Ground-state energies of simple metals

NASA Technical Reports Server (NTRS)

Hammerberg, J.; Ashcroft, N. W.

1974-01-01

A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.

First principles calculation of the structural, electronic, and magnetic properties of Au-Pd atomic chains

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

Dave, Mudra R., E-mail: mdave-phy@yahoo.co.in; Sharma, A. C.

2015-06-24

The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains.

Competition between surface chemisorption and cage formation in Fe12O12 clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Weatherford, C. A.; Jena, P.; Johnson, E.; Ramachandran, B. R.

2013-01-01

The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed on the ground-state Fe12 cluster surface (Fe12O12) are close in total energy to the states whose geometrical configurations are hollow cages (FeO)12. The lowest total energy state is the ferrimagnetic triplet state of Fe12O12. A ferrimagnetic nonet state of (FeO)12 is only marginally higher in total energy. The clusters are rich in nearly degenerate isomers. Oxygen adsorption dramatically quenches the spin of Fe12 clusters.

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

Tsytovich, Vadim, E-mail: tsytov@lpi.ru; Max Planck Institute for Extraterrestrial Physics, Garching; Gusein-zade, Namik

Dust structuring is a natural and universal process in complex plasmas. The scattering of electromagnetic waves by dust structures is governed by the factor of coherency, i.e., the total number of coherent electrons in a single structure. In the present paper, we consider how the factor of coherency changes due to additional pulse electron heating and show that it obeys a hysteresis. After the end of the pulse heating, the scattering intensity differs substantially from that before heating. There are three necessary conditions for scattering hysteresis: first, the radiation wavelength should be larger than the pattern (structure) size; second, themore » total number of coherent electrons confined by the structure should be large; and third, the heating pulse duration should be shorter than the characteristic time of dust structure formation. We present the results of numerical calculations using existing models of self-consistent dust structures with either positively or negatively charged dust grains. It is shown that, depending on the grain charge and the ionization rate, two types of hysteresis are possible: one with a final increase of the scattering and the other with a final decrease of the scattering. It is suggested that the hysteresis of coherent scattering can be used as a tool in laboratory experiments and that it can be a basic mechanism explaining the observed hysteresis in radar scattering by noctilucent clouds during active experiments on electron heating in mesosphere.« less

The derivative discontinuity of the exchange-correlation functional.

PubMed

Mori-Sánchez, Paula; Cohen, Aron J

2014-07-28

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different degrees of freedom that are a consequence of the integer nature of electrons. The classical understanding refers to the derivative discontinuity of the total energy as a function of the total number of electrons (N), but it can also manifest at constant N. Examples are shown in models including several hydrogen systems with varying numbers of electrons or nuclear charge (Z), as well as the 1-dimensional Hubbard model (1DHM). Two sides of the problem are investigated: first, the failure of currently used approximate exchange-correlation functionals in DFT and, second, the importance of the derivative discontinuity in the exact electronic structure of molecules, as revealed by full configuration interaction (FCI). Currently, all approximate functionals, including hybrids, miss the derivative discontinuity, leading to basic errors that can be seen in many ways: from the complete failure to give the total energy of H2 and H2(+), to the missing gap in Mott insulators such as stretched H2 and the thermodynamic limit of the 1DHM, or a qualitatively incorrect density in the HZ molecule with two electrons and incorrect electron transfer processes. Description of the exact particle behaviour of electrons is emphasised, which is key to many important physical processes in real systems, especially those involving electron transfer, and offers a challenge for the development of new exchange-correlation functionals.

Structural stability and electronic properties of β-tetragonal boron: A first-principles study

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

Hayami, Wataru, E-mail: hayami.wataru@nims.go.jp

2015-01-15

It is known that elemental boron has five polymorphs: α- and β-rhombohedral, α- and β-tetragonal, and the high-pressure γ phase. β-tetragonal (β-t) boron was first discovered in 1960, but there have been only a few studies since then. We have thoroughly investigated, using first-principles calculations, the atomic and electronic structures of β-t boron, the details of which were not known previously. The difficulty of calculation arises from the fact that β-t boron has a large unit cell that contains between 184 and 196 atoms, with 12 partially-occupied interstitial sites. This makes the number of configurations of interstitial atoms too greatmore » to calculate them all. By introducing assumptions based on symmetry and preliminary calculations, the number of configurations to calculate can be greatly reduced. It was eventually found that β-t boron has the lowest total energy, with 192 atoms (8 interstitial atoms) in an orthorhombic lattice. The total energy per atom was between those of α- and β-rhombohedral boron. Another tetragonal structure with 192 atoms was found to have a very close energy. The valence bands were fully filled and the gaps were about 1.16 to 1.54 eV, making it comparable to that of β-rhombohedral boron. - Graphical abstract: Electronic density distribution for the lowest-energy configuration (N=192) viewed from the 〈1 0 0〉 direction. Left: isosurface (yellow) at d=0.09 electrons/a.u.{sup 3} Right: isosurface (orange) at d=0.12 electrons/a.u.{sup 3}. - Highlights: • β-tetragonal boron was thoroughly investigated using first-principles calculations. • The lowest energy structure contains 192 atoms in an orthorhombic lattice. • Another tetragonal structure with 192 atoms has a very close energy. • The total energy per atom is between those of α- and β-rhombohedral boron. • The band gap of the lowest energy structure is about 1.16 to 1.54 eV.« less

Electronic properties of the interface between hexadecafluoro copper phthalocyanine and unsubstituted copper phthalocyanine films

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

Komolov, A. S., E-mail: akomolov07@ya.ru; Lazneva, E. F.; Pshenichnyuk, S. A.

2013-07-15

The formation of an interface during the deposition of unsubstituted copper phthalocyanine (CuPc) films on the surface of hexadecafluoro copper phthalocyanine (F{sub 16}-CuPc) films is studied. An incident low-energy electron beam with energies from 0 to 25 eV is used to test the surface under study according to the very-low-energy electron-diffraction technique (VLEED) in the mode of total current spectroscopy. For F{sub 16}-CuPc films, the structure of the maxima in the total current spectra and its main differences from the structure of the maxima for the CuPc film are determined in the energy range from 5 to 15 eV abovemore » the Fermi level. The differences in the structure of vacant electron orbitals for CuPc and F{sub 16}-CuPc are also revealed using density functional theory calculations. As a result of an analysis of variations in the intensities of the total current spectra of the CuPc and F{sub 16}-CuPc films, it is assumed that an intermediate layer up to 1 nm thick appears during the formation of an interface between these films, which is characterized by a spread of the features in the total current spectrum. The height, width, and change in the work function are determined for the studied F{sub 16}-CuPc/NuPc interface barrier. A decrease in the level of vacuum by 0.7 eV occurs in the boundary region, which corresponds to electron density transfer from the CuPc film toward the F{sub 16}-CuPc substrate.« less

Precession technique and electron diffractometry as new tools for crystal structure analysis and chemical bonding determination.

PubMed

Avilov, A; Kuligin, K; Nicolopoulos, S; Nickolskiy, M; Boulahya, K; Portillo, J; Lepeshov, G; Sobolev, B; Collette, J P; Martin, N; Robins, A C; Fischione, P

2007-01-01

We have developed a new fast electron diffractometer working with high dynamic range and linearity for crystal structure determinations. Electron diffraction (ED) patterns can be scanned serially in front of a Faraday cage detector; the total measurement time for several hundred ED reflections can be tens of seconds having high statistical accuracy for all measured intensities (1-2%). This new tool can be installed to any type of TEM without any column modification and is linked to a specially developed electron beam precession "Spinning Star" system. Precession of the electron beam (Vincent-Midgley technique) reduces dynamical effects allowing also use of accurate intensities for crystal structure analysis. We describe the technical characteristics of this new tool together with the first experimental results. Accurate measurement of electron diffraction intensities by electron diffractometer opens new possibilities not only for revealing unknown structures, but also for electrostatic potential determination and chemical bonding investigation. As an example, we present detailed atomic bonding information of CaF(2) as revealed for the first time by precise electron diffractometry.

Total Hadron Cross Section, New Particles, and Muon Electron Events in e{sup +}e{sup -} Annihilation at SPEAR

DOE R&D Accomplishments Database

Richter, B.

1976-01-01

The review of total hadron electroproduction cross sections, the new states, and the muon--electron events includes large amount of information on hadron structure, nine states with width ranging from 10's of keV to many MeV, the principal decay modes and quantum numbers of some of the states, and limits on charm particle production. 13 references. (JFP)

Analysis of the structural, electronic and optic properties of Ni doped MgSiP{sub 2} semiconductor chalcopyrite compound

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

Kocak, Belgin, E-mail: koakbelgin@gmail.com; Ciftci, Yasemin Oztekin, E-mail: yasemin@gazi.edu.tr

2016-03-25

The structural, electronic band structure and optic properties of the Ni doped MgSiP{sub 2} chalcopyrite compound have been performed by using first-principles method in the density functional theory (DFT) as implemented in Vienna Ab-initio Simulation Package (VASP). The generalized gradient approximation (GGA) in the scheme of Perdew, Burke and Ernzerhof (PBE) is used for the exchange and correlation functional. The present lattice constant (a) follows generally the Vegard’s law. The electronic band structure, total and partial density of states (DOS and PDOS) are calculated. We present data for the frequency dependence of imaginary and real parts of dielectric functions ofmore » Ni doped MgSiP{sub 2}. For further investigation of the optical properties the reflectivity, refractive index, extinction coefficient and electron energy loss function are also predicted. Our obtained results indicate that the lattice constants, electronic band structure and optical properties of this compound are dependent on the substitution concentration of Ni.« less

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc-Zn.

PubMed

Gutsev, G L; Weatherford, C W; Belay, K G; Ramachandran, B R; Jena, P

2013-04-28

The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni13, Cu13, Zn12, and Zn13 are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M13 and M13(+) clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ(B). Exceptions are found only for Sc12(-), Ti12(+), Mn12(-), Mn12(+), Fe12(-), Fe13(+), and Co12(+).

Low-energy and very-low energy total cross sections for electron collisions with N2

NASA Astrophysics Data System (ADS)

Kitajima, Masashi; Kishino, Takaya; Okumura, Takuma; Kobayashi, Naomasa; Sayama, Atsushi; Mori, Yuma; Hosaka, Kouichi; Odagiri, Takeshi; Hoshino, Masamitsu; Tanaka, Hiroshi

2017-06-01

Absolute grand total cross sections for electron scattering from N2 are obtained in the energy range from 20 eV down to 5 meV with very narrow electron energy width of 9 meV using the threshold-photoelectron source. Total cross sections obtained in the present study are compared with the previous experimentally obtained results. At the very-low energy region below 50 meV, the present total cross sections are somewhat smaller than those reported by the Aarhus group [S.V. Hoffmann et al., Rev. Sci. Instrum. 73, 4157 (2002)], which has been the only experimental work that provided the total cross sections in the very-low energy region. The energy positions of the peaks in the total cross sections due to the 2Πg shape resonance are obtained with higher accuracy, due to the improved uncertainty of the energy position in the present measurement compared to the previous works. The resonance structure in the total cross sections due to the Feshbach resonances of N2 at around 11.5 eV are also observed. Analysis of the resonant structure was carried out in order to determine the values of resonance width of Feshbach resonances of N2. Contribution to the Topical Issue: "Atomic and Molecular Data and their Applications", edited by Gordon W.F. Drake, Jung-Sik Yoon, Daiji Kato, Grzegorz Karwasz.

Specimen charging in X-ray absorption spectroscopy: correction of total electron yield data from stabilized zirconia in the energy range 250-915 eV.

PubMed

Vlachos, Dimitrios; Craven, Alan J; McComb, David W

2005-03-01

The effects of specimen charging on X-ray absorption spectroscopy using total electron yield have been investigated using powder samples of zirconia stabilized by a range of oxides. The stabilized zirconia powder was mixed with graphite to minimize the charging but significant modifications of the intensities of features in the X-ray absorption near-edge fine structure (XANES) still occurred. The time dependence of the charging was measured experimentally using a time scan, and an algorithm was developed to use this measured time dependence to correct the effects of the charging. The algorithm assumes that the system approaches the equilibrium state by an exponential decay. The corrected XANES show improved agreement with the electron energy-loss near-edge fine structure obtained from the same samples.

Entire plasmas can be restructured when electrons are emitted from the boundaries

DOE PAGES

Campanell, M. D.

2015-04-14

It is well known that electron emission can restructure the thin sheaths at plasma-facing surfaces. But conventional models assume that the plasma's structure negligibly changes (the “presheath” is still thought to be governed by ion acceleration to the Bohm speed). Here, it is shown by theory and simulation that the presheath can take a fundamentally different structure where the emitted electrons entering the quasineutral region cause numerous changes. As a result, gradients of total plasma density, ion and electron pressures, and electric potential throughout the “inverted” presheath can carry different magnitudes, and opposite signs, from Bohm presheaths.

Detecting structural variances of Co 3O 4 catalysts by controlling beam-induced sample alterations in the vacuum of a transmission electron microscope

DOE PAGES

Kisielowski, C.; Frei, H.; Specht, P.; ...

2016-11-02

This article summarizes core aspects of beam-sample interactions in research that aims at exploiting the ability to detect single atoms at atomic resolution by mid-voltage transmission electron microscopy. Investigating the atomic structure of catalytic Co 3O 4 nanocrystals underscores how indispensable it is to rigorously control electron dose rates and total doses to understand native material properties on this scale. We apply in-line holography with variable dose rates to achieve this goal. Genuine object structures can be maintained if dose rates below ~100 e/Å 2s are used and the contrast required for detection of single atoms is generated by capturing largemore » image series. Threshold doses for the detection of single atoms are estimated. An increase of electron dose rates and total doses to common values for high resolution imaging of solids stimulates object excitations that restructure surfaces, interfaces, and defects and cause grain reorientation or growth. We observe a variety of previously unknown atom configurations in surface proximity of the Co 3O 4 spinel structure. These are hidden behind broadened diffraction patterns in reciprocal space but become visible in real space by solving the phase problem. Finallly, an exposure of the Co 3O 4 spinel structure to water vapor or other gases induces drastic structure alterations that can be captured in this manner.« less

Total photoelectron yield spectroscopy of energy distribution of electronic states density at GaN surface and SiO2/GaN interface

NASA Astrophysics Data System (ADS)

Ohta, Akio; Truyen, Nguyen Xuan; Fujimura, Nobuyuki; Ikeda, Mitsuhisa; Makihara, Katsunori; Miyazaki, Seiichi

2018-06-01

The energy distribution of the electronic state density of wet-cleaned epitaxial GaN surfaces and SiO2/GaN structures has been studied by total photoelectron yield spectroscopy (PYS). By X-ray photoelectron spectroscopy (XPS) analysis, the energy band diagram for a wet-cleaned epitaxial GaN surface such as the energy level of the valence band top and electron affinity has been determined to obtain a better understanding of the measured PYS signals. The electronic state density of GaN surface with different carrier concentrations in the energy region corresponding to the GaN bandgap has been evaluated. Also, the interface defect state density of SiO2/GaN structures was also estimated by not only PYS analysis but also capacitance–voltage (C–V) characteristics. We have demonstrated that PYS analysis enables the evaluation of defect state density filled with electrons at the SiO2/GaN interface in the energy region corresponding to the GaN midgap, which is difficult to estimate by C–V measurement of MOS capacitors.

Electron Currents and Heating in the Ion Diffusion Region of Asymmetric Reconnection

NASA Technical Reports Server (NTRS)

Graham, D. B.; Khotyaintsev, Yu. V.; Norgren, C.; Vaivads, A.; Andre, M.; Lindqvist, P. A.; Marklund, G. T.; Ergun, R. E.; Paterson, W. R.; Gershman, D. J.;

Structural and electronic properties Te62+ and Te82+: A DFT study

NASA Astrophysics Data System (ADS)

Sharma, Tamanna; Tamboli, Rohit; Kanhere, D. G.; Sharma, Raman

2018-05-01

Structural and electronic properties of Tellurium cluster (Ten) and their cations (Ten2+) (n = 6, 8) have been studied theoretically using VASP within generalized gradient approximation. Ground state geometries and higher energy isomers of these clusters have been examined on the basis of total free energy calculations. Lowest energy isomers of neutral clusters are ring like structures whereas the lowest energy isomers of cations are polyhedral cages. HOMO-LUMO gap in cationic clusters is small compared to its neutral clusters. Removal of two electrons from the neutral cluster raises the free energy. Analysis of free energy, HOMO-LUMO gap and density of states (DOS) show that neutral cluster are more stable than their cations.

First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: novel hydrogen storage material.

PubMed

Reshak, Ali H; Shalaginov, Mikhail Y; Saeed, Yasir; Kityk, I V; Auluck, S

2011-03-31

We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV.

Ab - initio study of rare earth magnesium alloy: TbMg

NASA Astrophysics Data System (ADS)

Kumari, Meena; Yadav, Priya; Nautiyal, Shashank; Verma, U. P.

2018-05-01

The structural, electronic and magnetic properties of TbMg were analyzed by using full-potential linearized augmented plane wave method. This intermetallic is stable in structure CsCl (B2 phase) with space group Pm-3m. In electronic properties, we show the electronic band structure and density of states plots. These plots show that this alloy have metallic character because there is no band gap between the valance band and conduction band at Fermi level. The structural properties, i.e. equilibrium lattice constant, bulk modulus and its pressure derivative, energy and volume show good agreement with available data. In this paper, we also present the total magnetic moment along with the magnetic moment on the atomic and interstitial sites of TbMg intermetallic in B2 phase.

