range. The finite-volume correction is a sum of contributions from all possible breakup channels. In the case where the separation is into two bound clusters, our result gives the leading volume dependence up to exponentially small corrections. If the separation is into three or more clusters, there is a power-law factor that is beyond the scope of this work, however our result again determines the leading exponential dependence. We also present two independent methods that use finite-volume data to determine asymptotic normalization coefficients. The coefficients are useful to determine low-energy capture reactions into weakly bound states relevant for nuclear astrophysics. Using the techniques introduced here, one can even extract the infinite-volume energy limit using data from a single-volume calculation. The derived relations are tested using several exactly solvable systems and numerical examples. We anticipate immediate applications to lattice calculations of hadronic, nuclear, and cold atomic systems.

Quantum interference on electron scattering in graphene by carbon impurities in underlying h -BN

NASA Astrophysics Data System (ADS)

Kaneko, Tomoaki; Koshino, Mikito; Saito, Riichiro

2017-03-01

Electronic structures and transport properties of graphene on h -BN with carbon impurities are investigated by first-principles calculation and the tight-binding model. We show that the coupling between the impurity level and the graphene's Dirac cone sensitively depends on the impurity position, and in particular, it nearly vanishes when the impurity is located right below the center of the six membered ring of graphene. The Bloch phase factor at the Brillouin zone edge plays a decisive role in the cancellation of the hopping integrals. The impurity position dependence on the electronic structures of graphene on h -BN is investigated by the first-principles calculation, and its qualitative feature is well explained by a tight-binding model with graphene and a single impurity site. We also propose a simple one-dimensional chain-impurity model to analytically describe the role of the quantum interference in the position-dependent coupling.

Analysis of the Effects of Impurities in Silicon. [to determine solar cell efficiency

NASA Technical Reports Server (NTRS)

Wohlgemuth, J. H.; Lafky, W. M.; Burkholder, J. H.

1979-01-01

A solar cell fabrication and analysis program to determine the effects on the resultant solar cell efficiency of impurities incorporated into silicon is conducted. Flight quality technologies and quality assurance are employed to assure that variations in cell performance are due to the impurities incorporated in the silicon. The type and level of impurity doping in each test lot is given and the mechanism responsible for the degradation of cell performance is identified and correlated to the doped impurities.

In-situ observation of impurity diffusion boundary layer in silicon Czochralski growth

NASA Astrophysics Data System (ADS)

Kakimoto, Koichi; Eguchi, Minoru; Watanabe, Hisao; Hibiya, Taketoshi

1990-01-01

In-situ observation of the impurity diffusion boundary layer during single crystal growth of indium-doped silicon was carried out by X-ray radiography. The difference in the transmitted X-ray image compared with molten silicon just beneath the crystal-melt interface was attributed to the concentration of indium impurities having a larger absorption coefficient. The intensity profile of the transmitted X-ray can be reproduced by a transmittance calculation that considers the meniscus shape and impurity distribution. The impurity distribution profile near the crystal-melt interface was estimated using the Burton-Prim-Slichter (BPS) equation. The observed impurity diffusion boundary layer thickness was about 0.5 mm. It was found that the boundary layer thickness was not constant in the radial direction, which cannot be explained by the BPS theory, since it is based on a one-dimensional calculation.

Effects of system-bath coupling on a photosynthetic heat engine: A polaron master-equation approach

NASA Astrophysics Data System (ADS)

Qin, M.; Shen, H. Z.; Zhao, X. L.; Yi, X. X.

2017-07-01

Stimulated by suggestions of quantum effects in energy transport in photosynthesis, the fundamental principles responsible for the near-unit efficiency of the conversion of solar to chemical energy became active again in recent years. Under natural conditions, the formation of stable charge-separation states in bacteria and plant reaction centers is strongly affected by the coupling of electronic degrees of freedom to a wide range of vibrational motions. These inspire and motivate us to explore the effects of the environment on the operation of such complexes. In this paper, we apply the polaron master equation, which offers the possibilities to interpolate between weak and strong system-bath coupling, to study how system-bath couplings affect the exciton-transfer processes in the Photosystem II reaction center described by a quantum heat engine (QHE) model over a wide parameter range. The effects of bath correlation and temperature, together with the combined effects of these factors are also discussed in detail. We interpret these results in terms of noise-assisted transport effect and dynamical localization, which correspond to two mechanisms underpinning the transfer process in photosynthetic complexes: One is resonance energy transfer and the other is the dynamical localization effect captured by the polaron master equation. The effects of system-bath coupling and bath correlation are incorporated in the effective system-bath coupling strength determining whether noise-assisted transport effect or dynamical localization dominates the dynamics and temperature modulates the balance of the two mechanisms. Furthermore, these two mechanisms can be attributed to one physical origin: bath-induced fluctuations. The two mechanisms are manifestations of the dual role played by bath-induced fluctuations depending on the range of parameters. The origin and role of coherence are also discussed. It is the constructive interplay between noise and coherent dynamics, rather

The Influence of Impurities and Metallic Capping Layers on the Microstructure of Copper Interconnects

NASA Astrophysics Data System (ADS)

Rizzolo, Michael

As copper interconnects have scaled to ever smaller dimensions on semiconductor devices, the microstructure has become increasingly detrimental for performance and reliability. Small grains persist in interconnects despite annealing at high temperatures, leading to higher line resistance and more frequent electromigration-induced failures. Conventionally, it was believed that impurities from the electrodeposition pinned grain growth, but limitations in analytical techniques meant the effect was inferred rather than observed. Recent advances in analytical techniques, however, have enabled this work to quantify impurity content, location, and diffusion in relation to microstructural changes in electroplated copper. Surface segregation of impurities during the initial burst of grain growth was investigated. After no surface segregation was observed, a microfluidic plating cell was constructed to plate multilayer films with regions of intentionally high and low impurity concentrations to determine if grain growth could be pinned by the presence of impurities; it was not. An alternate mechanism for grain boundary pinning based on the texture of the seed layer is proposed, supported by time-resolved transmission electron microscopy and transmission electron backscatter diffraction data. The suggested model posits that the seed in narrow features has no preferred orientation, which results in rapid nucleation of subsurface grains in trench regions prior to recrystallization from the overburden down. These rapidly growing grains are able to block off several trenches from the larger overburden grains, inhibiting grain growth in narrow features. With this knowledge in hand, metallic capping layers were employed to address the problematic microstructure in 70nm lines. The capping layers (chromium, nickel, zinc, and tin) were plated on the copper overburden prior to annealing to manipulate the stress gradient and microstructural development during annealing. It appeared that

Impact of the Injection Protocol on an Impurity's Stationary State

NASA Astrophysics Data System (ADS)

Gamayun, Oleksandr; Lychkovskiy, Oleg; Burovski, Evgeni; Malcomson, Matthew; Cheianov, Vadim V.; Zvonarev, Mikhail B.

2018-06-01

We examine stationary-state properties of an impurity particle injected into a one-dimensional quantum gas. We show that the value of the impurity's end velocity lies between zero and the speed of sound in the gas and is determined by the injection protocol. This way, the impurity's constant motion is a dynamically emergent phenomenon whose description goes beyond accounting for the kinematic constraints of the Landau approach to superfluidity. We provide exact analytic results in the thermodynamic limit and perform finite-size numerical simulations to demonstrate that the predicted phenomena are within the reach of the ultracold gas experiments.