An ab initio study on the structural, electronic and mechanical properties of quaternary full-Heusler alloys FeMnCrSn and FeMnCrSb

NASA Astrophysics Data System (ADS)

Erkişi, Aytaç

2018-06-01

The quaternary full Heusler alloys FeMnCrSn and FeMnCrSb, which have face-centred cubic (FCC) crystal structure and conform to ? space group with 216 space number, have been investigated using Generalised Gradient Approximation (GGA) in the Density Functional Theory (DFT) as implemented in VASP (Vienna Ab initio Simulation Package) software. These alloys are considered in ferromagnetic (FM) order. After the investigation of structural stability of these alloys, their mechanical and thermal properties and also electronic band structures have been examined. The calculated spin-polarised electronic band structures and total electronic density of states (DOS) within GGA approximation show that these alloys can exhibit both metallic and half-metallic characters in different structural phases. The calculated formation enthalpies and the plotted energy-volume graphs show that Type-III phase is most stable structural phase for these materials. Also, FeMnCrSb alloy in Type-I/Type-III phases and FeMnCrSn alloy in Type-III phase show half-metallic behaviour with integer total magnetic moments almost 2 and 1 μB per formula unit, respectively, since there are band gaps observed in spin-down states, whereas they have metallic behaviour in majority bands. Other structural phases of both systems are also metallic. Moreover, the calculated elastic constants and the estimated anisotropy shear factors indicate that these materials are stable mechanically in all of three phases except FeMnCrSn in Type-I phase that does not satisfy Born stability criteria in this phase and have high anisotropic behaviour.

Structural phase transition and 5f-electrons localization of PuSe explored by ab initio calculations

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

Cui Shouxin, E-mail: shouxincui@yahoo.co; Feng Wenxia; Hu Haiquan

2010-04-15

An investigation into the structural phase transformation, electronic and optical properties of PuSe under high pressure was conducted by using the full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method, in the presence and in the absence of spin-orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from rocksalt (B 1) structure to CsCl-type (B 2) structure at the transition pressure of 36.3 GPa (without SOC) and 51.3 GPa (with SOC). The electronic density of states (DOS) for PuSe show that the f-electrons of Pu are more localized and concentrated in a narrow peakmore » near the Fermi level, which is consistent with the experimental studies. The band structure shows that B 1-PuSe is metallic. A pseudogap appears around the Fermi level of the total density of states of B 1 phase PuSe, which may contribute to its stability. The calculated reflectivity R(omega) shows agreement with the available experimental results. Furthermore, the absorption spectrum, refractive index, extinction coefficient, energy-loss spectrum and dielectric function were calculated. The origin of the spectral peaks was interpreted based on the electronic structures. - Abstract: Graphical Abstract Legend (TOC Figure): 5f-electrons are more localized by the analysis of the density of states (SOC). The origin spectra peaks was interpreted based on electronic structures.« less

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole

NASA Astrophysics Data System (ADS)

Arjunan, V.; Raj, Arushma; Santhanam, R.; Marchewka, M. K.; Mohan, S.

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. 1H and 13C NMR chemical shifts and the electronic transitions of the molecule are also discussed.

Effect of substitutions and defects in half-Heusler FeVSb studied by electron transport measurements and KKR-CPA electronic structure calculations

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

Jodin, L.; Tobola, J.; Pecheur, P.

2004-11-01

The structural and electron transport properties of the pure and Co-, Ti-, and Zr-substituted FeVSb half-Heusler phases have been investigated using x-ray diffraction, Moessbauer spectroscopy, and Electron Probe Microscopy Analysis as well as resistivity, thermopower, and Hall effect measurements in the 80-900 K temperature range. In a parallel study, the electronic structures of FeVSb and the aforementioned alloys were calculated using the Korringa-Kohn-Rostoker method with the coherent potential approximation (KKR-CPA) in the LDA framework. The electronic densities of states and dispersion curves were obtained. The crystal structure stability and site preference analysis were addressed using total energy computations. Most ofmore » these experimental results correspond to electronic structure computations only if they take into account extra crystal defects such as antisite defects or vacancies present to various extents in the samples. Indeed a remarkable variation of KKR-CPA density of states occurring both in FeVSb and FeV{sub 1-x}Zr{sub x}Sb including defects may explain why FeVSb is not fully semiconducting as well as why there is a change of the thermopower sign in the FeV{sub 1-x}Zr{sub x}Sb versus x content.« less

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

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

Swanson, Charles; Kaganovich, Igor D.

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

“Feathered” fractal surfaces to minimize secondary electron emission for a wide range of incident angles

DOE PAGES

Swanson, Charles; Kaganovich, Igor D.

2017-07-24

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a “feathered” surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow anglesmore » of incidence more effectively than velvet. Here, we find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.« less

"Feathered" fractal surfaces to minimize secondary electron emission for a wide range of incident angles

NASA Astrophysics Data System (ADS)

Swanson, Charles; Kaganovich, Igor D.

2017-07-01

Complex structures on a material surface can significantly reduce the total secondary electron emission from that surface. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at one point of the structure and intersecting another. We performed Monte Carlo calculations to demonstrate that fractal surfaces can reduce net secondary electron emission produced by the surface as compared to the flat surface. Specifically, we describe one surface, a "feathered" surface, which reduces the secondary electron emission yield more effectively than other previously considered configurations. Specifically, feathers grown onto a surface suppress secondary electron emission from shallow angles of incidence more effectively than velvet. We find that, for the surface simulated, secondary electron emission yield remains below 20% of its un-suppressed value, even for shallow incident angles, where the velvet-only surface gives reduction factor of only 50%.

Structure elucidation of nigricanoside A through enantioselective total synthesis† †Electronic supplementary information (ESI) available: Complete experimental details and characterization data. See DOI: 10.1039/c5sc00281h Click here for additional data file.

PubMed Central

Chen, Jie; Koswatta, Panduka; DeBergh, J. Robb; Fu, Peng; Pan, Ende

2015-01-01

Nigricanoside A was isolated from green alga, and its dimethyl ester was found to display potent cytotoxicity. Its scarcity prevented a full structure elucidation, leaving total synthesis as the only means to determine its relative and absolute stereochemistry and to explore its biological activity. Here we assign the stereochemistry of the natural product through enantioselective total synthesis and provide initial studies of its cytotoxicity. PMID:26877863

Structure and properties of microporous titanosilicate determined by first-principles calculations

NASA Astrophysics Data System (ADS)

Ching, W. Y.; Xu, Yong-Nian; Gu, Zong-Quan

1996-12-01

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain.

Atomic and electronic structure of doped Si (111 ) (2 √{3 }×2 √{3 }) R 30∘ -Sn interfaces

NASA Astrophysics Data System (ADS)

Yi, Seho; Ming, Fangfei; Huang, Ying-Tzu; Smith, Tyler S.; Peng, Xiyou; Tu, Weisong; Mulugeta, Daniel; Diehl, Renee D.; Snijders, Paul C.; Cho, Jun-Hyung; Weitering, Hanno H.

2018-05-01

The hole-doped Si (111 ) (2 √ 3 ×2 √ 3 ) R 30∘ -Sn interface exhibits a symmetry-breaking insulator-insulator transition below 100 K that appears to be triggered by electron tunneling into the empty surface-state bands. No such transition is seen in electron-doped systems. To elucidate the nature and driving force of this phenomenon, the structure of the interface must be resolved. Here we report on an extensive experimental and theoretical study, including scanning tunneling microscopy and spectroscopy (STM/STS), dynamical low-energy electron diffraction (LEED) analysis, and density functional theory (DFT) calculations, to elucidate the structure of this interface. We consider six different structure models, three of which have been proposed before, and conclude that only two of them can account for the majority of experimental data. One of them is the model according to Törnevik et al. [C. Törnevik et al., Phys. Rev. B 44, 13144 (1991), 10.1103/PhysRevB.44.13144] with a total Sn coverage of 14/12 monolayers (ML). The other is the "revised trimer model" with a total Sn coverage of 13/12 ML, introduced in this work. These two models are very difficult to discriminate on the basis of DFT or LEED alone, but STS data clearly point toward the Törnevik model as the most viable candidate among the models considered here. The STS data also provide additional insights regarding the electron-injection-driven phase transformation. Similar processes may occur at other metal/semiconductor interfaces, provided they are nonmetallic and can be doped. This could open up a new pathway toward the creation of novel surface phases with potentially very interesting and desirable electronic properties.

Electronic and thermal properties of germanene and stanene by first-principles calculations

NASA Astrophysics Data System (ADS)

Jomehpour Zaveh, S.; Roknabadi, M. R.; Morshedloo, T.; Modarresi, M.

2016-03-01

The electronic, vibrational and thermal properties of germanene and stanene have been investigated based on density functional theory (DFT) and density functional perturbation theory (DFPT). The electronic band structure, total and partial density of states and phonon dispersion spectrum and states are analyzed. The phonon spectrum is positive for all modes in the first Brillouin zone and there is a phonon energy band gap between acoustic and optical modes which is around 50 cm-1 for both structure. The constant-volume specific heats of two structures are calculated by using phonon spectrum and density of states. The spin-orbit coupling (SOC) opens a direct energy band gap at the Dirac point, softens phonon spectrum and decreases phonon group velocity of ZA mode.

The value of structured data elements from electronic health records for identifying subjects for primary care clinical trials.

PubMed

Ateya, Mohammad B; Delaney, Brendan C; Speedie, Stuart M

2016-01-11

An increasing number of clinical trials are conducted in primary care settings. Making better use of existing data in the electronic health records to identify eligible subjects can improve efficiency of such studies. Our study aims to quantify the proportion of eligibility criteria that can be addressed with data in electronic health records and to compare the content of eligibility criteria in primary care with previous work. Eligibility criteria were extracted from primary care studies downloaded from the UK Clinical Research Network Study Portfolio. Criteria were broken into elemental statements. Two expert independent raters classified each statement based on whether or not structured data items in the electronic health record can be used to determine if the statement was true for a specific patient. Disagreements in classification were discussed until 100 % agreement was reached. Statements were also classified based on content and the percentages of each category were compared to two similar studies reported in the literature. Eligibility criteria were retrieved from 228 studies and decomposed into 2619 criteria elemental statements. 74 % of the criteria elemental statements were considered likely associated with structured data in an electronic health record. 79 % of the studies had at least 60 % of their criteria statements addressable with structured data likely to be present in an electronic health record. Based on clinical content, most frequent categories were: "disease, symptom, and sign", "therapy or surgery", and "medication" (36 %, 13 %, and 10 % of total criteria statements respectively). We also identified new criteria categories related to provider and caregiver attributes (2.6 % and 1 % of total criteria statements respectively). Electronic health records readily contain much of the data needed to assess patients' eligibility for clinical trials enrollment. Eligibility criteria content categories identified by our study can be incorporated as data elements in electronic health records to facilitate their integration with clinical trial management systems.

Electronic structure of Ag7GeS5I superionic compound

NASA Astrophysics Data System (ADS)

Bletskan, Dmytro; Studenyak, Ihor; Bletskan, Mykhailo; Vakulchak, Vasyl

2018-05-01

This paper presents the originally results of ab initio calculations of electronic structure, total and partial densities of electronic states as well as electronic charge density distribution of Ag7GeS5I crystal performed within the density functional theory (DFT) in the local density approximation (LDA) for exchange-correlation potential. According to performed calculations, Ag7GeS5I is the direct-gap semiconductor with the valence band top and the conductivity band bottom in the Γ point of Brillouin zone. The band gap width calculated in the LDA-approximation is Egd = 0.73 eV. The analysis of total and partial densities of electronic states allow us to identify the atomic orbital contributions into the crystal orbitals as well as the formation data of chemical bond in the studied crystal. In the top part of Ag7GeS5I valence band it was revealed the considerable mixing (hybridization) of the occupied d-states of Ag noble metal and the delocalized p-states of sulfur and iodine, which is undoubtedly associated with the covalent character of chemical bond between S, I atoms and noble metal atom.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

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

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study.

PubMed

Yang, Zhi; Xiong, Shi-Jie

2008-09-28

The geometries stability, electronic properties, and magnetism of Y(n)O clusters up to n=14 are systematically studied with density functional theory. In the lowest-energy structures of Y(n)O clusters, the equilibrium site of the oxygen atom gradually moves from an outer site of the cluster, via a surface site, and finally, to an interior site as the number of the Y atoms increases from 2 to 14. Starting from n=12, the O atom falls into the center of the cluster with the Y atoms forming the outer frame. The results show that clusters with n=2, 4, 8, and 12 are more stable than their respective neighbors, and that the total magnetic moments of Y(n)O clusters are all quite small except Y(12)O cluster. The lowest-energy structure of Y(12)O cluster is a perfect icosahedron with a large magnetic moment 6mu(B). In addition, we find that the total magnetic moments are quenched for n=2, 6, and 8 due to the closed-shell electronic configuration. The calculated ionization potentials and electron affinities are in good agreement with the experimental results, which imply that the present theoretical treatments are satisfactory.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

Lowest-energy structures and electronic properties of Na-Si binary clusters from ab initio global search.

PubMed

Sai, Linwei; Tang, Lingli; Zhao, Jijun; Wang, Jun; Kumar, Vijay

2011-11-14

The ground state structures of neutral and anionic clusters of Na(n)Si(m) (1 ≤ n ≤ 3, 1 ≤ m ≤ 11) have been determined using genetic algorithm incorporated in first principles total energy code. The size dependence of the structural and electronic properties is discussed in detail. It is found that the lowest-energy structures of Na(n)Si(m) clusters resemble those of the pure Si clusters. Interestingly, Na atoms in neutral Na(n)Si(m) clusters are usually well separated by the Si(m) skeleton, whereas Na atoms can form Na-Na bonds in some anionic clusters. The ionization potentials, adiabatic electron affinities, and photoelectron spectra are also calculated and the results compare well with the experimental data. © 2011 American Institute of Physics

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

NASA Astrophysics Data System (ADS)

Mo, M. Z.; Shen, X.; Chen, Z.; Li, R. K.; Dunning, M.; Sokolowski-Tinten, K.; Zheng, Q.; Weathersby, S. P.; Reid, A. H.; Coffee, R.; Makasyuk, I.; Edstrom, S.; McCormick, D.; Jobe, K.; Hast, C.; Glenzer, S. H.; Wang, X.

2016-11-01

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined. This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.

Current Trends in Electronic Medication Reminders for Self Care.

PubMed

Fang, Kerry Y; Maeder, Anthony J; Bjering, Heidi

2016-01-01

Poor adherence to medication can lead to negative health outcomes and increased financial burdens. We present a literature review on electronic medication reminders used for medication adherence in self care settings, to identify current and possible future trends. A structured PubMed search based on extracted MeSH terms provided a total of 45 publications which were identified as most relevant. Three main categories of electronic solutions were identified: mobile phone reminders, in-home electronic reminder devices, and portable reminder devices.

Atomic and electronic structure of the CdTe(111)B–(2√3 × 4) orthogonal surface

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

Bekenev, V. L., E-mail: bekenev@ipms.kiev.ua; Zubkova, S. M.

2017-01-15

The atomic and electronic structure of four variants of Te-terminated CdTe(111)B–(2√3 × 4) orthogonal polar surface (ideal, relaxed, reconstructed, and reconstructed with subsequent relaxation) are calculated ab initio for the first time. The surface is modeled by a film composed of 12 atomic layers with a vacuum gap of ~16 Å in the layered superlattice approximation. To close Cd dangling bonds on the opposite side of the film, 24 fictitious hydrogen atoms with a charge of 1.5 electrons each are added. Ab initio calculations are performed using the Quantum Espresso program based on density functional theory. It is demonstrated thatmore » relaxation leads to splitting of the four upper layers. The band energy structures and total and layer-by-layer densities of electronic states for the four surface variants are calculated and analyzed.« less

Auger electron diffraction in thin CoO films on Au(1 1 1)

NASA Astrophysics Data System (ADS)

Chassé, A.; Niebergall, L.; Heiler, M.; Neddermeyer, H.; Schindler, K.-M.

The local structure of thin CoO films grown on a single crystal Au(1 1 1) surface has been studied by Auger electron diffraction (AED). Therefore, the angular dependence of the Auger electron intensity of Co-LMM and O-KLL Auger electrons was recorded in the total half-space above the film. Such 2 π-scans immediately reflect the symmetry of the surface and the local structure of the film. The experimental data are compared to multiple-scattering cluster calculations, where both the influence of multiple-scattering effects and effects of Auger transition matrix elements have been investigated. We have found that the AED patterns of a CoO film in forward-scattering conditions do not always provide straightforward information on the local structure of the film, whereas the multiple-scattering approximation applied gives very good agreement between experimental and theoretical results.

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

DOE PAGES

Isaacs, Eric B.; Wolverton, Chris

2018-02-26

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Inverse Band Structure Design via Materials Database Screening: Application to Square Planar Thermoelectrics

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

Isaacs, Eric B.; Wolverton, Chris

Electronic band structure contains a wealth of information on the electronic properties of a solid and is routinely computed. However, the more difficult problem of designing a solid with a desired band structure is an outstanding challenge. In order to address this inverse band structure design problem, we devise an approach using materials database screening with materials attributes based on the constituent elements, nominal electron count, crystal structure, and thermodynamics. Our strategy is tested in the context of thermoelectric materials, for which a targeted band structure containing both flat and dispersive components with respect to crystal momentum is highly desirable.more » We screen for thermodynamically stable or metastable compounds containing d 8 transition metals coordinated by anions in a square planar geometry in order to mimic the properties of recently identified oxide thermoelectrics with such a band structure. In doing so, we identify 157 compounds out of a total of over half a million candidates. After further screening based on electronic band gap and structural anisotropy, we explicitly compute the band structures for the several of the candidates in order to validate the approach. We successfully find two new oxide systems that achieve the targeted band structure. Electronic transport calculations on these two compounds, Ba 2PdO 3 and La 4PdO 7, confirm promising thermoelectric power factor behavior for the compounds. This methodology is easily adapted to other targeted band structures and should be widely applicable to a variety of design problems.« less

Where Is the Electronic Oscillator Strength? Mapping Oscillator Strength across Molecular Absorption Spectra.

PubMed

Zheng, Lianjun; Polizzi, Nicholas F; Dave, Adarsh R; Migliore, Agostino; Beratan, David N

2016-03-24

The effectiveness of solar energy capture and conversion materials derives from their ability to absorb light and to transform the excitation energy into energy stored in free carriers or chemical bonds. The Thomas-Reiche-Kuhn (TRK) sum rule mandates that the integrated (electronic) oscillator strength of an absorber equals the total number of electrons in the structure. Typical molecular chromophores place only about 1% of their oscillator strength in the UV-vis window, so individual chromophores operate at about 1% of their theoretical limit. We explore the distribution of oscillator strength as a function of excitation energy to understand this circumstance. To this aim, we use familiar independent-electron model Hamiltonians as well as first-principles electronic structure methods. While model Hamiltonians capture the qualitative electronic spectra associated with π electron chromophores, these Hamiltonians mistakenly focus the oscillator strength in the fewest low-energy transitions. Advanced electronic structure methods, in contrast, spread the oscillator strength over a very wide excitation energy range, including transitions to Rydberg and continuum states, consistent with experiment. Our analysis rationalizes the low oscillator strength in the UV-vis spectral region in molecules, a step toward the goal of oscillator strength manipulation and focusing.

Inner reorganization limiting electron transfer controlled hydrogen bonding: intra- vs. intermolecular effects.

PubMed

Martínez-González, Eduardo; Frontana, Carlos

2014-05-07

In this work, experimental evidence of the influence of the electron transfer kinetics during electron transfer controlled hydrogen bonding between anion radicals of metronidazole and ornidazole, derivatives of 5-nitro-imidazole, and 1,3-diethylurea as the hydrogen bond donor, is presented. Analysis of the variations of voltammetric EpIcvs. log KB[DH], where KB is the binding constant, allowed us to determine the values of the binding constant and also the electron transfer rate k, confirmed by experiments obtained at different scan rates. Electronic structure calculations at the BHandHLYP/6-311++G(2d,2p) level for metronidazole, including the solvent effect by the Cramer/Truhlar model, suggested that the minimum energy conformer is stabilized by intramolecular hydrogen bonding. In this structure, the inner reorganization energy, λi,j, contributes significantly (0.5 eV) to the total reorganization energy of electron transfer, thus leading to a diminishment of the experimental k.

On the nature of the lowest electron transitions in the borine dye derivatives benz[cd]indole

NASA Astrophysics Data System (ADS)

Kachkovsky, O. D.; Yashchuk, V. M.; Navozenko, O. M.; Naumenko, A. P.; Slominskii, Yu. L.

2014-09-01

The fluorescence and absorption spectra of new boron-containing dyes have been analyzed in detail basing on the results of quantum chemical calculations that were performed to obtain the equilibrium molecular geometry and electron structure of the dye molecules. It has been found that the cyclization of both terminal groups by BF2 bridge changes the total charge in the symmetrical dyes and practically does not change the bond lengths in the π-electron system which increases the quantum yield of fluorescence. The possibility to vary the absorption region and total neutral charge makes these dyes promising for using as additives in light emitting layers of OLED deposited by vacuum evaporation.

Three-dimensionality of the bulk electronic structure in WTe 2

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

Wu, Yun; Jo, Na Hyun; Mou, Daixiang

Inmore » this paper, we use temperature- and field-dependent resistivity measurements (Shubnikov–de Haas quantum oscillations) and ultrahigh-resolution, tunable, vacuum ultraviolet laser-based angle-resolved photoemission spectroscopy (ARPES) to study the three-dimensionality (3D) of the bulk electronic structure in WTe 2 , a type II Weyl semimetal. The bulk Fermi surface (FS) consists of two pairs of electron pockets and two pairs of hole pockets along the Χ–Γ–Χ direction as detected by using an incident photon energy of 6.7 eV, which is consistent with the previously reported data. However, if using an incident photon energy of 6.36 eV, another pair of tiny electron pockets is detected on both sides of the Γ point, which is in agreement with the small quantum oscillation frequency peak observed in the magnetoresistance. Therefore, the bulk, 3D FS consists of three pairs of electron pockets and two pairs of hole pockets in total. With the ability of fine tuning the incident photon energy, we demonstrate the strong three-dimensionality of the bulk electronic structure in WTe 2 . Finally, the combination of resistivity and ARPES measurements reveals the complete, and consistent, picture of the bulk electronic structure of this material.« less

Three-dimensionality of the bulk electronic structure in WTe 2

DOE PAGES

Wu, Yun; Jo, Na Hyun; Mou, Daixiang; ...

2017-05-18

Inmore » this paper, we use temperature- and field-dependent resistivity measurements (Shubnikov–de Haas quantum oscillations) and ultrahigh-resolution, tunable, vacuum ultraviolet laser-based angle-resolved photoemission spectroscopy (ARPES) to study the three-dimensionality (3D) of the bulk electronic structure in WTe 2 , a type II Weyl semimetal. The bulk Fermi surface (FS) consists of two pairs of electron pockets and two pairs of hole pockets along the Χ–Γ–Χ direction as detected by using an incident photon energy of 6.7 eV, which is consistent with the previously reported data. However, if using an incident photon energy of 6.36 eV, another pair of tiny electron pockets is detected on both sides of the Γ point, which is in agreement with the small quantum oscillation frequency peak observed in the magnetoresistance. Therefore, the bulk, 3D FS consists of three pairs of electron pockets and two pairs of hole pockets in total. With the ability of fine tuning the incident photon energy, we demonstrate the strong three-dimensionality of the bulk electronic structure in WTe 2 . Finally, the combination of resistivity and ARPES measurements reveals the complete, and consistent, picture of the bulk electronic structure of this material.« less

Electronic properties of carbon in the fcc phase.

NASA Astrophysics Data System (ADS)

Cab, Cesar; Canto, Gabriel

2005-03-01

The observation of a new carbon phase in nanoparticles obtained from Mexican crude oil having the face-centered-cubic structure (fcc) has been reported. However, more recently has been suggested that hydrogen is present in the samples forming CH with the zincblende structure. The structural and electronic properties of C(fcc) and CH(zincblende) are unknown. In the present work we have studied the electronic structure of C(fcc) and CH(zincblende) by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. We have analyzed the band structure, the local density of states (LDOS), and orbital population. We find that in contrast to graphite and diamond, both fcc carbon and CH with the zincblende structure exhibit metallic behavior. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt-M'exico) under Grants No. 43830-F, No. 44831-F, and No. 43828-Y.

Effect of disorder on the magnetic and electronic structure of a prospective spin-gapless semiconductor MnCrVAl

DOE PAGES

Kharel, P.; Herran, J.; Lukashev, P.; ...

2016-12-19

Recent discovery of a new class of materials, spin-gapless semiconductors (SGS), has attracted considerable attention in the last few years, primarily due to potential applications in the emerging field of spin-based electronics (spintronics). Here, we investigate structural, electronic, and magnetic properties of one potential SGS compound, MnCrVAl, using various experimental and theoretical techniques. Our calculations show that this material exhibits ≈ 0.5 eV band gap for the majority-spin states, while for the minority-spin it is nearly gapless. The calculated magnetic moment for the completely ordered structure is 2.9 μB/f.u., which is different from our experimentally measured value of almost zero.more » Here, this discrepancy is explained by the structural disorder. In particular, A2 type disorder, where Mn or Cr atoms exchange their positions with Al atoms, results in induced antiferromagnetic exchange coupling, which, at a certain level of disorder, effectively reduces the total magnetic moment to zero. This is consistent with our x-ray diffraction measurements which indicate the presence of A2 disorder in all of our samples. In addition, we also show that B2 disorder does not result in antiferromagnetic exchange coupling and therefore does not significantly reduce the total magnetic moment.« less

Structural, vibrational, electronic investigations and quantum chemical studies of 2-amino-4-methoxybenzothiazole.

PubMed

Arjunan, V; Raj, Arushma; Santhanam, R; Marchewka, M K; Mohan, S

2013-02-01

Extensive vibrational investigations of 2-amino-4-methoxybenzothiazole have been carried out with FTIR and FT-Raman spectral techniques. The electronic structure of the molecule has been analysed by UV-Visible and NMR spectroscopies. The DFT studies were carried out with B3LYP and HF methods utilising 6-31G(d,p), 6-311++G(d,p) and cc-pVDZ basis sets to determine the structural, thermodynamical, vibrational, electronic characteristics of the compound and also to understand the electronic and steric influence of the methoxy amino groups on the skeletal frequencies. The mixing of the fundamental modes was determined with the help of total energy distribution (TED). The energies of the frontier molecular orbitals have also been determined. The kinetic and thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intramolecular electronic interactions and their stabilisation energy. (1)H and (13)C NMR chemical shifts and the electronic transitions of the molecule are also discussed. Copyright © 2012 Elsevier B.V. All rights reserved.

Role of 5f electrons in the structural stability of light actinide (Th-U) mononitrides under pressure.

PubMed

Modak, P; Verma, Ashok K

2016-03-28

Pressure induced structural sequences and their mechanism for light actinide (Th-U) mononitrides were studied as a function of 5f-electron number using first-principles total energy and electronic structure calculations. Zero pressure lattice constants, bulk module and C11 elastic module vary systematically with 5f-electron number implying its direct role on crystal binding. There is a critical 5f-electron number below which the system makes B1-B2 and above it B1-R3̄m-B2 structural sequence under pressure. Also, the B1-B2 transition pressure increases with increasing 5f-electron number whereas an opposite trend is obtained for the B1-R3̄m transition pressure. The ascending of N p anti-bonding states through the Fermi level at high pressure is responsible for the structural instability of the system. Above the critical 5f-electron number in the system a narrow 5f-band occurs very close to the Fermi level which allows the system to lower its symmetry via band Jahn-Teller type lattice distortion and the system undergoes a B1-R3̄m phase transition. However, below the critical 5f-electron number this mechanism is not favorable due to a lack of sufficient 5f-state occupancy and thus the system undergoes a B1-B2 phase transition like other ionic solids.

Electronic structure and properties of lanthanum

NASA Astrophysics Data System (ADS)

Nixon, Lane; Papaconstantopoulos, Dimitrios

2008-03-01

The total energy and electronic structure of lanthanum have been calculated in the bcc, fcc, hcp and dhcp structures for pressures up to 50 GPa. The full potential linearized-augmented-planewave method was used with both the local-density and general-gradient approximations. The correct phase ordering has been found, with lattice parameters and bulk moduli in good agreement with experimental data. The GGA method shows excellent agreement overall while the LDA results show larger discrepancies. The calculated strain energies for the fcc and bcc structures demonstrate the respective stable and unstable configurations at ambient conditions. The calculated superconductivity properties under pressure for the fcc structure are also found to agree well with measurements. Both LDA and GGA, with minor differences, reproduce well the experimental results for Tc.

Structure and properties of microporous titanosilicate determined by first-principles calculations

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

Ching, W.Y.; Xu, Y.; Gu, Z.

1996-12-01

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain. {copyright} {ital 1996 The American Physicalmore » Society.}« less

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

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

Mo, M. Z., E-mail: mmo09@slac.stanford.edu; Shen, X.; Chen, Z.

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined.more » This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.« less

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

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

Mo, M. Z.; Shen, X.; Chen, Z.

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 µm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined.more » This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime« less

DFT investigations on mechanical stability, electronic structure and magnetism in Co2TaZ (Z = Al, Ga, In) heusler alloys

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Gupta, Dinesh C.

2017-12-01

Ferromagnetic Heusler compounds have vast and imminent applications for novel devices, smart materials thanks to density functional theory (DFT) based simulations, which have scored out a new approach to study these materials. We forecast the structural stability of Co2TaZ alloys on the basis of total energy calculations and mechanical stability criteria. The elastic constants, robust spin-polarized ferromagnetism and electron densities in these half-metallic alloys are also discussed. The observed structural aspects calculated to predict the stability and equilibrium lattice parameters agree well with the experimental results. The elastic parameters like elastic constants, bulk, Young’s and shear moduli, poison’s and Pugh ratios, melting temperatures, etc have been put together to establish their mechanical properties. The elaborated electronic band structures along with indirect band gaps and spin polarization favour the application of these materials in spintronics and memory device technology.

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

DOE PAGES

Mo, M. Z.; Shen, X.; Chen, Z.; ...

2016-08-04

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 µm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined.more » This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime« less

Total electron acceptor loading and composition affect hexavalent uranium reduction and microbial community structure in a membrane biofilm reactor.

PubMed

Ontiveros-Valencia, Aura; Zhou, Chen; Ilhan, Zehra Esra; de Saint Cyr, Louis Cornette; Krajmalnik-Brown, Rosa; Rittmann, Bruce E

2017-11-15

Molecular microbiology tools (i.e., 16S rDNA gene sequencing) were employed to elucidate changes in the microbial community structure according to the total electron acceptor loading (controlled by influent flow rate and/or medium composition) in a H 2 -based membrane biofilm reactor evaluated for removal of hexavalent uranium. Once nitrate, sulfate, and dissolved oxygen were replaced by U(VI) and bicarbonate and the total acceptor loading was lowered, slow-growing bacteria capable of reducing U(VI) to U(IV) dominated in the biofilm community: Replacing denitrifying bacteria Rhodocyclales and Burkholderiales were spore-producing Clostridiales and Natranaerobiales. Though potentially competing for electrons with U(VI) reducers, homo-acetogens helped attain steady U(VI) reduction, while methanogenesis inhibited U(VI) reduction. U(VI) reduction was reinstated through suppression of methanogenesis by addition of bromoethanesulfonate or by competition from SRB when sulfate was re-introduced. Predictive metagenome analysis further points out community changes in response to alterations in the electron-acceptor loading: Sporulation and homo-acetogenesis were critical factors for strengthening stable microbial U(VI) reduction. This study documents that sporulation was important to long-term U(VI) reduction, whether or not microorganisms that carry out U(VI) reduction mediated by cytochrome c 3 , such as SRB and ferric-iron-reducers, were inhibited. Copyright © 2017 Elsevier Ltd. All rights reserved.

Self-consistent average-atom scheme for electronic structure of hot and dense plasmas of mixture.

PubMed

Yuan, Jianmin

2002-10-01

An average-atom model is proposed to treat the electronic structures of hot and dense plasmas of mixture. It is assumed that the electron density consists of two parts. The first one is a uniform distribution with a constant value, which is equal to the electron density at the boundaries between the atoms. The second one is the total electron density minus the first constant distribution. The volume of each kind of atom is proportional to the sum of the charges of the second electron part and of the nucleus within each atomic sphere. By this way, one can make sure that electrical neutrality is satisfied within each atomic sphere. Because the integration of the electron charge within each atom needs the size of that atom in advance, the calculation is carried out in a usual self-consistent way. The occupation numbers of electron on the orbitals of each kind of atom are determined by the Fermi-Dirac distribution with the same chemical potential for all kinds of atoms. The wave functions and the orbital energies are calculated with the Dirac-Slater equations. As examples, the electronic structures of the mixture of Au and Cd, water (H2O), and CO2 at a few temperatures and densities are presented.

Fermi arcs vs. fermi pockets in electron-doped perovskite iridates

DOE PAGES

He, Junfeng; Hafiz, H.; Mion, Thomas R.; ...

2015-02-23

We report on an angle resolved photoemission (ARPES) study of bulk electron-doped perovskite iridate, (Sr 1-xLa x)₃Ir₂O₇. Fermi surface pockets are observed with a total electron count in keeping with that expected from La substitution. Depending on the energy and polarization of the incident photons, these pockets show up in the form of disconnected “Fermi arcs”, reminiscent of those reported recently in surface electron-doped Sr₂IrO₄. Our observed spectral variation is consistent with the coexistence of an electronic supermodulation with structural distortion in the system.

Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes

PubMed Central

Khan, Mohammad Irfan; Tyagi, Neha; Swaroop Khare, Purnima

2014-01-01

The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). The structural stability has been analyzed in terms of minimum ground state total energy, binding, and formation energy. As an effect of Mn doping (1–4 atoms), all the GaN nanotubes taken into consideration show semiconducting to metallic transition first and after certain level of Mn doping changes its trend. PMID:24707225

A Novel Intrinsic Interface State Controlled by Atomic Stacking Sequence at Interfaces of SiC/SiO2.

PubMed

Matsushita, Yu-Ichiro; Oshiyama, Atsushi

2017-10-11

On the basis of ab initio total-energy electronic-structure calculations, we find that electron states localized at the SiC/SiO 2 interface emerge in the energy region between 0.3 eV below and 1.2 eV above the bulk conduction-band minimum (CBM) of SiC, being sensitive to the sequence of atomic bilayers in SiC near the interface. These new interface states unrecognized in the past are due to the peculiar characteristics of the CBM states that are distributed along the crystallographic channels. We also find that the electron doping modifies the energetics among the different stacking structures. Implication for performance of electron devices fabricated on different SiC surfaces is discussed.