Interconversion of two GDP-bound conformations and their selection in an Arf-family small G protein.

PubMed

Okamura, Hideyasu; Nishikiori, Masaki; Xiang, Hongyu; Ishikawa, Masayuki; Katoh, Etsuko

2011-07-13

ADP-ribosylation factor (Arf) and other Arf-family small G proteins participate in many cellular functions via their characteristic GTP/GDP conformational cycles, during which a nucleotide(∗)Mg(2+)-binding site communicates with a remote N-terminal helix. However, the conformational interplay between the nucleotides, the helix, the protein core, and Mg(2+) has not been fully delineated. Herein, we report a study of the dynamics of an Arf-family protein, Arl8, under various conditions by means of NMR relaxation spectroscopy. The data indicated that, when GDP is bound, the protein core, which does not include the N-terminal helix, reversibly transition between an Arf-family GDP form and another conformation that resembles the Arf-family GTP form. Additionally, we found that the N-terminal helix and Mg(2+), respectively, stabilize the aforementioned former and latter conformations in a population-shift manner. Given the dynamics of the conformational changes, we can describe the Arl8 GTP/GDP cycle in terms of an energy diagram. Copyright © 2011 Elsevier Ltd. All rights reserved.

Level Anticrossing of Impurity States in Semiconductor Nanocrystals

PubMed Central

Baimuratov, Anvar S.; Rukhlenko, Ivan D.; Turkov, Vadim K.; Ponomareva, Irina O.; Leonov, Mikhail Yu.; Perova, Tatiana S.; Berwick, Kevin; Baranov, Alexander V.; Fedorov, Anatoly V.

2014-01-01

The size dependence of the quantized energies of elementary excitations is an essential feature of quantum nanostructures, underlying most of their applications in science and technology. Here we report on a fundamental property of impurity states in semiconductor nanocrystals that appears to have been overlooked—the anticrossing of energy levels exhibiting different size dependencies. We show that this property is inherent to the energy spectra of charge carriers whose spatial motion is simultaneously affected by the Coulomb potential of the impurity ion and the confining potential of the nanocrystal. The coupling of impurity states, which leads to the anticrossing, can be induced by interactions with elementary excitations residing inside the nanocrystal or an external electromagnetic field. We formulate physical conditions that allow a straightforward interpretation of level anticrossings in the nanocrystal energy spectrum and an accurate estimation of the states' coupling strength. PMID:25369911

Polaron physics and crossover transition in magnetite probed by pressure-dependent infrared spectroscopy.

PubMed

Ebad-Allah, J; Baldassarre, L; Sing, M; Claessen, R; Brabers, V A M; Kuntscher, C A

2013-01-23

The optical properties of magnetite at room temperature were studied by infrared reflectivity measurements as a function of pressure up to 8 GPa. The optical conductivity spectrum consists of a Drude term, two sharp phonon modes, a far-infrared band at around 600 cm(-1) and a pronounced mid-infrared absorption band. With increasing pressure both absorption bands shift to lower frequencies and the phonon modes harden in a linear fashion. Based on the shape of the MIR band, the temperature dependence of the dc transport data, and the occurrence of the far-infrared band in the optical conductivity spectrum, the polaronic coupling strength in magnetite at room temperature should be classified as intermediate. For the lower energy phonon mode an abrupt increase of the linear pressure coefficient occurs at around 6 GPa, which could be attributed to minor alterations of the charge distribution among the different Fe sites.

Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

NASA Astrophysics Data System (ADS)

Li, Shuai; Wang, Chen; Zheng, Shi-Han; Wang, Rui-Qiang; Li, Jun; Yang, Mou

2018-04-01

The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.

Dynamical signatures of bound states in waveguide QED

NASA Astrophysics Data System (ADS)

Sánchez-Burillo, E.; Zueco, D.; Martín-Moreno, L.; García-Ripoll, J. J.

2017-08-01

We study the spontaneous decay of an impurity coupled to a linear array of bosonic cavities forming a single-band photonic waveguide. The average frequency of the emitted photon is different from the frequency for single-photon resonant scattering, which perfectly matches the bare frequency of the excited state of the impurity. We study how the energy of the excited state of the impurity influences the spatial profile of the emitted photon. The farther the energy is from the middle of the photonic band, the farther the wave packet is from the causal limit. In particular, if the energy lies in the middle of the band, the wave packet is localized around the causal limit. Besides, the occupation of the excited state of the impurity presents a rich dynamics: it shows an exponential decay up to intermediate times, this is followed by a power-law tail in the long-time regime, and it finally reaches an oscillatory stationary regime. Finally, we show that this phenomenology is robust under the presence of losses, both in the impurity and in the cavities.

The Question of Impurities in Macromolecule Crystal Quality Improvement in Microgravity

NASA Technical Reports Server (NTRS)

Judge, Russell A.; Snell, Edward H.; Pusey, Marc L.; Sportiello, Michael G.; Todd, Paul; Bellamy, Henry; Borgstahl, Gloria E.; Pokros, Matthew; Cassanto, John M.

2000-01-01

While macromolecule impurities may affect crystal size and morphology the over-riding question is how do macromolecule impurities effect crystal X-ray quality and diffraction resolution. In the case of chicken egg white lysozyme previous researchers have reported that crystals grown in the presence of ovalbumin, ovotransferrin, and turkey egg white lysozyme show no difference in diffraction resolution compared to those grown in pure solutions. One impurity however, a naturally occurring lysozyme dimer, does negatively impact the X-ray crystal properties. For this impurity it has been reported that crystal quality improvement in microgravity may be due to improved impurity partitioning during crystallization. In this study we have examined the incorporation of the dimer into lysozyme crystals, both on the ground and in microgravity experiments, and have performed detailed X-ray analysis of the crystals using a new technique for finely probing the mosaicity of the crystal at the Stanford Synchrotron Radiation Laboratory. Dimer partitioning was not significantly different in microgravity compared to the ground based experiments, although it is significantly better than that previously reported in microgravity. Mosaicity analysis of pure crystals, 1422 indexed reflections (microgravity) and 752 indexed reflections (ground), gave average results of 0.0066 and 0.0092 degrees (FWHM) respectively. The microgravity crystals also provided an increased signal to noise. Dimer incorporation increased the average mosaicity in microgravity but not on the ground. However, dimer incorporation did greatly reduce the resolution limit in both ground and microgravity grown crystals. The data is being treated anisotropically to explore these effects. These results indicate that impurity effects in microgravity are complex and that the conditions or techniques employed may greatly affect the role of impurities.

PROCESS FOR RECOVERY OF URANIUM VALUES FROM IMPURE SOLUTIONS THEREOF

DOEpatents

Kilner, S.B.

1959-11-01

A process is presented for the recovery of uraninm values from impure solutions which are obtained, for example, by washing residual uranium salt or uranium metal deposits from stainless steel surfaces using an aqueous or certain acidic aqueous solutions. The solutions include uranyl and oxidized iron, chromium, nickel, and copper ions and may contain manganese, zinc, and silver ions. In accordance with one procedure. the uranyl ions are reduced to the uranous state, and the impurity ions are complexed with cyanide under acidic conditions. The solution is then treated with ammonium hydroxide or alkali metal hydroxide to precipitate uranous hydroxide away from the complexed impurity ions in the solution. Alternatively, an excess of alkali metal cyanide is added to the reduced solution until the solution becomes sufficiently alkaline for the uranons hydroxide to precipitate. An essential feature in operating the process is in maintaining the pH of the solution sufficiently acid during the complexing operation to prevent the precipitation of the impurity metal hydroxides.