X-ray diffraction measurement of cosolvent accessible volume in rhombohedral insulin crystals

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

Soares, Alexei S.; Caspar, Donald L. D.

We report x-ray crystallographic measurement of the number of solvent electrons in the unit cell of a protein crystal equilibrated with aqueous solutions of different densities provides information about preferential hydration in the crystalline state. Room temperature and cryo-cooled rhombohedral insulin crystals were equilibrated with 1.2 M trehalose to study the effect of lowered water activity. The native and trehalose soaked crystals were isomorphous and had similar structures. Including all the low resolution data, the amplitudes of the structure factors were put on an absolute scale (in units of electrons per asymmetric unit) by constraining the integrated number of electronsmore » inside the envelope of the calculated protein density map to equal the number deduced from the atomic model. This procedure defines the value of F(0 0 0), the amplitude at the origin of the Fourier transform, which is equal to the total number of electrons in the asymmetric unit (i.e. protein plus solvent). Comparison of the F(0 0 0) values for three isomorphous pairs of room temperature insulin crystals, three with trehalose and three without trehalose, indicates that 75 ± 12 electrons per asymmetric unit were added to the crystal solvent when soaked in 1.2 M trehalose. If all the water in the crystal were available as solvent for the trehalose, 304 electrons would have been added. Thus, the co-solvent accessible volume is one quarter of the total water in the crystal. Finally, determination of the total number of electrons in a protein crystal is an essential first step for mapping the average density distribution of the disordered solvent.« less

X-ray diffraction measurement of cosolvent accessible volume in rhombohedral insulin crystals

DOE PAGES

Soares, Alexei S.; Caspar, Donald L. D.

2017-08-31

We report x-ray crystallographic measurement of the number of solvent electrons in the unit cell of a protein crystal equilibrated with aqueous solutions of different densities provides information about preferential hydration in the crystalline state. Room temperature and cryo-cooled rhombohedral insulin crystals were equilibrated with 1.2 M trehalose to study the effect of lowered water activity. The native and trehalose soaked crystals were isomorphous and had similar structures. Including all the low resolution data, the amplitudes of the structure factors were put on an absolute scale (in units of electrons per asymmetric unit) by constraining the integrated number of electronsmore » inside the envelope of the calculated protein density map to equal the number deduced from the atomic model. This procedure defines the value of F(0 0 0), the amplitude at the origin of the Fourier transform, which is equal to the total number of electrons in the asymmetric unit (i.e. protein plus solvent). Comparison of the F(0 0 0) values for three isomorphous pairs of room temperature insulin crystals, three with trehalose and three without trehalose, indicates that 75 ± 12 electrons per asymmetric unit were added to the crystal solvent when soaked in 1.2 M trehalose. If all the water in the crystal were available as solvent for the trehalose, 304 electrons would have been added. Thus, the co-solvent accessible volume is one quarter of the total water in the crystal. Finally, determination of the total number of electrons in a protein crystal is an essential first step for mapping the average density distribution of the disordered solvent.« less

Electron Emission from Amorphous Solid Water Induced by Passage of Energetic Protons and Fluorine Ions

PubMed Central

Toburen, L. H.; McLawhorn, S. L.; McLawhorn, R. A.; Carnes, K. D.; Dingfelder, M.; Shinpaugh, J. L.

2013-01-01

Absolute doubly differential electron emission yields were measured from thin films of amorphous solid water (ASW) after the transmission of 6 MeV protons and 19 MeV (1 MeV/nucleon) fluorine ions. The ASW films were frozen on thin (1-μm) copper foils cooled to approximately 50 K. Electrons emitted from the films were detected as a function of angle in both the forward and backward direction and as a function of the film thickness. Electron energies were determined by measuring the ejected electron time of flight, a technique that optimizes the accuracy of measuring low-energy electron yields, where the effects of molecular environment on electron transport are expected to be most evident. Relative electron emission yields were normalized to an absolute scale by comparison of the integrated total yields for proton-induced electron emission from the copper substrate to values published previously. The absolute doubly differential yields from ASW are presented along with integrated values, providing single differential and total electron emission yields. These data may provide benchmark tests of Monte Carlo track structure codes commonly used for assessing the effects of radiation quality on biological effectiveness. PMID:20681805

Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

NASA Astrophysics Data System (ADS)

Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

2015-01-01

Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

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2012-01-25

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Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

NASA Astrophysics Data System (ADS)

Blum, Volker

This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

Atomic structures and electronic properties of 2H-NbSe2: The impact of Ti doping

NASA Astrophysics Data System (ADS)

Li, Hongping; Chen, Lin; Zhang, Kun; Liang, Jiaqing; Tang, Hua; Li, Changsheng; Liu, Xiaojuan; Meng, Jian; Wang, Zhongchang

2014-09-01

Layered transition metal dichalcogenides have aroused renewed interest as electronic materials, yet their electronic performances could be modified by chemical doping. Here, we perform a systematic first-principles calculation to investigate the effect of Ti doping on atomic structure and electronic properties of the 2H-NbSe2. We consider a total of three possible Ti-doping models and find that both the substitution and intercalated models are chemically preferred with the intercalation model being more favorable than the substitution one. Structural analyses reveal a slight lattice distortion triggered by Ti doping, but the original structure of 2H-NbSe2 is maintained. We also observe an expansion of c axis in the substituted model, which is attributed to the reduced van der Waals interaction arising from the increased Se-Se bond length. Our calculations also predict that the electron transport properties can be enhanced by the Ti doping, especially for the Ti-intercalated 2H-NbSe2, which should be beneficial for the realization of superconductivity. Furthermore, the covalence element is found in the Ti-Se bonds, which is ascribed to the hybridization of Ti 3d and Se 4p orbitals. The findings indicate that doping of transition metals can be regarded as a useful way to tailor electronic states so as to improve electron transport properties of 2H-NbSe2.

Structural stability and electronic behaviors of Co1-xOsxSi and macroscopic magnetic susceptibilities of CoSi and OsSi: GGA-PBEsol, GW-approximation and QTAIM investigations

NASA Astrophysics Data System (ADS)

Bouafia, H.; Sahli, B.; Timaoui, M. A.; Djebour, B.; Hiadsi, S.; Abidri, B.

2018-02-01

The present work represents a theoretical investigation based on FP-(L)APW + lo method of structural properties, mechanical stability and electronic properties of Co1-xOsxSi as well as the macroscopic magnetic susceptibilities of CoSi and OsSi. The structural properties such as cell parameter, bulk modulus, internal parameters and total energy of non-magnetic NM, ferromagnetic FM and antiferromagnetic AFM phases were predicted by GGA-PBEsol semilocal functional. The obtained results for CoSi and OsSi are in good agreement with those found previously. The spin, orbital and total macroscopic magnetic susceptibilities of CoSi and OsSi have been estimated and confirmed that these compounds are diamagnetic. The total energy of the ferromagnetic phase of Co1-xOsxSi (with x = 0.25, 0.5 and 0.75) is the lowest indicating that they are ferromagnetic materials. The generalized stability criteria indicate that Co1-xOsxSi maintain their mechanical stabilities under a hydrostatic pressure less than 10 GPa. The electronic properties calculated by GW-approximation indicate that CoSi and Co1-xOsxSi (with x = 0.25, 0.50 and 0.75) are semimetals whereas OsSi is a semiconductor with a pseudo-direct band-gap. The topological analysis by QTAIM and the charge density plots indicate that the strong covalent character is predominant for Cosbnd Si, Ossbnd Si and Cosbnd Os bonds.

Spin-orbit excitations and electronic structure of the putative Kitaev magnet α -RuCl3

NASA Astrophysics Data System (ADS)

Sandilands, Luke J.; Tian, Yao; Reijnders, Anjan A.; Kim, Heung-Sik; Plumb, K. W.; Kim, Young-June; Kee, Hae-Young; Burch, Kenneth S.

2016-02-01

Mott insulators with strong spin-orbit coupling have been proposed to host unconventional magnetic states, including the Kitaev quantum spin liquid. The 4 d system α -RuCl3 has recently come into view as a candidate Kitaev system, with evidence for unusual spin excitations in magnetic scattering experiments. We apply a combination of optical spectroscopy and Raman scattering to study the electronic structure of this material. Our measurements reveal a series of orbital excitations involving localized total angular momentum states of the Ru ion, implying that strong spin-orbit coupling and electron-electron interactions coexist in this material. Analysis of these features allows us to estimate the spin-orbit coupling strength, as well as other parameters describing the local electronic structure, revealing a well-defined hierarchy of energy scales within the Ru d states. By comparing our experimental results with density functional theory calculations, we also clarify the overall features of the optical response. Our results demonstrate that α -RuCl3 is an ideal material system to study spin-orbit coupled magnetism on the honeycomb lattice.

Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory.

PubMed

Huang, Xintao; Yang, Jucai

2017-12-26

The most stable structures and electronic properties of TmSi n (n = 3-10) clusters and their anions have been probed by using the ABCluster global search technique combined with the PBE, TPSSh, and B3LYP density functional methods. The results revealed that the most stable structures of neutral TmSi n and their anions can be regarded as substituting a Si atom of the ground state structure of Si n + 1 with a Tm atom. The reliable AEAs, VDEs and simulated PES of TmSi n (n = 3-10) are presented. Calculations of HOMO-LUMO gap revealed that introducing Tm atom to Si cluster can improve photochemical reactivity of the cluster. The NPA analyses indicated that the 4f electron of Tm atom in TmSi n (n = 3-10) and their anions do not participate in bonding. The total magnetic moments of TmSi n are mainly provided by the 4f electrons of Tm atom. The dissociation energy of Tm atom from the most stable structure of TmSi n and their anions has been calculated to examine relative stability.

Structural, electronic and magnetic properties of Ti n Mo ( n = 1 - 7) clusters

NASA Astrophysics Data System (ADS)

Zhang, Ge; Zhai, Zhongyuan; Sheng, Yong

2017-04-01

The ground state structures of TinMo and Tin+1 (n = 1 - 7) clusters and their structural, electronic and magnetic properties are investigated with the density functional method at B3LYP/LanL2DZ level. One Mo atom substituted Tin+1 structure is the dominant growth pattern, and the TinMo clusters exhibit enhanced structural stabilities according to the averaged binding energies. The electronic properties are also discussed by investigating chemical hardness and HOMO-LUMO energy gap. The results reveal that Ti3Mo and Ti5Mo keep higher chemical stabilities when compared with the other clusters. For all the studied clusters, the Mo atoms always get electrons from Ti atoms and present negative charges. Moreover, the doping of Mo in the bare titanium clusters can alter the magnetic moments of them. Ti3Mo and Ti5Mo show relatively large total magnetic moments, which may be related to the presence of exchange splitting behavior in their densities of states. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-70589-8

Composition Formulas of Inorganic Compounds in Terms of Cluster Plus Glue Atom Model.

PubMed

Ma, Yanping; Dong, Dandan; Wu, Aimin; Dong, Chuang

2018-01-16

The present paper attempts to identify the molecule-like structural units in inorganic compounds, by applying the so-called "cluster plus glue atom model". This model, originating from metallic glasses and quasi-crystals, describes any structure in terms of a nearest-neighbor cluster and a few outer-shell glue atoms, expressed in the cluster formula [cluster](glue atoms). Similar to the case for normal molecules where the charge transfer occurs within the molecule to meet the commonly known octet electron rule, the octet state is reached after matching the nearest-neighbor cluster with certain outer-shell glue atoms. These kinds of structural units contain information on local atomic configuration, chemical composition, and electron numbers, just as for normal molecules. It is shown that the formulas of typical inorganic compounds, such as fluorides, oxides, and nitrides, satisfy a similar octet electron rule, with the total number of valence electrons per unit formula being multiples of eight.

Magnetic ground state and electronic structure of CeRu(2)Al(10).

PubMed

Goraus, Jerzy; Ślebarski, Andrzej

2012-03-07

We present a combined theoretical and experimental study of the electronic structure for CeRu(2)Al(10) based on ab initio band structure calculations and x-ray photoemission spectroscopy (XPS) data. Our calculations were performed for the base unit cell and for the hypothetical unit cell which enables antiferromagnetic ordering. The stability of the magnetic phase was investigated within fixed spin moment calculations. When additional 4f correlations are not included in the LSDA C U approach, CeRu(2)Al(10) exhibits an unstable magnetic configuration with the difference in total energy per unit cell between the weakly magnetic state and the non-magnetic one of the order ~0.3 meV. We found that Coulomb correlations among 4f electrons, when they are included in the LSDA C U approach, stabilize the magnetic structure. In the weakly correlated system (small U) an antiferromagnetic (AFM) ground state with the lowest total energy is preferred. The situation is, however, the opposite when the 4f correlations are strong. In this case the ferromagnetic (FM) ground state is preferred. By comparing our calculations with the experimental data we conclude that the 4f correlations in CeRu(2)Al(10) are weak. We also carried out a structural relaxation of atomic positions within the Cmcm unit cell and we found that the Al atoms exhibit noticeable displacement from their positions known from x-ray diffraction (XRD) analysis.

Effect of doping on electronic properties of HgSe

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

Nag, Abhinav, E-mail: abhinavn76@gmail.com; Sastri, O. S. K. S., E-mail: sastri.osks@gmail.com; Kumar, Jagdish, E-mail: jagdishphysicist@gmail.com

2016-05-23

First principle study of electronic properties of pure and doped HgSe have been performed using all electron Full Potential Linearized Augmented Plane Wave (FP-LAPW) method using ELK code. The electronic exchange and co-relations are considered using Generalized Gradient Approach (GGA). Lattice parameter, Density of States (DOS) and Band structure calculations have been performed. The total energy curve (Energy vs Lattice parameter), DOS and band structure calculations are in good agreement with the experimental values and those obtained using other DFT codes. The doped material is studied within the Virtual Crystal Approximation (VCA) with doping levels of 10% to 25% ofmore » electrons (hole) per unit cell. Results predict zero band gap in undopedHgSe and bands meet at Fermi level near the symmetry point Γ. For doped HgSe, we found that by electron (hole) doping, the point where conduction and valence bands meet can be shifted below (above) the fermi level.« less

Bend-imitating models of abruptly bent electron waveguides

NASA Astrophysics Data System (ADS)

Vakhnenko, Oleksiy O.

2011-07-01

The fundamentals of bend-imitating approach regarding the one-electron quantum mechanics in abruptly bent ideal electron waveguides are given. In general, the theory allows to model each particular circularlike bend of a continuous quantum wire as some effective multichannel scatterer being pointlike in longitudinal direction. Its scattering ability is determined by the bending angle, mean bending radius, lateral coordinate (or coordinates) in wire cross section, time (or electronic energy), and possibly by the applied magnetic field. In an equivalent formulation, the theory gives rise to rather simple matching rules for the electron wave function and its longitudinal derivative affecting only the straight parts of a wire and thereby permitting to bypass a detailed quantum mechanical consideration of elbow domains. The proposed technique is applicable for the analytical investigation of spectral and transport electronic properties related to the ideal abruptly bent 3D wirelike structures of fixed cross section and is adaptable to the 2D wirelike structures as well as to the wirelike structures subjected to the magnetic field perpendicular to the plane of wire bending. In the framework of bend-imitating approach, the investigation of electron scattering in a singly bent 2D quantum wire and a doubly bent 2D quantum wire with S-like bend has been made and the explicit dependences of transmission and reflection coefficients on geometrical parameters of respective structure as well as on electron energy have been obtained. The total suppression of mixing between the scattering channels of S-like bent quantum wire is predicted.

Efficient and accurate treatment of electron correlations with correlation matrix renormalization theory

DOE PAGES

Yao, Y. X.; Liu, J.; Liu, C.; ...

2015-08-28

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We alsomore » show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.« less

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

DOE PAGES

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.; ...

2017-04-06

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Ab initio simulations of the dynamic ion structure factor of warm dense lithium

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

Witte, B. B. L.; Shihab, M.; Glenzer, S. H.

Here, we present molecular dynamics simulations based on finite-temperature density functional theory that determine self-consistently the dynamic ion structure factor and the electronic form factor in lithium. Our comprehensive data set allows for the calculation of the dispersion relation for collective excitations, the calculation of the sound velocity, and the determination of the ion feature from the total electronic form factor and the ion structure factor. The results are compared with available experimental x-ray and neutron scattering data. Good agreement is found for both the liquid metal and warm dense matter domain. Finally, we study the impact of possible targetmore » inhomogeneities on x-ray scattering spectra.« less

Electronic structure and partial charge distribution of doxorubicin under different molecular environments

NASA Astrophysics Data System (ADS)

Poudel, Lokendra

Doxorubicin (trade name Adriamycin, abbreviated DOX) is a well-known an- thracyclic chemotherapeutic used in treating a variety of cancers including acute leukemia, lymphoma, multiple myeloma, and a range of stomach, lung, bladder, bone, breast, and ovarian cancers. The purpose of the present work is to study electronic structure, partial charge distribution and interaction energy of DOX under different environments. It provides a framework for better understanding of bioactivity of DOX with DNA. While in this work, we focus on DOX -- DNA interactions; the obtained knowledge could be translated to other drug -- target interactions or biomolecular interactions. The electronic structure and partial charge distribution of DOX in three dierent molecular environments: isolated, solvated, and intercalated into a DNA complex,were studied by rst principles density functional methods. It is shown that the addition of solvating water molecules to DOX and the proximity and interaction with DNA has a signicant impact on the electronic structure as well as the partial charge distribution. The calculated total partial charges for DOX in the three models are 0.0, +0.123 and -0.06 electrons for the isolated, solvated, and intercalated state, respectively. Furthermore, by using the more accurate ab initio partial charge values on every atom in the models, signicant improvement in estimating the DOX-DNA interaction energy is obtained in conjunction with the NAnoscale Molecular Dynamics (NAMD) code. The electronic structure of the DOX-DNA is further elucidated by resolving the total density of states (TDOS) into dierent functional groups of DOX, DNA, water, co-crystallized Spermine molecule, and Na ions. The surface partial charge distribution in the DOX-DNA is calculated and displayed graphically. We conclude that the presence of the solvent as well as the details of the interaction geometry matter greatly in the determination of the stability of the DOX complexion. Ab initio calculations on realistic models are an important step towards a more accurate description of biomolecular interaction and in the eventual understanding of long-range interactions in biomolecular systems.

Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

2017-01-01

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

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

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less

Energies and densities of electrons confined in elliptical and ellipsoidal quantum dots

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

Halder, Avik; Kresin, Vitaly V.

Here, we consider a droplet of electrons confined within an external harmonic potential well of elliptical or ellipsoidal shape, a geometry commonly encountered in work with semiconductor quantum dots and other nanoscale or mesoscale structures. For droplet sizes exceeding the effective Bohr radius, the dominant contribution to average system parameters in the Thomas– Fermi approximation comes from the potential energy terms, which allows us to derive expressions describing the electron droplet’s shape and dimensions, its density, total and capacitive energy, and chemical potential. Our analytical results are in very good agreement with experimental data and numerical calculations, and make itmore » possible to follow the dependence of the properties of the system on its parameters (the total number of electrons, the axial ratios and curvatures of the confinement potential, and the dielectric constant of the material). One interesting feature is that the eccentricity of the electron droplet is not the same as that of its confining potential well.« less

Energies and densities of electrons confined in elliptical and ellipsoidal quantum dots

DOE PAGES

Halder, Avik; Kresin, Vitaly V.

2016-08-09

Here, we consider a droplet of electrons confined within an external harmonic potential well of elliptical or ellipsoidal shape, a geometry commonly encountered in work with semiconductor quantum dots and other nanoscale or mesoscale structures. For droplet sizes exceeding the effective Bohr radius, the dominant contribution to average system parameters in the Thomas– Fermi approximation comes from the potential energy terms, which allows us to derive expressions describing the electron droplet’s shape and dimensions, its density, total and capacitive energy, and chemical potential. Our analytical results are in very good agreement with experimental data and numerical calculations, and make itmore » possible to follow the dependence of the properties of the system on its parameters (the total number of electrons, the axial ratios and curvatures of the confinement potential, and the dielectric constant of the material). One interesting feature is that the eccentricity of the electron droplet is not the same as that of its confining potential well.« less

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

NASA Astrophysics Data System (ADS)

Jones, D. B.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; Blanco, F.; García, G.; Brunger, M. J.

2016-04-01

We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20-250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da Costa et al. [Phys. Rev. A 85, 062706 (2012)] and Regeta and Allan [Phys. Rev. A 91, 012707 (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron-furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented.

The physics of solid-state neutron detector materials and geometries.

PubMed

Caruso, A N

2010-11-10

Detection of neutrons, at high total efficiency, with greater resolution in kinetic energy, time and/or real-space position, is fundamental to the advance of subfields within nuclear medicine, high-energy physics, non-proliferation of special nuclear materials, astrophysics, structural biology and chemistry, magnetism and nuclear energy. Clever indirect-conversion geometries, interaction/transport calculations and modern processing methods for silicon and gallium arsenide allow for the realization of moderate- to high-efficiency neutron detectors as a result of low defect concentrations, tuned reaction product ranges, enhanced effective omnidirectional cross sections and reduced electron-hole pair recombination from more physically abrupt and electronically engineered interfaces. Conversely, semiconductors with high neutron cross sections and unique transduction mechanisms capable of achieving very high total efficiency are gaining greater recognition despite the relative immaturity of their growth, lithographic processing and electronic structure understanding. This review focuses on advances and challenges in charged-particle-based device geometries, materials and associated mechanisms for direct and indirect transduction of thermal to fast neutrons within the context of application. Calorimetry- and radioluminescence-based intermediate processes in the solid state are not included.

First principle calculation in FeCo overlayer on GaAs substrate

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

Jain, Vishal, E-mail: vjain045@gmail.com; Lakshmi, N.; Jain, Vivek Kumar

In this work the first principle electronic structure calculation is reported for FeCo/GaAs thin film system to investigate the effect of orientation on the electronic structural properties. A unit cell describing FeCo layers and GaAs layers is constructed for (100), (110), (111) orientation with vacuum of 30Å to reduce dimensions. It is found that although the (110) orientation is energetically more favorable than others, the magnetic moment is quite large in (100) and (111) system compared to the (110) and is due to the total DOS variation with orientation.

Electronic band structure of LaCoO3/Y/Mn compounds

NASA Astrophysics Data System (ADS)

Rahnamaye Aliabad, H. A.; Hesam, V.; Ahmad, Iftikhar; Khan, Imad

2013-02-01

Spin polarization effects on electronic properties of pure LaCoO3 and doped compounds (La0.5Y0.5CoO3, LaCo0.5Mn0.5O3) in the rhombohedral phase have been studied. We have employed the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA+U) under density functional theory (DFT). The calculated band structures along with total as well as partial densities of states reveal that Y and Mn impurities have a significant effect on the structural and electronic properties of LaCoO3. It is found that Mn alters insulating behavior of this compound to the half metallic for spin up state. Obtained results show that the magnetic moment for the Co-3d state is near 3.12μB in LaCoO3 compound which increases and decreases with addition of Y and Mn dopants respectively.

DFT-BASED AB INITIO STUDY OF THE ELECTRONIC AND OPTICAL PROPERTIES OF CESIUM BASED FLUORO-PEROVSKITE CsMF3 (M = Ca AND Sr)

NASA Astrophysics Data System (ADS)

Harmel, M.; Khachai, H.; Ameri, M.; Khenata, R.; Baki, N.; Haddou, A.; Abbar, B.; UǦUR, Ş.; Omran, S. Bin; Soyalp, F.

2012-12-01

Density functional theory (DFT) is performed to study the structural, electronic and optical properties of cubic fluoroperovskite AMF3 (A = Cs; M = Ca and Sr) compounds. The calculations are based on the total-energy calculations within the full-potential linearized augmented plane wave (FP-LAPW) method. The exchange-correlation potential is treated by local density approximation (LDA) and generalized gradient approximation (GGA). The structural properties, including lattice constants, bulk modulus and their pressure derivatives are in very good agreement with the available experimental and theoretical data. The calculations of the electronic band structure, density of states and charge density reveal that compounds are both ionic insulators. The optical properties (namely: the real and the imaginary parts of the dielectric function ɛ(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 40.0 eV.

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

NASA Astrophysics Data System (ADS)

Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

2017-02-01

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5-6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

A fine-structural survey of the pulpal innervation in the rat mandibular incisor.

PubMed

Bishop, M A

1981-02-01

The innervation of the rat incisor pulp has been studied using transmission electron microscopy and light microscopy. Transverse sections of mandibular incisor pulp (380-460 gm rats) from numerous positions in the long axis of the tooth were examined systematically in the electron microscopy. Quantitative data on total axon populations were obtained. The nerve fibers were found to pass through the lingual half of the pulp from the apical end to within 2 mm of the incisal tip. Although the nerve fibers were seen to lie amongst the connective tissue cells between the blood vessels, the electron microscopic observations showed that the blood vessels are not innervated. Throughout their pulpal course the nerve fibers showed no trace of perineurial investment. Virtually all the axons were unmyelinated. Total numbers of axons were small (233-328) and peak diameters of 0.3-0.4 microM confirmed the observed immature appearance of the nerve supply. Obvious nerve endings were seldom observed and the axons showed no structural association with odontoblasts. The evidence indicates that, although most axons terminate near the incisal end of the tooth, no specific structure is supplied. The qualitative features of the axons do not suggest autonomic function; however, they are consistent with a sensory role.

Investigations on the electronic, structural, magnetic properties related to shape-memory behavior in Ti{sub 2}CoX (X=Al, Ga, In)

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

Wei, Xiao-Ping, E-mail: weixp2008@gmail.com; Chu, Yan-Dong; Sun, Xiao-Wei

2015-02-15

Highlights: • The analysis of phase stability trend is studied for Ti{sub 2}CoX(X = Al, Ga, In). • Ti{sub 2}CoGa is more suitable as shape memory alloy. • Total magnetic moments disappear with a increase of c/a ratio for all systems. • Density of states at the Fermi level are also shown. - Abstract: Using the full-potential local orbital minimum-basis method, we have performed a systematic investigations on the electronic, structural, and magnetic properties related to shape memory applications for Ti{sub 2}CoX (X=Al, Ga, In) alloys. Our results confirm that these alloys are half-metallic ferromagnets with total magnetic moment ofmore » 2μ{sub B} per formula unit in austenite phase, and undergo a martensitic transformation at low temperatures. The relative stabilities of the martensitic phases differ considerably between Ti{sub 2}CoX (X=Al, Ga, In). Details of the electronic structures suggest that the differences in hybridizations between the magnetic components are responsible for trends of phase. Quantitative estimates for the energetics and the magnetizations indicate that Ti{sub 2}CoGa is a promising candidate for shape memory applications.« less

A minimal model for the structural energetics of VO2

NASA Astrophysics Data System (ADS)

Kim, Chanul; Marianetti, Chris; The Marianetti Group Team

Resolving the structural, magnetic, and electronic structure of VO2 from the first-principles of quantum mechanics is still a forefront problem despite decades of attention. Hybrid functionals have been shown to qualitatively ruin the structural energetics. While density functional theory (DFT) combined with cluster extensions of dynamical mean-field theory (DMFT) have demonstrated promising results in terms of the electronic properties, structural phase stability has not yet been addressed. In order to capture the basic physics of the structural transition, we propose a minimal model of VO2 based on the one dimensional Peierls-Hubbard model and parameterize this based on DFT calculations of VO2. The total energy versus dimerization in the minimal mode is then solved numerically exactly using density matrix renormalization group (DMRG) and compared to the Hartree-Fock solution. We demonstrate that the Hartree-Fock solution exhibits the same pathologies as DFT+U, and spin density functional theory for that matter, while the DMRG solution is consistent with experimental observation. Our results demonstrate the critical role of non-locality in the total energy, and this will need to be accounted for to obtain a complete description of VO2 from first-principles. The authors acknowledge support from FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.

Electronic structure, thermodynamic properties and hydrogenation of LaPtIn and CePtIn compounds by ab-initio methods

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

Jezierski, Andrzej, E-mail: andrzej.jezierski@ifmpan.poznan.pl; Szytuła, Andrzej

2016-02-15

The electronic structures and thermodynamic properties of LaPtIn and CePtIn are studied by means of ab-initio full-relativistic full-potential local orbital basis (FPLO) method within densities functional (DFT) methodologies. We have also examined the influence of hydrogen on the electronic structure and stability of CePtInH and LaPtInH systems. The positions of the hydrogen atoms have been found from the minimum of the total energy. Our calculations have shown that band structure and topology of the Fermi surfaces changed significantly during the hydrogenation. The thermodynamic properties (bulk modulus, Debye temperatures, constant pressure heat capacity) calculated in quasi-harmonic Debye-Grüneisen model are in amore » good agreement with the experimental data. We have applied different methods of the calculation of the equation of states (EOS) (Murnaghan, Birch-Murnaghan, Poirier–Tarantola, Vinet). The thermodynamic properties are presented for the pressure 0« less

Coronal electron stream and Langmuir wave detection inside a propagation channel at 4.3 AU

NASA Technical Reports Server (NTRS)

Buttighoffer, A.; Pick, M.; Roelof, E. C.; Hoang, S.; Mangeney, A.; Lanzerotti, L. J.; Forsyth, R. J.; Phillips, J. L.

1995-01-01

Observations of an energetic interplanetary electron event associated with the production of Langmuir waves, both of which are identified at 4.3 AU by instruments on the Ulysses spacecraft, are presented in this paper. This electron event propagates inside a well-defined magnetic structure. The existence of this structure is firmly established by joint particle and plasma observations made by Ulysses instruments. Its local estimated radial width is of the order of 2.3 x 10(exp 7) km (0.15 AU). The electron beam is associated with a type III burst observed from Earth at high frequencies and at low frequencies from Ulysses in association with Langmuir waves detected inside the structure. The consistency of local (Ulysses) and remote (Earth) observations in terms of temporal and geometrical considerations establishes that the structure is anchored in the solar corona near the solar active region responisble for the observed type III emission and gives an accurate determination of the injection time for the observed electron beam. Propagation analysis of the electron event is presented. In order to quantify the magnetic field properties, a variance analysis has been performed and is presented in this paper. The analysis establishes that inside the structure the amount of magnetic energy involved in the fluctuations is less than 4% of the total magnetic energy; the minimal variance direction is well defined and in coincidence with the direction of the mean magnetic field. This configuration may produce conditions favorable for scatter free streaming of energetic electrons and/or Langmuir wave production. The results presented show that the magnetic field might play a role in stabilizing the coronal-origin plasma structures and then preserving them to large, approximately 4 AU, distances in the heliosphere.

77 FR 19034 - Agency Information Collection Activities: Proposed Collection; Comments Requested; Application...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-03-29

... those who are to respond, including through the use of appropriate automated, electronic, mechanical, or... any changes of business structure. (5) An estimate of the total number of respondents and the amount...

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

Seña, N.; Dussan, A.; Mesa, F.

We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn{sub Ga} substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μ{sub B}/Mn-atom. The results indicate that the magnetic ground statemore » originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.« less

The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations

NASA Astrophysics Data System (ADS)

Shen, Ke-Sheng; Jiao, Zhao-Yong; Zhang, Xian-Zhou; Huang, Xiao-Fen

2013-11-01

The structural, electronic and optical properties of the CuGa (Se x S1- x )2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.

Optical properties of ion beam textured metals. [using copper, silicon, aluminum, titanium and stainless steels

NASA Technical Reports Server (NTRS)

Hudson, W. R.; Weigand, A. J.; Mirtich, M. J.

1977-01-01

Copper, silicon, aluminum, titanium and 316 stainless steel were textured by 1000 eV xenon ions from an 8 cm diameter electron bombardment ion source. Simultaneously sputter-deposited tantalum was used to facilitate the development of the surface microstructure. Scanning electron microscopy of the ion textured surfaces revealed two types of microstructure. Copper, silicon, and aluminum developed a cone structure with an average peak-to-peak distance ranging from 1 micron for silicon to 6 microns for aluminum. Titanium and 316 stainless steel developed a serpentine ridge structure. The average peak-to-peak distance for both of these materials was 0.5 micron. Spectral reflectance was measured using an integrating sphere and a holraum reflectometer. Total reflectance for air mass 0 and 2, solar absorptance and total emittance normalized for a 425 K black body were calculated from the reflectance measurements.

High quantum efficiency photocathode simulation for the investigation of novel structured designs

DOE PAGES

MacPhee, A. G.; Nagel, S. R.; Bell, P. M.; ...

2014-09-02

A computer model in CST Studio Suite has been developed to evaluate several novel geometrically enhanced photocathode designs. This work was aimed at identifying a structure that would increase the total electron yield by a factor of two or greater in the 1–30 keV range. The modeling software was used to simulate the electric field and generate particle tracking for several potential structures. The final photocathode structure has been tailored to meet a set of detector performance requirements, namely, a spatial resolution of <40 μm and a temporal spread of 1–10 ps. As a result, we present the details ofmore » the geometrically enhanced photocathode model and resulting static field and electron emission characteristics.« less

Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

NASA Astrophysics Data System (ADS)

Romanyuk, O.; Supplie, O.; Susi, T.; May, M. M.; Hannappel, T.

2016-10-01

The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2 ×2 ) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2 p , P 2 p , and Si 2 p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces.

Importance of Relativistic Effects and Electron Correlation in Structure Factors and Electron Density of Diphenyl Mercury and Triphenyl Bismuth.

PubMed

Bučinský, Lukáš; Jayatilaka, Dylan; Grabowsky, Simon

2016-08-25

This study investigates the possibility of detecting relativistic effects and electron correlation in single-crystal X-ray diffraction experiments using the examples of diphenyl mercury (HgPh2) and triphenyl bismuth (BiPh3). In detail, the importance of electron correlation (ECORR), relativistic effects (REL) [distinguishing between total, scalar and spin-orbit (SO) coupling relativistic effects] and picture change error (PCE) on the theoretical electron density, its topology and its Laplacian using infinite order two component (IOTC) wave functions is discussed. This is to develop an understanding of the order of magnitude and shape of these different effects as they manifest in the electron density. Subsequently, the same effects are considered for the theoretical structure factors. It becomes clear that SO and PCE are negligible, but ECORR and scalar REL are important in low- and medium-order reflections on absolute and relative scales-not in the high-order region. As a further step, Hirshfeld atom refinement (HAR) and subsequent X-ray constrained wavefunction (XCW) fitting have been performed for the compound HgPh2 with various relativistic and nonrelativistic wave functions against the experimental structure factors. IOTC calculations of theoretical structure factors and relativistic HAR as well as relativistic XCW fitting are presented for the first time, accounting for both scalar and spin-orbit relativistic effects.