Dominant source of disorder in graphene: charged impurities or ripples?

NASA Astrophysics Data System (ADS)

Fan, Zheyong; Uppstu, Andreas; Harju, Ari

2017-06-01

Experimentally produced graphene sheets exhibit a wide range of mobility values. Both extrinsic charged impurities and intrinsic ripples (corrugations) have been suggested to induce long-range disorder in graphene and could be a candidate for the dominant source of disorder. Here, using large-scale molecular dynamics and quantum transport simulations, we find that the hopping disorder and the gauge and scalar potentials induced by the ripples are short-ranged, in strong contrast with predictions by continuous models, and the transport fingerprints of the ripple disorder are very different from those of charged impurities. We conclude that charged impurities are the dominant source of disorder in most graphene samples, whereas scattering by ripples is mainly relevant in the high carrier density limit of ultraclean graphene samples (with a charged impurity concentration less than about 10 ppm) at room and higher temperatures. Our finding is valuable to theoretical modelling of transport properties of not only graphene, but also other two-dimensional materials, as the thermal ripples are universal.

Low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene

NASA Astrophysics Data System (ADS)

Hu, Bo

2015-08-01

Based on semiclassical Boltzamnn transport theory in random phase approximation, we develop a theoretical model to investigate low-temperature carrier transport properties in relatively high doped bilayer graphene. In the presence of both electron-hole puddles and band gap induced by charged impurities, we calculate low-temperature charged impurity scattering-limited conductivity in relatively high doped bilayer graphene. Our calculated conductivity results are in excellent agreement with published experimental data in all compensated gate voltage regime of study by using potential fluctuation parameter as only one free fitting parameter, indicating that both electron-hole puddles and band gap induced by charged impurities play an important role in carrier transport. More importantly, we also find that the conductivity not only depends strongly on the total charged impurity density, but also on the top layer charged impurity density, which is different from that obtained by neglecting the opening of band gap, especially for bilayer graphene with high top layer charged impurity density.

Effects of alloying and transmutation impurities on stability and mobility of helium in tungsten under a fusion environment

NASA Astrophysics Data System (ADS)

Wu, Xuebang; Kong, Xiang-Shan; You, Yu-Wei; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Wang, Zhiguang

2013-07-01

The behaviour of helium in metals is particularly significant in fusion research due to the He-induced degradation of materials. A small amount of impurities introduced either by intentional alloying or by transmutation reactions, will interact with He and lead the microstructure and mechanical properties of materials to change. In this paper, we present the results of first-principles calculations on the interactions of He with impurities and He diffusion around them in tungsten (W), including the interstitials Be, C, N, O, and substitutional solutes Re, Ta, Tc, Nb, V, Os, Ti, Si, Zr, Y and Sc. We find that the trapping radii of interstitial atoms on He are much larger than those of substitutional solutes. The binding energies between the substitutional impurities and He increase linearly with the relative charge densities at the He occupation site, indicating that He atoms easily aggregate at the low charge density site. The sequence of diffusion energy barriers of He around the possible alloying elements is Ti > V > Os > Ta > Re. The present results suggest that Ta might be chosen as a relatively suitable alloying element compared with other possible ones.

Fermi-edge transmission resonance in graphene driven by a single Coulomb impurity.

PubMed

Karnatak, Paritosh; Goswami, Srijit; Kochat, Vidya; Pal, Atindra Nath; Ghosh, Arindam

2014-07-11

The interaction between the Fermi sea of conduction electrons and a nonadiabatic attractive impurity potential can lead to a power-law divergence in the tunneling probability of charge through the impurity. The resulting effect, known as the Fermi edge singularity (FES), constitutes one of the most fundamental many-body phenomena in quantum solid state physics. Here we report the first observation of FES for Dirac fermions in graphene driven by isolated Coulomb impurities in the conduction channel. In high-mobility graphene devices on hexagonal boron nitride substrates, the FES manifests in abrupt changes in conductance with a large magnitude ≈e(2)/h at resonance, indicating total many-body screening of a local Coulomb impurity with fluctuating charge occupancy. Furthermore, we exploit the extreme sensitivity of graphene to individual Coulomb impurities and demonstrate a new defect-spectroscopy tool to investigate strongly correlated phases in graphene in the quantum Hall regime.

Occurrence and Characterization Microstructure of Iron Impurities in Halloysite.

PubMed

Liu, Rong; Yan, Chunjie; Wang, Hongquan; Xiao, Guoqi; Tu, Dong

2015-09-01

The quality of the clays and over all halloysite are mostly associated with minor amounts of ferruginous impurities content, since this element gives an undesirable reddish color to the halloysite mineral. Hence, finding out the modes of occurrence of iron in halloysite is of prime importance in the value addition and optimum utilization of halloysite. In order to analyze the occurrence of iron impurities in halloysite, Transmission Electron Microscopy (TEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) were combined with wet chemical analysis methods to study the low-grade halloysite. The results indicated that the mineral phases of iron impurities in the concentrates are mainly composed of amounts of magnetite, goethite and hematite. Two types of occurrences for iron impurities have been found. One is single crystalline mineral consist in the halloysite, which contains three different phases of Goethite FeO(OH) (44.75%), Magnetite Fe3O4 (27.43%) and Hematite Fe2O3 (31.96%). The other is amorphous Fe-Al-Si glial materials. This study is of significance in the theoretical research on the halloysite mineralogy and in the developmental practice of halloysite in coal measures.

Spectroscopic characterization and quantitative determination of atorvastatin calcium impurities by novel HPLC method

NASA Astrophysics Data System (ADS)

Gupta, Lokesh Kumar

2012-11-01

Seven process related impurities were identified by LC-MS in the atorvastatin calcium drug substance. These impurities were identified by LC-MS. The structure of impurities was confirmed by modern spectroscopic techniques like 1H NMR and IR and physicochemical studies conducted by using synthesized authentic reference compounds. The synthesized reference samples of the impurity compounds were used for the quantitative HPLC determination. These impurities were detected by newly developed gradient, reverse phase high performance liquid chromatographic (HPLC) method. The system suitability of HPLC analysis established the validity of the separation. The analytical method was validated according to International Conference of Harmonization (ICH) with respect to specificity, precision, accuracy, linearity, robustness and stability of analytical solutions to demonstrate the power of newly developed HPLC method.

Impurity mixing and radiation asymmetry in massive gas injection simulations of DIII-D

DOE Office of Scientific and Technical Information (OSTI.GOV)

Izzo, V. A.

Simulations of neon massive gas injection into DIII-D are performed with the 3D MHD code NIMROD. The poloidal and toroidal distribution of the impurity source is varied. This report will focus on the effects of the source variation on impurity mixing and radiated power asymmetry. Even toroidally symmetric impurity injection is found to produce asymmetric radiated power due to asymmetric convective heat flux produced by the 1/1 mode. When the gas source is toroidally localized, the phase relationship between the mode and the source location is important, affecting both radiation peaking and impurity mixing. Under certain circumstances, a single, localizedmore » gas jet could produce better radiation symmetry during the disruption thermal quench than evenly distributed impurities.« less

Impurities Removal in Seawater to Optimize the Magnesium Extraction

NASA Astrophysics Data System (ADS)

Natasha, N. C.; Firdiyono, F.; Sulistiyono, E.

2017-02-01

Magnesium extraction from seawater is promising way because magnesium is the second abundant element in seawater and Indonesia has the second longest coastline in the world. To optimize the magnesium extraction, the impurities in seawater need to be eliminated. Evaporation and dissolving process were used in this research to remove the impurities especially calcium in seawater. Seawater which has been evaporated from 100 ml to 50 ml was dissolved with variations solution such as oxalic acid and ammonium bicarbonate. The solution concentration is 100 g/l and it variations are 2 ml, 4 ml, 6 ml, 8 ml, 10 ml, 20 ml, 30 ml, 40 ml and 50 ml. This step will produce precipitate and filtrate then it will be analysed to find out the result of this process. The precipitate was analysed by X-ray Diffraction (XRD) and Scanning Electron Microscope (SEM) but the filtrate was analysed by Inductively Coupled Plasma (ICP). XRD analysis shows that calcium oxalate and calcium carbonate were formed and ICP analysis shows that the remaining calcium in seawater using oxalic acid is about 0.01% and sodium 0.14% but when using ammonium bicarbonate the remaining calcium is 2.5% and sodium still more than 90%. The results show that both oxalic acid and ammonium bicarbonate can remove the impurities but when using oxalic acid, not only the impurities but also magnesium was precipitated. The conclusion of this research is the best solution to remove the impurities in seawater without precipitate the magnesium is using ammonium bicarbonate.

Profiling indomethacin impurities using high-performance liquid chromatography and nuclear magnetic resonance.

PubMed

Hess, S; Teubert, U; Ortwein, J; Eger, K

2001-12-01

The anti-inflammatory drug indomethacin was investigated regarding new related impurities. Therefore, related substances 2-9 were prepared by independent synthesis and physicochemically characterized. To determine indomethacin and its related substances, a new HPLC-UV method was developed and validated. Indomethacin and its impurities were eluted on a C(18) column with a mobile phase consisting of methanol and an aqueous solution of 0.2% phosphoric acid at a flow rate of 1.5 ml/min and were quantified by UV detection at 320 nm. Overall, the HPLC-UV method was simple and reliable for the detection of eight impurities in indomethacin. In addition to the HPLC-UV method, 1H nuclear magnetic resonance (NMR) was used to investigate indomethacin regarding impurities. For that purpose, related substances 2-9 were systematically added to indomethacin and investigated. The NMR method was found to be very useful for the identification of impurities in bulk substance without prior separation. Both HPLC-UV and NMR were used to analyze 38 batches of indomethacin available on the European market. The outcome was that 42% of the batches did not meet the compendial requirements although they met the specifications of current compendial methods. Some batches contained the previously undescribed impurity 8, while other batches contained by-products from two distinct synthetic routes. The methods presented herein are important contributions to the ongoing efforts to reduce impurities and therefore the risk of adverse side-effects in drugs that are no longer under patent protection.

Illustration of a simple and versatile scheme for reversing enantiomeric elution order and facilitating enantiomeric impurity determination in capillary electrophoresis.

PubMed

Magnusson, Jeanette; Wan, Hong; Blomberg, Lars G

2002-09-01

Determination of enantiomeric purity is most often done under overload conditions, which leads to deformed peaks. In general, the best resolutions are obtained when the small peak appears before the large peak in the electropherogram. To be able to determine the R(+)-impurity in the S(-)-form as well as the S(-)-impurity in the R(+)-form the elution orders have to be reversed. The present paper describes reversal of enantiomeric elution order for the basic analyte propranolol and the acidic analyte ibuprofen. For propranolol, a charged heptakis-(6-sulfo)-beta-cyclodextrin (CD) is used in the background electrolyte. For ibuprofen, a mix of the charged heptakis-(6-sulfo)-beta-CD and the uncharged heptakis-(2,3,6-tri-O-methyl)-beta-CD is used in the background electrolyte. The use of a coated capillary and reversal of the polarity shift the elution order, buffer composition is unchanged in both cases. The enantiomers of propranolol and ibuprofen are well separated on both the coated and uncoated capillaries. Detection limits of enantiomer impurities are investigated using spiked samples of both propranolol and ibuprofen.

Local nature of impurity induced spin-orbit torques

NASA Astrophysics Data System (ADS)

Nikolaev, Sergey; Kalitsov, Alan; Chshiev, Mairbec; Mryasov, Oleg

Spin-orbit torques are of a great interest due to their potential applications for spin electronics. Generally, it originates from strong spin orbit coupling of heavy 4d/5d elements and its mechanism is usually attributed either to the Spin Hall effect or Rashba spin-orbit coupling. We have developed a quantum-mechanical approach based on the non-equilibrium Green's function formalism and tight binding Hamiltonian model to study spin-orbit torques and extended our theory for the case of extrinsic spin-orbit coupling induced by impurities. For the sake of simplicity, we consider a magnetic material on a two dimensional lattice with a single non-magnetic impurity. However, our model can be easily extended for three dimensional layered heterostructures. Based on our calculations, we present the detailed analysis of the origin of local spin-orbit torques and persistent charge currents around the impurity, that give rise to spin-orbit torques even in equilibrium and explain the existence of anisotropy.

Impurity transport and bulk ion flow in a mixed collisionality stellarator plasma

NASA Astrophysics Data System (ADS)

Newton, S. L.; Helander, P.; Mollén, A.; Smith, H. M.

2017-10-01

The accumulation of impurities in the core of magnetically confined plasmas, resulting from standard collisional transport mechanisms, is a known threat to their performance as fusion energy sources. Whilst the axisymmetric tokamak systems have been shown to benefit from the effect of temperature screening, that is an outward flux of impurities driven by the temperature gradient, impurity accumulation in stellarators was thought to be inevitable, driven robustly by the inward pointing electric field characteristic of hot fusion plasmas. We have shown in Helander et al. (Phys. Rev. Lett., vol. 118, 2017a, 155002) that such screening can in principle also appear in stellarators, in the experimentally relevant mixed collisionality regime, where a highly collisional impurity species is present in a low collisionality bulk plasma. Details of the analytic calculation are presented here, along with the effect of the impurity on the bulk ion flow, which will ultimately affect the bulk contribution to the bootstrap current.

Electro-migration of impurities in TlBr

NASA Astrophysics Data System (ADS)

Kim, Ki Hyun; Kim, Eunlim; Kim, H.; Tappero, R.; Bolotnikov, A. E.; Camarda, G. S.; Hossain, A.; Cirignano, L.; James, R. B.

2013-10-01

We observed the electro-migration of Cu, Ag, and Au impurities that exist in positive-ion states in TlBr detectors under electric field strengths typically used for device operation. The migration occurred predominantly through bulk- and specific-channels, which are presumed to be a network of grain and sub-grain boundaries. The electro-migration velocity of Cu, Ag, and Au in TlBr is about 4-8 × 10-8 cm/s at room temperature under an electric field of 500-800 V/mm. The instability and polarization effects of TlBr detectors might well be correlated with the electro-migration of residual impurities in TlBr, which alters the internal electric field over time. The effect may also have been due to migration of the electrode material itself, which would allow for the possibility of a better choice for contact material and for depositing an effective diffusion barrier. From our findings, we suggest that applying our electro-migration technique for purifying material is a promising new way to remove electrically active metallic impurities in TlBr crystals, as well as other materials.