Silicon quantum dots embedded in a SiO2 matrix: From structural study to carrier transport properties

NASA Astrophysics Data System (ADS)

Garcia-Castello, Nuria; Illera, Sergio; Guerra, Roberto; Prades, Joan Daniel; Ossicini, Stefano; Cirera, Albert

2013-08-01

We study the details of electronic transport related to the atomistic structure of silicon quantum dots embedded in a silicon dioxide matrix using ab initio calculations of the density of states. Several structural and composition features of quantum dots (QDs), such as diameter and amorphization level, are studied and correlated with transport under transfer Hamiltonian formalism. The current is strongly dependent on the QD density of states and on the conduction gap, both dependent on the dot diameter. In particular, as size increases, the available states inside the QD increase, while the QD band gap decreases due to relaxation of quantum confinement. Both effects contribute to increasing the current with the dot size. Besides, valence band offset between the band edges of the QD and the silica, and conduction band offset in a minor grade, increases with the QD diameter up to the theoretical value corresponding to planar heterostructures, thus decreasing the tunneling transmission probability and hence the total current. We discuss the influence of these parameters on electron and hole transport, evidencing a correlation between the electron (hole) barrier value and the electron (hole) current, and obtaining a general enhancement of the electron (hole) transport for larger (smaller) QD. Finally, we show that crystalline and amorphous structures exhibit enhanced probability of hole and electron current, respectively.

Ab initio study on rare-earth iron-pnictides RFeAsO (R = Pr, Nd, Sm, Gd) in low-temperature Cmma phase

NASA Astrophysics Data System (ADS)

Eryigit, Resul; Gurel, Tanju; Erturk, Esra; Lukoyanov, A. V.; Akcay, Guven; Anisimov, V. I.

2014-03-01

We present density functional theory calculations on iron-based pnictides RFeAsO (R = Pr, Nd, Sm, Gd). The calculations have been carried out using plane-waves and projector augmented wave (PAW) pseudopotential approach. Structural, magnetic and electronic properties are studied within generalized gradient approximation (GGA) and also within GGA+U in order to investigate the influence of electron correlation effects. Low-temperature Cmma structure is fully optimized by GGA considering both non-magnetic and magnetic cells. We have found that spin-polarized structure improves the agreement with experiments on equilibrium lattice parameters, particularly c lattice parameter and Fe-As bond-lengths. Electronic band structure, total density of states, and spin-dependent orbital-resolved density of states are also analyzed in the frameworks of GGA and GGA+U and discussed. For all materials, by including on-site Coulomb correction, rare earth 4f states move away from the Fermi level and the Fermi level features of the systems are found to be mostly defined by the 3d electron-electron correlations in Fe. This work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK Project No. TBAG-111T796) and the Russian Foundation for Basic Research (Project No. 12-02-91371-CT_a).

Amp: A modular approach to machine learning in atomistic simulations

NASA Astrophysics Data System (ADS)

Khorshidi, Alireza; Peterson, Andrew A.

2016-10-01

Electronic structure calculations, such as those employing Kohn-Sham density functional theory or ab initio wavefunction theories, have allowed for atomistic-level understandings of a wide variety of phenomena and properties of matter at small scales. However, the computational cost of electronic structure methods drastically increases with length and time scales, which makes these methods difficult for long time-scale molecular dynamics simulations or large-sized systems. Machine-learning techniques can provide accurate potentials that can match the quality of electronic structure calculations, provided sufficient training data. These potentials can then be used to rapidly simulate large and long time-scale phenomena at similar quality to the parent electronic structure approach. Machine-learning potentials usually take a bias-free mathematical form and can be readily developed for a wide variety of systems. Electronic structure calculations have favorable properties-namely that they are noiseless and targeted training data can be produced on-demand-that make them particularly well-suited for machine learning. This paper discusses our modular approach to atomistic machine learning through the development of the open-source Atomistic Machine-learning Package (Amp), which allows for representations of both the total and atom-centered potential energy surface, in both periodic and non-periodic systems. Potentials developed through the atom-centered approach are simultaneously applicable for systems with various sizes. Interpolation can be enhanced by introducing custom descriptors of the local environment. We demonstrate this in the current work for Gaussian-type, bispectrum, and Zernike-type descriptors. Amp has an intuitive and modular structure with an interface through the python scripting language yet has parallelizable fortran components for demanding tasks; it is designed to integrate closely with the widely used Atomic Simulation Environment (ASE), which makes it compatible with a wide variety of commercial and open-source electronic structure codes. We finally demonstrate that the neural network model inside Amp can accurately interpolate electronic structure energies as well as forces of thousands of multi-species atomic systems.

The drift-diffusion interpretation of the electron current within the organic semiconductor characterized by the bulk single energy trap level

NASA Astrophysics Data System (ADS)

Cvikl, B.

2010-01-01

The closed solution for the internal electric field and the total charge density derived in the drift-diffusion approximation for the model of a single layer organic semiconductor structure characterized by the bulk shallow single trap-charge energy level is presented. The solutions for two examples of electric field boundary conditions are tested on room temperature current density-voltage data of the electron conducting aluminum/tris(8-hydroxyquinoline aluminum/calcium structure [W. Brütting et al., Synth. Met. 122, 99 (2001)] for which jexp∝Va3.4, within the interval of bias 0.4 V≤Va≤7. In each case investigated the apparent electron mobility determined at given bias is distributed within a given, finite interval of values. The bias dependence of the logarithm of their lower limit, i.e., their minimum values, is found to be in each case, to a good approximation, proportional to the square root of the applied electric field. On account of the bias dependence as incorporated in the minimum value of the apparent electron mobility the spatial distribution of the organic bulk electric field as well as the total charge density turn out to be bias independent. The first case investigated is based on the boundary condition of zero electric field at the electron injection interface. It is shown that for minimum valued apparent mobilities, the strong but finite accumulation of electrons close to the anode is obtained, which characterize the inverted space charge limited current (SCLC) effect. The second example refers to the internal electric field allowing for self-adjustment of its boundary values. The total electron charge density is than found typically to be of U shape, which may, depending on the parameters, peak at both or at either Alq3 boundary. It is this example in which the proper SCLC effect is consequently predicted. In each of the above two cases, the calculations predict the minimum values of the electron apparent mobility, which substantially exceed the corresponding published measurements. For this reason the effect of the drift term alone is additionally investigated. On the basis of the published empirical electron mobilities and the diffusion term revoked, it is shown that the steady state electron current density within the Al/Alq3 (97 nm)/Ca single layer organic structure may well be pictured within the drift-only interpretation of the charge carriers within the Alq3 organic characterized by the single (shallow) trap energy level. In order to arrive at this result, it is necessary that the nonzero electric field, calculated to exist at the electron injecting Alq3/Ca boundary, is to be appropriately accounted for in the computation.

Label-Free Direct Electronic Detection of Biomolecules with Amorphous Silicon Nanostructures

PubMed Central

Lund, John; Mehta, Ranjana; Parviz, Babak A.

2007-01-01

We present the fabrication and characterization of a nano-scale sensor made of amorphous silicon for the label-free, electronic detection of three classes of biologically important molecules: ions, oligonucleotides, and proteins. The sensor structure has an active element which is a 50 nm wide amorphous silicon semicircle and has a total footprint of less than 4 μm2. We demonstrate the functionalization of the sensor with receptor molecules and the electronic detection of three targets: H+ ions, short single-stranded DNAs, and streptavidin. The sensor is able to reliably distinguish single base-pair mismatches in 12 base long strands of DNA and monitor the introduction and identification of straptavidin in real-time. The versatile sensor structure can be readily functionalized with a wide range of receptor molecules and is suitable for integration with high-speed electronic circuits as a post-process on an integrated circuit chip. PMID:17292148

Evaluation of electrical properties of Cr/CrN nano-multilayers for electronic applications.

PubMed

Marulanda, D M; Olaya, J J; Patiño, E J

2011-06-01

The electrical properties of Cr/CrN nano-multilayers produced by Unbalanced Magnetron Sputtering have been studied as a function of bilayer period and total thickness. Two groups of multilayers were produced: in the first group the bilayer period varied between 20 nm, 100 nm and 200 nm with total thickness of 1 microm, and in the second group the bilayer period varied between 25 nm, 50 nm and 100 nm and a total thickness of 100 nm. X-ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM) were used in order to investigate the microstructure characteristics of the multilayers, and the Four Point Probe (FPP) method was used to evaluate in-plane and transverse electrical resistivity. XRD results show (111) and (200) orientations for all the CrN coatings and the presence of a multilayer structure was confirmed through SEM studies. Transverse electrical resistivity results show that this property is strongly dependent on the bilayer period.

Lattice dynamic properties of Rh2XAl (X=Fe and Y) alloys

NASA Astrophysics Data System (ADS)

Al, Selgin; Arikan, Nihat; Demir, Süleyman; Iyigör, Ahmet

2018-02-01

The electronic band structure, elastic and vibrational spectra of Rh2FeAl and Rh2YAl alloys were computed in detail by employing an ab-initio pseudopotential method and a linear-response technique based on the density-functional theory (DFT) scheme within a generalized gradient approximation (GGA). Computed lattice constants, bulk modulus and elastic constants were compared. Rh2YAl exhibited higher ability to resist volume change than Rh2FeAl. The elastic constants, shear modulus, Young modulus, Poisson's ratio, B/G ratio electronic band structure, total and partial density of states, and total magnetic moment of alloys were also presented. Rh2FeAl showed spin up and spin down states whereas Rh2YAl showed none due to being non-magnetic. The calculated total densities of states for both materials suggest that both alloys are metallic in nature. Full phonon spectra of Rh2FeAl and Rh2YA1 alloys in the L21 phase were collected using the ab-initio linear response method. The obtained phonon frequencies were in the positive region indicating that both alloys are dynamically stable.

Redox properties of structural Fe in clay minerals: 3. Relationships between smectite redox and structural properties.

PubMed

Gorski, Christopher A; Klüpfel, Laura E; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B

2013-01-01

Structural Fe in clay minerals is an important redox-active species in many pristine and contaminated environments as well as in engineered systems. Understanding the extent and kinetics of redox reactions involving Fe-bearing clay minerals has been challenging due to the inability to relate structural Fe(2+)/Fe(total) fractions to fundamental redox properties, such as reduction potentials (EH). Here, we overcame this challenge by using mediated electrochemical reduction (MER) and oxidation (MEO) to characterize the fraction of redox-active structural Fe (Fe(2+)/Fe(total)) in smectites over a wide range of applied EH-values (-0.6 V to +0.6 V). We examined Fe(2+)/Fe(total )- EH relationships of four natural Fe-bearing smectites (SWy-2, SWa-1, NAu-1, NAu-2) in their native, reduced, and reoxidized states and compared our measurements with spectroscopic observations and a suite of mineralogical properties. All smectites exhibited unique Fe(2+)/Fe(total) - EH relationships, were redox active over wide EH ranges, and underwent irreversible electron transfer induced structural changes that were observable with X-ray absorption spectroscopy. Variations among the smectite Fe(2+)/Fe(total) - EH relationships correlated well with both bulk and molecular-scale properties, including Fe(total) content, layer charge, and quadrupole splitting values, suggesting that multiple structural parameters determined the redox properties of smectites. The Fe(2+)/Fe(total) - EH relationships developed for these four commonly studied clay minerals may be applied to future studies interested in relating the extent of structural Fe reduction or oxidation to EH-values.

Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M=Fe, Ru, Os) compounds with first principle calculations

NASA Astrophysics Data System (ADS)

Abid, O. Miloud; Menouer, S.; Yakoubi, A.; Khachai, H.; Omran, S. Bin; Murtaza, G.; Prakash, Deo; Khenata, R.; Verma, K. D.

2016-05-01

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb (M = Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density functional theory (DFT) was employed for the present study. The equilibrium lattice parameter results are in good compliance with the available experimental measurements. The electronic band structure and Boltzmann transport calculations indicated a narrow indirect energy band gap for the compound having electronic structure favorable for thermoelectric performance as well as with substantial thermopowers at temperature ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance (thermopower S ≥ 500 μeV) was found at higher temperature. In addition, the analysis of the charge density, partial and total densities of states (DOS) of three compounds demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The thermal properties of the compounds were calculated by quasi-harmonic Debye model as implemented in the GIBBS code.

First principles study of structural, electronic and optical properties of polymorphic forms of Rb 2Te

NASA Astrophysics Data System (ADS)

Alay-e-Abbas, S. M.; Shaukat, A.

2011-05-01

First-principles density functional theory calculations have been performed for structural, electronic and optical properties of three polymorphic forms of rubidium telluride. Our calculations show that the sequence of pressure induced phase transitions for Rb 2Te is Fm3¯m → Pnma → P6 3/mmc which is governed by the coordination numbers of the anions. From our calculated low transition pressure value for the Fm3¯m phase to the Pnma phase transition of Rb 2Te, the experimentally observed meta-stability of Fm3¯m phase at ambient conditions seems reasonable. The electronic band structure has been calculated for all the three phases and the change in the energy band gap is discussed for the transitioning phases. The energy band gaps obtained for the three phases of Rb 2Te decrease on going from the meta-stable phase to the high-pressure phases. Total and partial density of states for the polymorphs of Rb 2Te has been computed to elucidate the contribution of various atomic states on the electronic band structure. Furthermore, optical properties for all the polymorphic forms have been presented in form of the complex dielectric function.

Electron scattering at interfaces in nano-scale vertical interconnects: A combined experimental and ab initio study

NASA Astrophysics Data System (ADS)

Lanzillo, Nicholas A.; Restrepo, Oscar D.; Bhosale, Prasad S.; Cruz-Silva, Eduardo; Yang, Chih-Chao; Youp Kim, Byoung; Spooner, Terry; Standaert, Theodorus; Child, Craig; Bonilla, Griselda; Murali, Kota V. R. M.

2018-04-01

We present a combined theoretical and experimental study on the electron transport characteristics across several representative interface structures found in back-end-of-line interconnect stacks for advanced semiconductor manufacturing: Cu/Ta(N)/Co/Cu and Cu/Ta(N)/Ru/Cu. In particular, we evaluate the impact of replacing a thin TaN barrier with Ta while considering both Co and Ru as wetting layers. Both theory and experiment indicate a pronounced reduction in vertical resistance when replacing TaN with Ta, regardless of whether a Co or Ru wetting layer is used. This indicates that a significant portion of the total vertical resistance is determined by electron scattering at the Cu/Ta(N) interface. The electronic structure of these nano-sized interconnects is analyzed in terms of the atom-resolved projected density of states and k-resolved transmission spectra at the Fermi level. This work further develops a fundamental understanding of electron transport and material characteristics in nano-sized interconnects.

Widely Accepted Modern Views of Cell Structure are Fundamentally Correct: A Reply to Hillman and Sartory.

ERIC Educational Resources Information Center

Michell, R. H.; And Others

1982-01-01

Argues against Hillman and Sartory's views of cell structure (EJ242880), pointing out that they are erroneous in their analysis of the motives and working methods of the scientific community, in their total rejection of information coming from electron microscopy, and in their claim that lysosomes and endoplasmic reticulum are imaginary. (DC)

Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides

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

Wei, S.; Zunger, A.

1993-09-01

Precise first-principles spin-polarized total-energy and band-structure calculations have been performed for the zinc-blende Mn chalcogenides with the use of the local-spin-density (LSD) approach. We find that the LSD is capable of identifying the correct magnetic-ground-state structure, but it overestimates the ordering temperature [ital T][sub [ital N

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Actinide electronic structure and atomic forces

NASA Astrophysics Data System (ADS)

Albers, R. C.; Rudin, Sven P.; Trinkle, Dallas R.; Jones, M. D.

2000-07-01

We have developed a new method[1] of fitting tight-binding parameterizations based on functional forms developed at the Naval Research Laboratory.[2] We have applied these methods to actinide metals and report our success using them (see below). The fitting procedure uses first-principles local-density-approximation (LDA) linear augmented plane-wave (LAPW) band structure techniques[3] to first calculate an electronic-structure band structure and total energy for fcc, bcc, and simple cubic crystal structures for the actinide of interest. The tight-binding parameterization is then chosen to fit the detailed energy eigenvalues of the bands along symmetry directions, and the symmetry of the parameterization is constrained to agree with the correct symmetry of the LDA band structure at each eigenvalue and k-vector that is fit to. By fitting to a range of different volumes and the three different crystal structures, we find that the resulting parameterization is robust and appears to accurately calculate other crystal structures and properties of interest.

Electronic Structure of Two-Dimensional Hydrocarbon Networks of sp2 and sp3 C Atoms

NASA Astrophysics Data System (ADS)

Fujii, Yasumaru; Maruyama, Mina; Wakabayashi, Katsunori; Nakada, Kyoko; Okada, Susumu

2018-03-01

Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon atoms, which are alternately arranged in a hexagonal manner. All networks were semiconductors with a finite energy gap at the Γ point, which monotonically decreased with the increase of the oligoacene length. As a result of a Kagome network of oligoacene connected through sp3 C atoms, the networks possess peculiar electron states in their valence and conduction bands, which consist of a flat dispersion band and a Dirac cone. The total energy of the networks depends on the oligoacene length and has a minimum for the network comprising naphthalene.

Correlation induced electron-hole asymmetry in quasi- two-dimensional iridates.

PubMed

Pärschke, Ekaterina M; Wohlfeld, Krzysztof; Foyevtsova, Kateryna; van den Brink, Jeroen

2017-09-25

The resemblance of crystallographic and magnetic structures of the quasi-two-dimensional iridates Ba 2 IrO 4 and Sr 2 IrO 4 to La 2 CuO 4 points at an analogy to cuprate high-Tc superconductors, even if spin-orbit coupling is very strong in iridates. Here we examine this analogy for the motion of a charge (hole or electron) added to the antiferromagnetic ground state. We show that correlation effects render the hole and electron case in iridates very different. An added electron forms a spin polaron, similar to the cuprates, but the situation of a removed electron is far more complex. Many-body 5d 4 configurations form which can be singlet and triplet states of total angular momentum that strongly affect the hole motion. This not only has ramifications for the interpretation of (inverse-)photoemission experiments but also demonstrates that correlation physics renders electron- and hole-doped iridates fundamentally different.Some iridate compounds such as Sr 2 IrO 4 have electronic and atomic structures similar to quasi-2D copper oxides, raising the prospect of high temperature superconductivity. Here, the authors show that there is significant electron-hole asymmetry in iridates, contrary to expectations from the cuprates.

Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)

NASA Astrophysics Data System (ADS)

Furukawa, Yoritaka; Kosugi, Taichi; Nishi, Hirofumi; Matsushita, Yu-ichiro

2018-05-01

We demonstrate that the coupled-cluster singles-and-doubles Green's function (GFCCSD) method is a powerful and prominent tool drawing the electronic band structures and the total energies, which many theoretical techniques struggle to reproduce. We have calculated single-electron energy spectra via the GFCCSD method for various kinds of systems, ranging from ionic to covalent and van der Waals, for the first time: the one-dimensional LiH chain, one-dimensional C chain, and one-dimensional Be chain. We have found that the bandgap becomes narrower than in HF due to the correlation effect. We also show that the band structures obtained from the GFCCSD method include both quasiparticle and satellite peaks successfully. Besides, taking one-dimensional LiH as an example, we discuss the validity of restricting the active space to suppress the computational cost of the GFCCSD method. We show that the calculated results without bands that do not contribute to the chemical bonds are in good agreement with full-band calculations. With the GFCCSD method, we can calculate the total energies and spectral functions for periodic systems in an explicitly correlated manner.

Preservation of protein fluorescence in embedded human dendritic cells for targeted 3D light and electron microscopy

PubMed Central

HÖHN, K.; FUCHS, J.; FRÖBER, A.; KIRMSE, R.; GLASS, B.; ANDERS‐ÖSSWEIN, M.; WALTHER, P.; KRÄUSSLICH, H.‐G.

2015-01-01

Summary In this study, we present a correlative microscopy workflow to combine detailed 3D fluorescence light microscopy data with ultrastructural information gained by 3D focused ion beam assisted scanning electron microscopy. The workflow is based on an optimized high pressure freezing/freeze substitution protocol that preserves good ultrastructural detail along with retaining the fluorescence signal in the resin embedded specimens. Consequently, cellular structures of interest can readily be identified and imaged by state of the art 3D confocal fluorescence microscopy and are precisely referenced with respect to an imprinted coordinate system on the surface of the resin block. This allows precise guidance of the focused ion beam assisted scanning electron microscopy and limits the volume to be imaged to the structure of interest. This, in turn, minimizes the total acquisition time necessary to conduct the time consuming ultrastructural scanning electron microscope imaging while eliminating the risk to miss parts of the target structure. We illustrate the value of this workflow for targeting virus compartments, which are formed in HIV‐pulsed mature human dendritic cells. PMID:25786567

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

Wavelets in electronic structure calculations

NASA Astrophysics Data System (ADS)

Modisette, Jason Perry

1997-09-01

Ab initio calculations of the electronic structure of bulk materials and large clusters are not possible on today's computers using current techniques. The storage and diagonalization of the Hamiltonian matrix are the limiting factors in both memory and execution time. The scaling of both quantities with problem size can be reduced by using approximate diagonalization or direct minimization of the total energy with respect to the density matrix in conjunction with a localized basis. Wavelet basis members are much more localized than conventional bases such as Gaussians or numerical atomic orbitals. This localization leads to sparse matrices of the operators that arise in SCF multi-electron calculations. We have investigated the construction of the one-electron Hamiltonian, and also the effective one- electron Hamiltonians that appear in density-functional and Hartree-Fock theories. We develop efficient methods for the generation of the kinetic energy and potential matrices, the Hartree and exchange potentials, and the local exchange-correlation potential of the LDA. Test calculations are performed on one-electron problems with a variety of potentials in one and three dimensions.

Bridging the gap between atomic microstructure and electronic properties of alloys: The case of (In,Ga)N

NASA Astrophysics Data System (ADS)

Chan, J. A.; Liu, J. Z.; Zunger, Alex

2010-07-01

The atomic microstructure of alloys is rarely perfectly random, instead exhibiting differently shaped precipitates, clusters, zigzag chains, etc. While it is expected that such microstructural features will affect the electronic structures (carrier localization and band gaps), theoretical studies have, until now, been restricted to investigate either perfectly random or artificial “guessed” microstructural features. In this paper, we simulate the alloy microstructures in thermodynamic equilibrium using the static Monte Carlo method and study their electronic structures explicitly using a pseudopotential supercell approach. In this way, we can bridge atomic microstructures with their electronic properties. We derive the atomic microstructures of InGaN using (i) density-functional theory total energies of ˜50 ordered structures to construct a (ii) multibody cluster expansion, including strain effects to which we have applied (iii) static Monte Carlo simulations of systems consisting of over 27000 atoms to determine the equilibrium atomic microstructures. We study two types of alloy thermodynamic behavior: (a) under lattice incoherent conditions, the formation enthalpies are positive and thus the alloy system phase-separates below the miscibility-gap temperature TMG , (b) under lattice coherent conditions, the formation enthalpies can be negative and thus the alloy system exhibits ordering tendency. The microstructure is analyzed in terms of structural motifs (e.g., zigzag chains and InnGa4-nN tetrahedral clusters). The corresponding electronic structure, calculated with the empirical pseudopotentials method, is analyzed in terms of band-edge energies and wave-function localization. We find that the disordered alloys have no electronic localization but significant hole localization, while below the miscibility gap under the incoherent conditions, In-rich precipitates lead to strong electron and hole localization and a reduction in the band gap.

Waveguide detuning caused by transverse magnetic fields on a simulated in-line 6 MV linac.

PubMed

St Aubin, J; Steciw, S; Fallone, B G

2010-09-01

Due to the close proximity of the linear accelerator (linac) to the magnetic resonance (MR) imager in linac-MR systems, it will be subjected to magnet fringe fields larger than the Earth's magnetic field of 5 x 10(-5) T. Even with passive or active shielding designed to reduce these fields, some magnitude of the magnetic field is still expected to intersect the linac, causing electron deflection and beam loss. This beam loss, resulting from magnetic fields that cannot be eliminated with shielding, can cause a detuning of the waveguide due to excessive heating. The detuning, if significant, could lead to an even further decrease in output above what would be expected strictly from electron deflections caused by an external magnetic field. Thus an investigation of detuning was performed through various simulations. According to the Lorentz force, the electrons will be deflected away from their straight course to the target, depositing energy as they impact the linac copper waveguide. The deposited energy would lead to a heating and deformation of the copper structure resulting in resonant frequency changes. PARMELA was used to determine the mean energy and fraction of total beam lost in each linac cavity. The energy deposited into the copper waveguide from the beam losses caused by transverse magnetic fields was calculated using the Monte Carlo program DOSRZnrc. From the total energy deposited, the rise in temperature and ultimately the deformation of the structure was estimated. The deformed structure was modeled using the finite element method program COMSOL MULTIPHYSICS to determine the change in cavity resonant frequency. The largest changes in resonant frequency were found in the first two accelerating cavities for each field strength investigated. This was caused by a high electron fluence impacting the waveguide inner structures coupled with their low kinetic energies. At each field strength investigated, the total change in accelerator frequency was less than a manufacturing tolerance of 10 kHz and is thus not expected to have a noticeable effect on accelerator performance. The amount of beam loss caused by magnetic fringe fields for a linac in a linac-MR system depends on the effectiveness of its magnetic shielding. Despite the best efforts to shield the linac from the magnetic fringe fields, some persistent magnetic field is expected which would result in electron beam loss. This investigation showed that the detuning of the waveguide caused by additional electron beam loss in persistent magnetic fields is not a concern.

Theoretical development and first-principles analysis of strongly correlated systems

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

Liu, Chen

A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method, to address the challenges. The initial implementation of the CMR method is designed for molecules which have theoretical advantages, including small size of system, manifest mechanism and strongly correlation effect such as bond breaking process. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated anmore » alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy (MAE) of ferromagnetic materials. In addition, another theoretical tool, dynamical mean- field theory (DMFT) on top of the DFT , has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.« less

Tomography Reconstruction of Ionospheric Electron Density with Empirical Orthonormal Functions Using Korea GNSS Network

NASA Astrophysics Data System (ADS)

Hong, Junseok; Kim, Yong Ha; Chung, Jong-Kyun; Ssessanga, Nicholas; Kwak, Young-Sil

2017-03-01

In South Korea, there are about 80 Global Positioning System (GPS) monitoring stations providing total electron content (TEC) every 10 min, which can be accessed through Korea Astronomy and Space Science Institute (KASI) for scientific use. We applied the computerized ionospheric tomography (CIT) algorithm to the TEC dataset from this GPS network for monitoring the regional ionosphere over South Korea. The algorithm utilizes multiplicative algebraic reconstruction technique (MART) with an initial condition of the latest International Reference Ionosphere-2016 model (IRI-2016). In order to reduce the number of unknown variables, the vertical profiles of electron density are expressed with a linear combination of empirical orthonormal functions (EOFs) that were derived from the IRI empirical profiles. Although the number of receiver sites is much smaller than that of Japan, the CIT algorithm yielded reasonable structure of the ionosphere over South Korea. We verified the CIT results with NmF2 from ionosondes in Icheon and Jeju and also with GPS TEC at the center of South Korea. In addition, the total time required for CIT calculation was only about 5 min, enabling the exploration of the vertical ionospheric structure in near real time.

Fabrication of Total-Dose-Radiation-Hardened (TDRH) SOI wafer with embedded silicon nanoclusters

NASA Astrophysics Data System (ADS)

Wu, Aimin; Wang, Xi; Wei, Xing; Chen, Jing; Chen, Ming; Zhang, Zhengxuan

2009-05-01

Si ion-implantation and post annealing of silicon wafers prior to wafer bonding were used to radiation-harden the thermal oxide layer of Silicon on Insulator structures. After grinding and polishing, Total-Dose-Radiation-Hardened SOI (TDRH-SOI) wafers with several-micron-thick device layers were prepared. Electrical characterization before and after X-ray irradiation showed that the flatband voltage shift induced by irradiation was reduced by this preprocessing. Photoluminescence Spectroscopy (PL), Transmission Electron Microscopy (TEM) and X-ray photoelectron spectroscopy (XPS) results indicated that the improvement of the total dose response of the TDRH-SOI wafer was associated with formation of Si nanoclusters in the implanted oxide layer, suggesting that these were the likely candidates for electron and proton trapping centers that reduce the positive charge buildup effect in the buried oxide.

Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

PubMed Central

Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

2014-01-01

The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

NASA Astrophysics Data System (ADS)

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

2018-01-01

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately ten meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.

Electronic and thermodynamic properties of layered Hf2Sfrom first-principles calculations

NASA Astrophysics Data System (ADS)

Nandadasa, Chandani; Yoon, Mina; Kim, Seong-Gon; Erwin, Steve; Kim, Sungho; Kim, Sung Wng; Lee, Kimoon

Theoretically we explored two stable phases of inorganic fullerene-like structure of the layered dihafnium sulfide (Hf2 S) . We investigated structural and electronic properties of the two phases of Hf2 S by using first-principles calculations. Our calculation identifies experimentally observed anti-NbS2 structure of Hf2 S . Our electronic calculation results indicate that the density of states of anti- NbS2 structure of Hf2 S at fermi level is less than that of the other phase of Hf2 S . To study the relative stability of different phases at finite temperature Helmholtz free energies of two phases are obtained using density functional theory and density functional perturbation theory. The free energy of the anti-NbS2 structure of Hf2 S always lies below the free energy of the other phase by confirming the most stable structure of Hf2 S . The phonon dispersion, phonon density of states including partial density of states and total density of states are obtained within density functional perturbation theory. Our calculated zero-pressure phonon dispersion curves confirm that the thermodynamic stability of Hf2 S structures. For further investigation of thermodynamic properties, the temperature dependency of thermal expansion, heat capacities at constant pressure and volume are evaluated within the quasiharmonic approximations (QHA).

Electronic structure and partial charge distribution of Doxorubicin in different molecular environments.

PubMed

Poudel, Lokendra; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Podgornik, Rudolf; Steinmetz, Nicole F; Ching, Wai-Yim

2015-05-18

The electronic structure and partial charge of doxorubicin (DOX) in three different molecular environments-isolated, solvated, and intercalated in a DNA complex-are studied by first-principles density functional methods. It is shown that the addition of solvating water molecules to DOX, together with the proximity to and interaction with DNA, has a significant impact on the electronic structure as well as on the partial charge distribution. Significant improvement in estimating the DOX-DNA interaction energy is achieved. The results are further elucidated by resolving the total density of states and surface charge density into different functional groups. It is concluded that the presence of the solvent and the details of the interaction geometry matter greatly in determining the stability of DOX complexation. Ab initio calculations on realistic models are an important step toward a more accurate description of the long-range interactions in biomolecular systems. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure of multi-walled carbon fullerenes

NASA Astrophysics Data System (ADS)

Doore, Keith; Cook, Matthew; Clausen, Eric; Lukashev, Pavel V.; Kidd, Tim E.; Stollenwerk, Andrew J.

2017-02-01

Despite an enormous amount of research on carbon based nanostructures, relatively little is known about the electronic structure of multi-walled carbon fullerenes, also known as carbon onions. In part, this is due to the very high computational expense involved in estimating electronic structure of large molecules. At the same time, experimentally, the exact crystal structure of the carbon onion is usually unknown, and therefore one relies on qualitative arguments only. In this work we present the results of a computational study on a series of multi-walled fullerenes and compare their electronic structures to experimental data. Experimentally, the carbon onions were fabricated using ultrasonic agitation of isopropanol alcohol and deposited onto the surface of highly ordered pyrolytic graphite using a drop cast method. Scanning tunneling microscopy images indicate that the carbon onions produced using this technique are ellipsoidal with dimensions on the order of 10 nm. The majority of differential tunneling spectra acquired on individual carbon onions are similar to that of graphite with the addition of molecular-like peaks, indicating that these particles span the transition between molecules and bulk crystals. A smaller, yet sizable number exhibited a semiconducting gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. These results are compared with the electronic structure of different carbon onion configurations calculated using first-principles. Similar to the experimental results, the majority of these configurations are metallic with a minority behaving as semiconductors. Analysis of the configurations investigated here reveals that each carbon onion exhibiting an energy band gap consisted only of non-metallic fullerene layers, indicating that the interlayer interaction is not significant enough to affect the total density of states in these structures.

Single-Crystal Structure of a Covalent Organic Framework

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

Zhang, YB; Su, J; Furukawa, H

2013-11-06

The crystal structure of a new covalent organic framework, termed COF-320, is determined by single-crystal 3D electron diffraction using the rotation electron diffraction (RED) method for data collection. The COF crystals are prepared by an imine condensation of tetra-(4-anilyl)methane and 4,4'-biphenyldialdehyde in 1,4-dioxane at 120 degrees C to produce a highly porous 9-fold interwoven diamond net. COF-320 exhibits permanent porosity with a Langmuir surface area of 2400 m(2)/g and a methane total uptake of 15.0 wt % (176 cm(3)/cm(3)) at 25 degrees C and 80 bar. The successful determination of the structure of COF-320 directly from single-crystal samples is anmore » important advance in the development of COF chemistry.« less

Electronic structure of nickel silicide in subhalf-micron lines and blanket films: An x-ray absorption fine structures study at the Ni and Si L3,2 edge

NASA Astrophysics Data System (ADS)

Naftel, S. J.; Coulthard, I.; Sham, T. K.; Xu, D.-X.; Erickson, L.; Das, S. R.

1999-05-01

We report a Ni and Si L3,2-edge x-ray absorption near edge structures (XANES) study of nickel-silicon interaction in submicron (0.15 and 0.2 μm) lines on a n-Si(100) wafer as well as a series of well characterized Ni-Si blanket films. XANES measurements recorded in both total electron yield and soft x-ray fluorescence yield indicate that under the selected silicidation conditions, the more desirable low resistivity phase, NiSi, is indeed the dominant phase in the subhalf-micron lines although the formation of this phase is less complete as the line becomes narrower and this is accompanied by a Ni rich surface.