Calculations of neoclassical impurity transport in stellarators

NASA Astrophysics Data System (ADS)

Mollén, Albert; Smith, Håkan M.; Langenberg, Andreas; Turkin, Yuriy; Beidler, Craig D.; Helander, Per; Landreman, Matt; Newton, Sarah L.; García-Regaña, José M.; Nunami, Masanori

2017-10-01

The new stellarator Wendelstein 7-X has finished the first operational campaign and is restarting operation in the summer 2017. To demonstrate that the stellarator concept is a viable candidate for a fusion reactor and to allow for long pulse lengths of 30 min, i.e. ``quasi-stationary'' operation, it will be important to avoid central impurity accumulation typically governed by the radial neoclassical transport. The SFINCS code has been developed to calculate neoclassical quantities such as the radial collisional transport and the ambipolar radial electric field in 3D magnetic configurations. SFINCS is a cutting-edge numerical tool which combines several important features: the ability to model an arbitrary number of kinetic plasma species, the full linearized Fokker-Planck collision operator for all species, and the ability to calculate and account for the variation of the electrostatic potential on flux surfaces. In the present work we use SFINCS to study neoclassical impurity transport in stellarators. We explore how flux-surface potential variations affect the radial particle transport, and how the radial electric field is modified by non-trace impurities and flux-surface potential variations.

Midbond basis functions for weakly bound complexes

NASA Astrophysics Data System (ADS)

Shaw, Robert A.; Hill, J. Grant

2018-06-01

Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedied by placing a small number of functions in the region between molecules in the complex. We present compact sets of optimised midbond functions for a range of complexes involving noble gases, alkali metals and small molecules for use in high accuracy coupled -cluster calculations, along with a more robust procedure for their optimisation. It is shown that excellent results are possible with double-zeta quality orbital basis sets when a few midbond functions are added, improving both the interaction energy and the equilibrium bond lengths of a series of noble gas dimers by 47% and 8%, respectively. When used in conjunction with explicitly correlated methods, near complete basis set limit accuracy is readily achievable at a fraction of the cost that using a large basis would entail. General purpose auxiliary sets are developed to allow explicitly correlated midbond function studies to be carried out, making it feasible to perform very high accuracy calculations on weakly bound complexes.

Role Of Impurities On Deformation Of HCP Crystal: A Multi-Scale Approach

NASA Astrophysics Data System (ADS)

Bhatia, Mehul Anoopkumar

Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10- 10}) or activates another slip system ((0001), {10-11}). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility

Fe(II) sorption on pyrophyllite: Effect of structural Fe(III) (impurity) in pyrophyllite on nature of layered double hydroxide (LDH) secondary mineral formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Starcher, Autumn N.; Li, Wei; Kukkadapu, Ravi K.

Fe(II)-Al(III)-LDH (layered double hydroxide) phases have been shown to form from reactions of aqueous Fe(II) with Fe-free Al-bearing minerals (phyllosilicate/clays and Al-oxides). To our knowledge, the effect of small amounts of structural Fe(III) impurities in “neutral” clays on such reactions, however, were not studied. In this study to understand the role of structural Fe(III) impurity in clays, laboratory batch studies with pyrophyllite (10 g/L), an Al-bearing phyllosilicate, containing small amounts of structural Fe(III) impurities and 0.8 mM and 3 mM Fe(II) (both natural and enriched in 57Fe) were carried out at pH 7.5 under anaerobic conditions (4% H2 – 96%more » N2 atmosphere). Samples were taken up to 4 weeks for analysis by Fe-X-ray absorption spectroscopy and 57Fe Mössbauer spectroscopy. In addition to the precipitation of Fe(II)-Al(III)-LDH phases as observed in earlier studies with pure minerals (no Fe(III) impurities in the minerals), the analyses indicated formation of small amounts of Fe(III) containing solid(s), most probably hybrid a Fe(II)-Al(III)/Fe(III)-LDH phase. The mechanism of Fe(II) oxidation was not apparent but most likely was due to interfacial electron transfer from the sorbed Fe(II) to the structural Fe(III) and/or surface-sorption-induced electron-transfer from the sorbed Fe(II) to the clay lattice. Increase in the Fe(II)/Al ratio of the LDH with reaction time further indicated the complex nature of the samples. This research provides evidence for the formation of both Fe(II)-Al(III)-LDH and Fe(II)-Fe(III)/Al(III)-LDH-like phases during reactions of Fe(II) in systems that mimic the natural environments. Better understanding Fe phase formation in complex laboratory studies will improve models of natural redox systems.« less

Investigation of impurity confinement in lower hybrid wave heated plasma on EAST tokamak

NASA Astrophysics Data System (ADS)

Xu, Z.; Wu, Z. W.; Zhang, L.; Gao, W.; Ye, Y.; Chen, K. Y.; Yuan, Y.; Zhang, W.; Yang, X. D.; Chen, Y. J.; Zhang, P. F.; Huang, J.; Wu, C. R.; Morita, S.; Oishi, T.; Zhang, J. Z.; Duan, Y. M.; Zang, Q.; Ding, S. Y.; Liu, H. Q.; Chen, J. L.; Hu, L. Q.; Xu, G. S.; Guo, H. Y.; the EAST Team

2018-01-01

The transient perturbation method with metallic impurities such as iron (Fe, Z  =  26) and copper (Cu, Z  =  29) induced in plasma-material interaction (PMI) procedure is used to investigate the impurity confinement characters in lower hybrid wave (LHW) heated EAST sawtooth-free plasma. The dependence of metallic impurities confinement time on plasma parameters (e.g. plasma current, toroidal magnetic field, electron density and heating power) are investigated in ohmic and LHW heated plasma. It is shown that LHW heating plays an important role in the reduction of the impurity confinement time in L-mode discharges on EAST. The impurity confinement time scaling is given as 42IP0.32Bt0.2\\overline{n}e0.43Ptotal-0.4~ on EAST, which is close to the observed scaling on Tore Supra and JET. Furthermore, the LHW heated high-enhanced-recycling (HER) H-mode discharges with ~25 kHz edge coherent modes (ECM), which have lower impurity confinement time and higher energy confinement time, provide promising candidates for high performance and steady state operation on EAST.

Stability-indicating HPLC-DAD/UV-ESI/MS impurity profiling of the anti-malarial drug lumefantrine.

PubMed

Verbeken, Mathieu; Suleman, Sultan; Baert, Bram; Vangheluwe, Elien; Van Dorpe, Sylvia; Burvenich, Christian; Duchateau, Luc; Jansen, Frans H; De Spiegeleer, Bart

2011-02-28

Lumefantrine (benflumetol) is a fluorene derivative belonging to the aryl amino alcohol class of anti-malarial drugs and is commercially available in fixed combination products with β-artemether. Impurity characterization of such drugs, which are widely consumed in tropical countries for malaria control programmes, is of paramount importance. However, until now, no exhaustive impurity profile of lumefantrine has been established, encompassing process-related and degradation impurities in active pharmaceutical ingredients (APIs) and finished pharmaceutical products (FPPs). Using HPLC-DAD/UV-ESI/ion trap/MS, a comprehensive impurity profile was established based upon analysis of market samples as well as stress, accelerated and long-term stability results. In-silico toxicological predictions for these lumefantrine related impurities were made using Toxtree® and Derek®. Several new impurities are identified, of which the desbenzylketo derivative (DBK) is proposed as a new specified degradant. DBK and the remaining unspecified lumefantrine related impurities are predicted, using Toxtree® and Derek®, to have a toxicity risk comparable to the toxicity risk of the API lumefantrine itself. From unstressed, stressed and accelerated stability samples of lumefantrine API and FPPs, nine compounds were detected and characterized to be lumefantrine related impurities. One new lumefantrine related compound, DBK, was identified and characterized as a specified degradation impurity of lumefantrine in real market samples (FPPs). The in-silico toxicological investigation (Toxtree® and Derek®) indicated overall a toxicity risk for lumefantrine related impurities comparable to that of the API lumefantrine itself.

A pharmacology guided approach for setting limits on product-related impurities for bispecific antibody manufacturing.

PubMed

Rajan, Sharmila; Sonoda, Junichiro; Tully, Timothy; Williams, Ambrose J; Yang, Feng; Macchi, Frank; Hudson, Terry; Chen, Mark Z; Liu, Shannon; Valle, Nicole; Cowan, Kyra; Gelzleichter, Thomas

2018-04-13

bFKB1 is a humanized bispecific IgG1 antibody, created by conjoining an anti-Fibroblast Growth Factor Receptor 1 (FGFR1) half-antibody to an anti-Klothoβ (KLB) half-antibody, using the knobs-into-holes strategy. bFKB1 acts as a highly selective agonist for the FGFR1/KLB receptor complex and is intended to ameliorate obesity-associated metabolic defects by mimicking the activity of the hormone FGF21. An important aspect of the biologics product manufacturing process is to establish meaningful product specifications regarding the tolerable levels of impurities that copurify with the drug product. The aim of the current study was to determine acceptable levels of product-related impurities for bFKB1. To determine the tolerable levels of these impurities, we dosed obese mice with bFKB1 enriched with various levels of either HMW impurities or anti-FGFR1-related impurities, and measured biomarkers for KLB-independent FGFR1 signaling. Here, we show that product-related impurities of bFKB1, in particular, high molecular weight (HMW) impurities and anti-FGFR1-related impurities, when purposefully enriched, stimulate FGFR1 in a KLB-independent manner. By taking this approach, the tolerable levels of product-related impurities were successfully determined. Our study demonstrates a general pharmacology-guided approach to setting a product specification for a bispecific antibody whose homomultimer-related impurities could lead to undesired biological effects. Copyright © 2018. Published by Elsevier Inc.

Glycolic acid physical properties and impurities assessment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lambert, D. P.; Pickenheim, B. R.; Bibler, N. E.

This document has been revised due to recent information that the glycolic acid used in Savannah River National Laboratory (SRNL) experiments contains both formaldehyde and methoxyacetic acid. These impurities were in the glycolic acid used in the testing included in this report and in subsequent testing using DuPont (now called Chemours) supplied Technical Grade 70 wt% glycolic acid. However, these impurities were not reported in earlier revisions. Additional data concerning the properties of glycolic acid have also been added to this report. The Defense Waste Processing Facility (DWPF) is planning to implement a nitric-glycolic acid flowsheets to increase attainment tomore » meet closure commitment dates during Sludge Batch 9. In fiscal year 2009, SRNL was requested to determine the physical properties of formic and glycolic acid blends. Blends of formic acid in glycolic acid were prepared and their physical properties tested. Increasing amounts of glycolic acid led to increases in blend density, viscosity and surface tension as compared to the 90 wt% formic acid that is currently used at DWPF. These increases are small, however, and are not expected to present any difficulties in terms of processing. The effect of sulfur impurities in Technical Grade glycolic acid was studied for its impact on DWPF glass quality. While the glycolic acid specification allows for more sulfate than the current formic acid specification, the ultimate impact is expected to be on the order of 0.033 wt% sulfur in glass. Note that lower sulfur content glycolic acid could likely be procured at some increased cost if deemed necessary. A paper study on the effects of radiation on glycolic acid was performed. The analysis indicates that substitution of glycolic acid for formic acid would not increase the radiolytic production rate of H2 and cause an adverse effect in the Slurry Receipt and Adjustment Tank (SRAT) or Slurry Mix Evaporator (SME) process. It has been cited that glycolic acid

Batch methods for enriching trace impurities in hydrogen gas for their further analysis

DOEpatents

Ahmed, Shabbir; Lee, Sheldon H.D.; Kumar, Romesh; Papdias, Dionissios D.

2014-07-15

Provided herein are batch methods and devices for enriching trace quantities of impurities in gaseous mixtures, such as hydrogen fuel. The methods and devices rely on concentrating impurities using hydrogen transport membranes wherein the time period for concentrating the sample is calculated on the basis of optimized membrane characteristics, comprising its thickness and permeance, with optimization of temperature, and wherein the enrichment of trace impurities is proportional to the pressure ratio P.sub.hi/P.sub.lo and the volume ratio V.sub.1/V.sub.2, with following detection of the impurities using commonly-available detection methods.

Forced degradation and impurity profiling: recent trends in analytical perspectives.

PubMed

Jain, Deepti; Basniwal, Pawan Kumar

2013-12-01

This review describes an epigrammatic impression of the recent trends in analytical perspectives of degradation and impurities profiling of pharmaceuticals including active pharmaceutical ingredient (API) as well as drug products during 2008-2012. These recent trends in forced degradation and impurity profiling were discussed on the head of year of publication; columns, matrix (API and dosage forms) and type of elution in chromatography (isocratic and gradient); therapeutic categories of the drug which were used for analysis. It focuses distinctly on comprehensive update of various analytical methods including hyphenated techniques for the identification and quantification of thresholds of impurities and degradants in different pharmaceutical matrices. © 2013 Elsevier B.V. All rights reserved.

Investigation of the mechanism of impurity assisted nanoripple formation on Si induced by low energy ion beam erosion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koyiloth Vayalil, Sarathlal, E-mail: sarathlal.koyilothvayalil@desy.de; UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452017; Gupta, Ajay

A detailed mechanism of the nanoripple pattern formation on Si substrates generated by the simultaneous incorporation of pure Fe impurities at low energy (1 keV) ion beam erosion has been studied. To understand and clarify the mechanism of the pattern formation, a comparative analysis of the samples prepared for various ion fluence values using two complimentary methods for nanostructure analysis, atomic force microscopy, and grazing incidence small angle x-ray scattering has been done. We observed that phase separation of the metal silicide formed during the erosion does not precede the ripple formation. It rather concurrently develops along with the ripple structure.more » Our work is able to differentiate among various models existing in the literature and provides an insight into the mechanism of pattern formation under ion beam erosion with impurity incorporation.« less

Magnetic field effects on the local electronic structure near a single impurity in Graphene

NASA Astrophysics Data System (ADS)

Yang, Ling; Zhu, Jian-Xin; Tsai, Shan-Wen

2011-03-01

Impurities in graphene can have a significant effect on the local electronic structure of graphene when the Fermi level is near the Dirac point. We study the problem of an isolated impurity in a single layer graphene in the presence of a perpendicular magnetic field. We use a linearization approximation for the energy dispersion and employ a T-matrix formalism to calculate the Green's function. We investigate the effect of an external magnetic field on the Friedel oscillations and impurity-induced resonant states. Different types of impurities, such as vacancies, substitutional impurities, and adatoms, are also considered. LY and SWT acknowledge financial support from NSF(DMR-0847801)and from the UC Lab Fees Research Program.

Impurity doping effects on the orbital thermodynamic properties of hydrogenated graphene, graphane, in Harrison model

NASA Astrophysics Data System (ADS)

Yarmohammadi, Mohsen

2016-12-01

Using the Harrison model and Green's function technique, impurity doping effects on the orbital density of states (DOS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of a monolayer hydrogenated graphene, chair-like graphane, are investigated. The effect of scattering between electrons and dilute charged impurities is discussed in terms of the self-consistent Born approximation. Our results show that the graphane is a semiconductor and its band gap decreases with impurity. As a remarkable point, comparatively EHC reaches almost linearly to Schottky anomaly and does not change at low temperatures in the presence of impurity. Generally, EHC and MS increases with impurity doping. Surprisingly, impurity doping only affects the salient behavior of py orbital contribution of carbon atoms due to the symmetry breaking.

Impurity characterization of magnesium diuranate using simultaneous TG-DTA-FTIR measurements

NASA Astrophysics Data System (ADS)

Raje, Naina; Ghonge, Darshana K.; Hemantha Rao, G. V. S.; Reddy, A. V. R.

2013-05-01

Current studies describe the application of simultaneous thermogravimetry-differential thermal analysis - evolved gas analysis techniques for the compositional characterization of magnesium diuranate (MDU) with respect to the impurities present in the matrix. The stoichiometric composition of MDU was identified as MgU2O7ṡ3H2O. Presence of carbonate and sulphate as impurities in the matrix was confirmed through the evolved gas analysis using Fourier Transformation Infrared Spectrometry detection. Carbon and magnesium hydroxide content present as impurities in magnesium diuranate have been determined quantitatively using TG and FTIR techniques and the results are in good agreement. Powder X-ray diffraction analysis of magnesium diuranate suggests the presence of magnesium hydroxide as impurity in the matrix. Also these studies confirm the formation of magnesium uranate, uranium sesquioxide and uranium dioxide above 1000 °C, due to the decomposition of magnesium diuranate.

Role of impurities on the optical properties of rectangular graphene flakes

NASA Astrophysics Data System (ADS)

Sadeq, Z. S.; Muniz, Rodrigo A.; Sipe, J. E.

2018-01-01

We study rectangular graphene flakes using mean field states as the basis for a configuration interaction calculation, which allows us to analyze the low lying electronic excited states including electron correlations beyond the mean field level. We find that the lowest energy transition is polarized along the long axis of the flake, but the charge distributions involved in these transitions are invariably localized on the zigzag edges. We also investigate the impact of both short and long range impurity potentials on the optical properties of these systems. We predict that even a weak impurity localized at a zigzag edge of the flake can have a significant—and often dramatic—effect on its optical properties. This is in contrast to impurities localized at armchair edges or central regions of the flake, for which we predict almost no change to the optical properties of the flake even with strong impurity potentials.

Impurity engineering of Czochralski silicon used for ultra large-scaled-integrated circuits

NASA Astrophysics Data System (ADS)

Yang, Deren; Chen, Jiahe; Ma, Xiangyang; Que, Duanlin

2009-01-01

Impurities in Czochralski silicon (Cz-Si) used for ultra large-scaled-integrated (ULSI) circuits have been believed to deteriorate the performance of devices. In this paper, a review of the recent processes from our investigation on internal gettering in Cz-Si wafers which were doped with nitrogen, germanium and/or high content of carbon is presented. It has been suggested that those impurities enhance oxygen precipitation, and create both denser bulk microdefects and enough denuded zone with the desirable width, which is benefit of the internal gettering of metal contamination. Based on the experimental facts, a potential mechanism of impurity doping on the internal gettering structure is interpreted and, a new concept of 'impurity engineering' for Cz-Si used for ULSI is proposed.

Plasma Interactions with Mixed Materials and Impurity Transport

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rognlien, T. D.; Beiersdorfer, Peter; Chernov, A.

2016-10-28

The project brings together three discipline areas at LLNL to develop advanced capability to predict the impact of plasma/material interactions (PMI) on metallic surfaces in magnetic fusion energy (MFE) devices. These areas are (1) modeling transport of wall impurity ions through the edge plasma to the core plasma, (2) construction of a laser blow-off (LBO) system for injecting precise amounts of metallic atoms into a tokamak plasma, and (3) material science analysis of fundamental processes that modify metallic surfaces during plasma bombardment. The focus is on tungsten (W), which is being used for the ITER divertor and in designs ofmore » future MFE devices. In area (1), we have worked with the University of California, San Diego (UCSD) on applications of the UEDGE/DUSTT coupled codes to predict the influx of impurity ions from W dust through the edge plasma, including periodic edge-plasma oscillations, and revived a parallel version of UEDGE to speed up these simulations. In addition, the impurity transport model in the 2D UEDGE code has been implemented into the 3D BOUT++ turbulence/transport code to allow fundamental analysis of the impact of strong plasma turbulence on the impurity transport. In area (2), construction and testing of the LBO injection system has been completed. The original plan to install the LBO on the National Spherical Torus Experiment Upgrade (NSTX-U) at Princeton and its use to validate the impurity transport simulations is delayed owing to NSTX-U being offline for substantial magnetic coil repair period. In area (3), an analytic model has been developed to explain the growth of W tendrils (or fuzz) observed for helium-containing plasmas. Molecular dynamics calculations of W sputtering by W and deuterium (D) ions shows that a spatial blending of interatomic potentials is needed to describe the near-surface and deeper regions of the material.« less

Influence of impurities and defects on the nuclear relaxation in YIG films

NASA Astrophysics Data System (ADS)

Wagner, K.; Lütgemeier, H.; Zinn, W.; Gerhardt, R.; Dötsch, H.; Kucera, M.; Englich, J.; Nitsch, K.; Novák, P.

1996-08-01

The relaxation of 57Fe nuclei in yttrium iron garnet (YIG) is very sensitive to the way in which charge compensation is achieved in these magnetic insulators. Charge compensation becomes necessary either if nontrivalent impurities are incorporated in the garnet structure or in the presence of intrinsic defects. From measurements of the nuclear relaxation times T1 and T2 in epitaxial YIG films doped with small amounts of Ca, Si or Pb, we conclude that the relaxation behavior at low temperatures depends critically on the presence of certain intrinsic defects, namely Fe 2+. These ions also increase the optical absorption in the near infrared.

Materials in Manufacturing and Packaging Systems as Sources of Elemental Impurities in Packaged Drug Products: A Literature Review.

PubMed

Jenke, Dennis R; Stults, Cheryl L M; Paskiet, Diane M; Ball, Douglas J; Nagao, Lee M

Elemental impurities in drug products can arise from a number of different sources and via a number of different means, including the active pharmaceutical ingredient, excipients, the vehicle, and leaching of elemental entities that are present in the drug product's manufacturing or packaging systems. Thus, knowledge about the presence, level, and likelihood of leaching of elemental entities in manufacturing and packaging systems is relevant to understanding how these systems contribute to a drug product's total elemental impurity burden. To that end, a joint team from the Extractables and Leachables Safety Information Exchange (ELSIE) Consortium and the International Pharmaceutical Aerosol Consortium on Regulation and Science (IPAC-RS) has conducted a review of the available literature on elemental entities in pharmaceutically relevant polymers and the presence of these elemental entities in material extracts and/or drug products. This review article contains the information compiled from the available body of literature and considers two questions: (1) What elemental entities are present in the relevant polymers and materials and at what levels are they present? (2) To what extent are these elemental entities leached from these materials under conditions relevant to the manufacturing and storage/distribution of solution drug products? Conclusions drawn from the compiled data are as follows: (1) Elemental entities are present in the materials used to construct packaging and manufacturing systems as these materials either contain these elemental entities as additives or are exposed to elemental entities during their production. (2) Unless the elemental entities are parts of the materials themselves (for example, SiO 2 in glass) or intentionally added to the materials (for example, metal stearates in polymers), their incidental amounts in the materials are generally low. (3) When elemental entities are present in materials and systems, generally only a very small

Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

PubMed Central

Jung, Han Sae; Tsai, Hsin-Zon; Wong, Dillon; Germany, Chad; Kahn, Salman; Kim, Youngkyou; Aikawa, Andrew S.; Desai, Dhruv K.; Rodgers, Griffin F.; Bradley, Aaron J.; Velasco, Jairo; Watanabe, Kenji; Taniguchi, Takashi; Wang, Feng; Zettl, Alex; Crommie, Michael F.

2015-01-01

Owing to its relativistic low-energy charge carriers, the interaction between graphene and various impurities leads to a wealth of new physics and degrees of freedom to control electronic devices. In particular, the behavior of graphene’s charge carriers in response to potentials from charged Coulomb impurities is predicted to differ significantly from that of most materials. Scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) can provide detailed information on both the spatial and energy dependence of graphene's electronic structure in the presence of a charged impurity. The design of a hybrid impurity-graphene device, fabricated using controlled deposition of impurities onto a back-gated graphene surface, has enabled several novel methods for controllably tuning graphene’s electronic properties.1-8 Electrostatic gating enables control of the charge carrier density in graphene and the ability to reversibly tune the charge2 and/or molecular5 states of an impurity. This paper outlines the process of fabricating a gate-tunable graphene device decorated with individual Coulomb impurities for combined STM/STS studies.2-5 These studies provide valuable insights into the underlying physics, as well as signposts for designing hybrid graphene devices. PMID:26273961

Virial Expansion Bounds

NASA Astrophysics Data System (ADS)

Tate, Stephen James

2013-10-01

In the 1960s, the technique of using cluster expansion bounds in order to achieve bounds on the virial expansion was developed by Lebowitz and Penrose (J. Math. Phys. 5:841, 1964) and Ruelle (Statistical Mechanics: Rigorous Results. Benjamin, Elmsford, 1969). This technique is generalised to more recent cluster expansion bounds by Poghosyan and Ueltschi (J. Math. Phys. 50:053509, 2009), which are related to the work of Procacci (J. Stat. Phys. 129:171, 2007) and the tree-graph identity, detailed by Brydges (Phénomènes Critiques, Systèmes Aléatoires, Théories de Jauge. Les Houches 1984, pp. 129-183, 1986). The bounds achieved by Lebowitz and Penrose can also be sharpened by doing the actual optimisation and achieving expressions in terms of the Lambert W-function. The different bound from the cluster expansion shows some improvements for bounds on the convergence of the virial expansion in the case of positive potentials, which are allowed to have a hard core.

Impurity transport in enhanced confinement regimes in RFX-mod Reversed Field Pinch

NASA Astrophysics Data System (ADS)

Carraro, Lorella; Menmuir, Sheena; Fassina, Alessandro

2010-11-01

The results of impurity transport studies in RFX-mod enhanced confinement quasi-single helicity (QSH) and single helical axis (SHAx) regimes are presented and discussed. The impurity diffusion coefficient and pinch velocity are obtained through comparing experimental emission pattern (line emission and SXR time evolutions, SXR profiles) with the results of a 1-D impurity transport code. Previous analysis [S. Menmuir et al. to be published in Plasma Phys. Contr. Fus.] of impurity transport in RFX-mod standard discharges showed that the impurity pinch velocity, always directed outwards, features a barrier with high values around r/a = 0.8, where the diffusion coefficient decreases by one order of magnitude. In the QSH regime, the transition region in D and v is more internal and the barrier in velocity is wider and stronger. New results have been obtained in experiments with Ni laser blow-off (LBO) injection in high current discharges (Ip>1.5 MA) with long lasting QSH, to better characterize the Ni behavior inside the helical magnetic topology.

Upper bounds on superpartner masses from upper bounds on the Higgs boson mass.

PubMed

Cabrera, M E; Casas, J A; Delgado, A

2012-01-13

The LHC is putting bounds on the Higgs boson mass. In this Letter we use those bounds to constrain the minimal supersymmetric standard model (MSSM) parameter space using the fact that, in supersymmetry, the Higgs mass is a function of the masses of sparticles, and therefore an upper bound on the Higgs mass translates into an upper bound for the masses for superpartners. We show that, although current bounds do not constrain the MSSM parameter space from above, once the Higgs mass bound improves big regions of this parameter space will be excluded, putting upper bounds on supersymmetry (SUSY) masses. On the other hand, for the case of split-SUSY we show that, for moderate or large tanβ, the present bounds on the Higgs mass imply that the common mass for scalars cannot be greater than 10(11)  GeV. We show how these bounds will evolve as LHC continues to improve the limits on the Higgs mass.

Origin and roles of oxygen impurities in hexagonal boron nitride epilayers

NASA Astrophysics Data System (ADS)

Grenadier, S. J.; Maity, A.; Li, J.; Lin, J. Y.; Jiang, H. X.

2018-04-01

Photoluminescence emission spectroscopy and electrical transport measurements have been employed to study the origin and roles of oxygen impurities in hexagonal boron nitride (h-BN) epilayers grown on sapphire substrates. The temperature dependence of the electrical resistivity revealed the presence of a previously unnoticed impurity level of about 0.6 eV in h-BN epilayers grown at high temperatures. The results suggested that in addition to the common nitrogen vacancy (VN) shallow donors in h-BN, oxygen impurities diffused from sapphire substrates during high temperature growth also act as substitutional donors (ON). The presence of ON gives rise to an additional emission peak in the photoluminescence spectrum, corresponding to a donor-acceptor pair recombination involving the ON donor and the CN (carbon occupying nitrogen site) deep level acceptor. Moreover, due to the presence of ON donors, the majority charge carrier type changed to electrons in epilayers grown at high temperatures, in contrast to typical h-BN epilayers which naturally exhibit "p-type" character. The results provided a more coherent picture for common impurities/defects in h-BN as well as a better understanding of the growth mediated impurities in h-BN epilayers, which will be helpful for finding possible ways to further improve the quality and purity of this emerging material.