Electronic structure of uracil-like nucleobases adsorbed on Si(001): uracil, thymine and 5-fluorouracil

NASA Astrophysics Data System (ADS)

Molteni, Elena; Onida, Giovanni; Cappellini, Giancarlo

2016-04-01

We study the electronic properties of the Si(001):Uracil, Si(001):Thymine, and Si(001):5-Fluorouracil systems, focusing on the Si dimer-bridging configuration with adsorption governed by carbonyl groups. While the overall structural and electronic properties are similar, with small differences due to chemical substitutions, much larger effects on the surface band dispersion and bandgap show up as a function of the molecular orientation with respect to the surface. An off-normal orientation of the molecular planes is favored, showing larger bandgap and lower total energy than the upright position. We also analyze the localization of gap-edge occupied and unoccupied surface states. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjb/e2016-70011-1

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

DOE PAGES

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

2017-09-08

Here, this work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (more » $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ ) polymorphs via van Leeuwen and Baerends (LB) exchange-corrected local density approximation (LDA) that enforces the exact exchange potential asymptotic behavior. The calculated lattice constant, bulk modulus, and electronic band structure of $${\\rm Si}_{3}$$ $${\\rm N}_{4}$$ polymorphs are in good agreement with experimental results. We also show that, for a single electron in a hydrogen atom, spherical well, or harmonic oscillator, the LB-corrected LDA reduces the (self-interaction) error to exact total energy to ~10%, a factor of three to four lower than standard LDA, due to a dramatically improved representation of the exchange-potential.« less

Ab initio method for calculating total cross sections

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Schneider, B. I.; Temkin, A.

1993-01-01

A method for calculating total cross sections without formally including nonelastic channels is presented. The idea is to use a one channel T-matrix variational principle with a complex correlation function. The derived T matrix is therefore not unitary. Elastic scattering is calculated from T-parallel-squared, but total scattering is derived from the imaginary part of T using the optical theorem. The method is applied to the spherically symmetric model of electron-hydrogen scattering. No spurious structure arises; results for sigma(el) and sigma(total) are in excellent agreement with calculations of Callaway and Oza (1984). The method has wide potential applicability.

Investigation of thermoelectricity in KScSn half-Heusler compound

NASA Astrophysics Data System (ADS)

Shrivastava, Deepika; Acharya, Nikita; Sanyal, Sankar P.

2018-05-01

The electronic and transport properties of KScSn half-Heusler (HH) compound have been investigated using first-principles density functional theory and semi classical Boltzmann transport theory. The electronic band structure and density of states (total and partial) show semiconducting nature of KScSn with band gap 0.48 eV which agree well with previously reported results. The transport coefficient such as electrical conductivity, Seebeck coefficient, electronic thermal conductivity and power factor as a function of chemical potential are evaluated. KScSn has high power factor for p-type doping and is a potential candidate for thermoelectric applications.

Solar wind thermal electrons in the ecliptic plane between 1 and 4 AU - Preliminary results from the Ulysses radio receiver

NASA Technical Reports Server (NTRS)

Hoang, S.; Meyer-Vernet, N.; Bougeret, J.-L.; Harvey, C. C.; Lacombe, C.; Mangeney, A.; Moncuquet, M.; Perche, C.; Steinberg, J.-L.; Macdowall, R. J.

1992-01-01

The radio receiver of the Unified Radio and Plasma experiment aboard the Ulysses spacecraft records spectra of the quasi-thermal plasma noise. The interpretation of these spectra allows the determination of the total electron density Ne and of the cold (core) electron temperature Tc in the solar wind. A single power law does not fit the variations of Ne which result from the contribution from different solar wind structures. The distribution of the values of Tc suggests that, on the average, the solar wind is nearly isothermal.

The structural, electronic and dynamic properties of the L1{sub 2}- type Co{sub 3}Ti alloy

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

Arikan, Nihat; Özduran, Mustafa

2014-10-06

The structural, electronic and dynamic properties of the cubic Co{sub 3}Ti alloy in L1{sub 2} structure have been investigated using a pseudopotential plane wave (PP-PW) method within the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The structural properties, including the lattice constant, the bulk modulus and its pressure derivative agree reasonably with the previous results. The density of state (DOS), projected density of state (PDOS) and electronic band structure are also reported. The DOS shows that Co{sub 3}Ti alloy has a metallic character since the energy bands cross the Fermi level. The density of states at Fermi level mainly comesmore » from the Co-3d states. Phonon dispersion curves and their corresponding total densities of states were obtained using a linear response in the framework of the density functional perturbation theory. All computed phonon frequencies are no imaginer and thus, Co{sub 3}Ti alloy is dynamically stable. The zone center phonon modes have been founded to be 9.307, 9.626 and 13.891 THz for Co{sub 3}Ti.« less

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

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

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Electronic structure and bonding of intergranular glassy films in polycrystalline Si3 N4 : Ab initio studies and classical molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Rulis, P.; Chen, J.; Ouyang, L.; Ching, W.-Y.; Su, X.; Garofalini, S. H.

2005-06-01

The electronic structure and bonding of a realistic model of an intergranular glassy film (IGF) was studied with multiple computational methods. The model has a Si-O-N glassy region sandwiched between crystalline basal planes of β-Si3N4 and contains a total of 798 atoms. It was constructed with periodic boundary conditions via classical molecular dynamics (MD) techniques using an accurate multibody atomic potential. The model was then further relaxed by the VASP (Vienna ab initio simulation package) program. It is shown that the VASP-relaxed structure reduces the total energy from the MD-relaxed structure by only 47.38eV , validating the accuracy of the multiatom potential used. The calculated electronic structure shows the IGF model to be an insulator with a sizable gap of almost 3eV . Quasidefectlike states can be identified near the band edges arising from the more strained Si-N and Si-O bonds at the interface. Calculation of the Mulliken effective charge and bond order values indicates that the bonds in the glassy region and at the interface can be enhanced and weakened by distortions in the bond length and bond angle. The states at the top of the valence band are derived mostly from the crystalline part of the Si-N bonding while the states at the bottom of the conduction band are dominated by the Si-O bonding in the glassy region. Calculation of the electrostatic potential across the interface shows an average band offset of about 1.5eV between the crystalline β-Si3N4 and the glassy Si-O-N region which could be related to the space charge model for IGF.

Analysis of data from Viking RPA's

NASA Technical Reports Server (NTRS)

Hanson, W. B.

1981-01-01

Measurements of the martian ionosphere performed by Viking Retarding Potential Analyzer (RPA) are reported. Viking RPA measurements of low energy electron fluxes out to 16,000 km above the Mars surface are discussed including both energy spectra and periods of continuous monitoring of the total flux above 15 ev. The mean electron current at energies greater than ev increases montonically by nearly two orders of magnitude from about 9000 km down to 700 km, but no clear signature of the bow shock is seen. The total wave power in the 2 sec measurement intervals for this current does, however, show a broad peak near 1700 km altitude. These variations in the low energy electron fluxes are related to whistler mode oscillations in the solar wind plasma. It is concluded that there may be a highly turbulent shock structure that masks a clear signature of the bow shock in the time averaged data.

Free-bound electron exchange contribution to l-split atomic structure in dense plasmas

NASA Astrophysics Data System (ADS)

Bennadji, K.; Rosmej, F.; Lisitsa, V. S.

2013-11-01

An analytical expression for the exchange energy between the bound electron in hydrogen-like ions and the free electrons of plasma is proposed. Two limiting cases are identified: 1) the low temperature limit where the energy depends linearly on density and on the ion charge as 1/Z2 but does not depend on the temperature itself, 2) the high temperature limit where the energy depends on temperature as 1/T but does not depend on the ion charge. These two regimes are separated by a characteristic temperature (T∗ = 4Z2Ry) which is a universal parameter depending only on the charge Z of the ions. We presented numerical results for aluminum: the exchange energy contributes about 15% to the total plasma energy and can reach an order of 10-4 of the total transition energy. Comparison to the Local-density Approximation (Kohn-Sham) exchange energy shows a good agreement.

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

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

Tarighi Ahmadpour, Mahdi; Rostamnejadi, Ali; Hashemifar, S. Javad

2016-07-07

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization.more » The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.« less

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Trends in the Electron Microscopy Data Bank (EMDB).

PubMed

Patwardhan, Ardan

2017-06-01

Recent technological advances, such as the introduction of the direct electron detector, have transformed the field of cryo-EM and the landscape of molecular and cellular structural biology. This study analyses these trends from the vantage point of the Electron Microscopy Data Bank (EMDB), the public archive for three-dimensional EM reconstructions. Over 1000 entries were released in 2016, representing almost a quarter of the total number of entries (4431). Structures at better than 6 Å resolution now represent one of the fastest-growing categories, while the share of annually released tomography-related structures is approaching 20%. The use of direct electron detectors is growing very rapidly: they were used for 70% of the structures released in 2016, in contrast to none before 2011. Microscopes from FEI have an overwhelming lead in terms of usage, and the use of the RELION software package continues to grow rapidly after having attained a leading position in the field. China is rapidly emerging as a major player in the field, supplementing the US, Germany and the UK as the big four. Similarly, Tsinghua University ranks only second to the MRC Laboratory for Molecular Biology in terms of involvement in publications associated with cryo-EM structures at better than 4 Å resolution. Overall, the numbers point to a rapid democratization of the field, with more countries and institutes becoming involved.

Trends in the Electron Microscopy Data Bank (EMDB)

PubMed Central

Patwardhan, Ardan

2017-01-01

Recent technological advances, such as the introduction of the direct electron detector, have transformed the field of cryo-EM and the landscape of molecular and cellular structural biology. This study analyses these trends from the vantage point of the Electron Microscopy Data Bank (EMDB), the public archive for three-dimensional EM reconstructions. Over 1000 entries were released in 2016, representing almost a quarter of the total number of entries (4431). Structures at better than 6 Å resolution now represent one of the fastest-growing categories, while the share of annually released tomography-related structures is approaching 20%. The use of direct electron detectors is growing very rapidly: they were used for 70% of the structures released in 2016, in contrast to none before 2011. Microscopes from FEI have an overwhelming lead in terms of usage, and the use of the RELION software package continues to grow rapidly after having attained a leading position in the field. China is rapidly emerging as a major player in the field, supplementing the US, Germany and the UK as the big four. Similarly, Tsinghua University ranks only second to the MRC Laboratory for Molecular Biology in terms of involvement in publications associated with cryo-EM structures at better than 4 Å resolution. Overall, the numbers point to a rapid democratization of the field, with more countries and institutes becoming involved. PMID:28580912

Crystallization behavior of amorphous indium-gallium-zinc-oxide films and its effects on thin-film transistor performance

NASA Astrophysics Data System (ADS)

Suko, Ayaka; Jia, JunJun; Nakamura, Shin-ichi; Kawashima, Emi; Utsuno, Futoshi; Yano, Koki; Shigesato, Yuzo

2016-03-01

Amorphous indium-gallium-zinc oxide (a-IGZO) films were deposited by DC magnetron sputtering and post-annealed in air at 300-1000 °C for 1 h to investigate the crystallization behavior in detail. X-ray diffraction, electron beam diffraction, and high-resolution electron microscopy revealed that the IGZO films showed an amorphous structure after post-annealing at 300 °C. At 600 °C, the films started to crystallize from the surface with c-axis preferred orientation. At 700-1000 °C, the films totally crystallized into polycrystalline structures, wherein the grains showed c-axis preferred orientation close to the surface and random orientation inside the films. The current-gate voltage (Id-Vg) characteristics of the IGZO thin-film transistor (TFT) showed that the threshold voltage (Vth) and subthreshold swing decreased markedly after the post-annealing at 300 °C. The TFT using the totally crystallized films also showed the decrease in Vth, whereas the field-effect mobility decreased considerably.

Annealing effects on electron-beam evaporated Al 2O 3 films

NASA Astrophysics Data System (ADS)

Shuzhen, Shang; Lei, Chen; Haihong, Hou; Kui, Yi; Zhengxiu, Fan; Jianda, Shao

2005-04-01

The effects of post-deposited annealing on structure and optical properties of electron-beam evaporated Al 2O 3 single layers were investigated. The films were annealed in air for 1.5 h at different temperatures from 250 to 400 °C. The optical constants and cut-off wavelength were deduced. Microstructure of the samples was characterized by X-ray diffraction (XRD). Profile and surface roughness measurement instrument was used to determine the rms surface roughness. It was found that the cut-off wavelength shifted to short wavelength as the annealing temperature increased and the total optical loss decreased. The film structure remained amorphous even after annealing at 400 °C temperature and the samples annealed at higher temperature had the higher rms surface roughness. The decreasing total optical loss with annealing temperature was attributed to the reduction of absorption owing to oxidation of the film by annealing. Guidance to reduce the optical loss of excimer laser mirrors was given.

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

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

Jones, D. B.; Costa, R. F. da; Departamento de Física, Universidade Federal do Espírito Santo, 29075-910, Vitória, Espírito Santo

We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20–250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da Costa et al. [Phys. Rev. A 85, 062706 (2012)] and Regeta and Allan [Phys. Rev. A 91, 012707 (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arisemore » due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron–furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented.« less

AB INITIO STUDY OF STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgxCd1-xX (X = S, Se, Te) ALLOYS

NASA Astrophysics Data System (ADS)

Noor, N. A.; Shaukat, A.

2012-12-01

This study describes structural, electronic and optical properties of MgxCd1-xX (X = S, Se, Te) alloys in the complete range 0≤x ≤1 of composition x in the zinc-blende (ZB) phase with the help of full-potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) method within density functional theory (DFT). In order to calculate total energy, generalized gradient approximation (Wu-Cohen GGA) has been applied, which is based on optimization energy. For electronic structure calculations, the corresponding potential is being optimized by Engel-Vosko GGA formalism. Our calculations reveal the nonlinear variation of lattice constant and bulk modulus with different concentration for the end binary and their ternary alloys, which slightly deviates from Vegard's law. The calculated band structures show a direct band gap for all three alloys with increasing order in the complete range of the compositional parameter x. In addition, we have discussed the disorder parameter (gap bowing) and concluded that the total band gap bowing is substantially influenced by the chemical (electronegativity) contribution. The calculated density of states (DOS) of these alloys is discussed in terms of contribution from various s-, p- and d-states of the constituent atoms and charge density distributions plots are analyzed. Optical properties have been presented in the form of the complex dielectric function ɛ(ω), refractive index n(ω) and extinction coefficient k(ω) as function of the incident photon energy, and the results have been compared with existing experimental data and other theoretical calculations.

The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.

PubMed

Ramabhadran, Raghunath O; Raghavachari, Krishnan

2014-12-16

CONSPECTUS: Quantum chemistry and electronic structure theory have proven to be essential tools to the experimental chemist, in terms of both a priori predictions that pave the way for designing new experiments and rationalizing experimental observations a posteriori. Translating the well-established success of electronic structure theory in obtaining the structures and energies of small chemical systems to increasingly larger molecules is an exciting and ongoing central theme of research in quantum chemistry. However, the prohibitive computational scaling of highly accurate ab initio electronic structure methods poses a fundamental challenge to this research endeavor. This scenario necessitates an indirect fragment-based approach wherein a large molecule is divided into small fragments and is subsequently reassembled to compute its energy accurately. In our quest to further reduce the computational expense associated with the fragment-based methods and overall enhance the applicability of electronic structure methods to large molecules, we realized that the broad ideas involved in a different area, theoretical thermochemistry, are transferable to the area of fragment-based methods. This Account focuses on the effective merger of these two disparate frontiers in quantum chemistry and how new concepts inspired by theoretical thermochemistry significantly reduce the total number of electronic structure calculations needed to be performed as part of a fragment-based method without any appreciable loss of accuracy. Throughout, the generalized connectivity based hierarchy (CBH), which we developed to solve a long-standing problem in theoretical thermochemistry, serves as the linchpin in this merger. The accuracy of our method is based on two strong foundations: (a) the apt utilization of systematic and sophisticated error-canceling schemes via CBH that result in an optimal cutting scheme at any given level of fragmentation and (b) the use of a less expensive second layer of electronic structure method to recover all the missing long-range interactions in the parent large molecule. Overall, the work featured here dramatically decreases the computational expense and empowers the execution of very accurate ab initio calculations (gold-standard CCSD(T)) on large molecules and thereby facilitates sophisticated electronic structure applications to a wide range of important chemical problems.

Ab-initio Density Functional Theory (DFT) Studies of Electronic, Transport, and Bulk Properties of Sodium Oxide (Na2O)

NASA Astrophysics Data System (ADS)

Polin, Daniel; Ziegler, Joshua; Malozovsky, Yuriy; Bagayoko, Diola

We present the findings of ab-initio calculations of electronic, transport, and structural properties of cubic sodium oxide (Na2O). These results were obtained using density functional theory (DFT), specifically a local density approximation (LDA) potential, and the linear combination of Gaussian orbitals (LCGO). Our implementation of LCGO followed the Bagayoko, Zhao, and Williams method as enhanced by the work of Ekuma and Franklin (BZW-EF). We describe the electronic band structure of Na2O with a direct band gap of 2.22 eV. Our results include predicted values for the electronic band structure and associated energy eigenvalues, the total and partial density of states (DOS and pDOS), the equilibrium lattice constant of Na2O, and the bulk modulus. We have also calculated the electron and holes effective masses in the Γ to L, Γ to X, and Γ to K directions. Acknowledgments: This work was funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR] and NSF HRD-1002541, the US Department of Energy - National, Nuclear Security Administration (NNSA) (Award No. DE- NA0002630), LaSPACE, and LONI-SUBR.

Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory.

PubMed

Ismail-Beigi, Sohrab

2017-09-27

The question of which non-interacting Green's function 'best' describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a realistic manner. Here, we study this question within the framework of Baym-Kadanoff theory, an approach where one locates the stationary point of a total energy functional of the one-particle Green's function in order to find the total ground-state energy as well as all one-particle properties such as the density matrix, chemical potential, or the quasiparticle energy spectrum and quasiparticle wave functions. For the case of the Klein functional, our basic finding is that minimizing the length of the gradient of the total energy functional over non-interacting Green's functions yields a set of self-consistent equations for quasiparticles that is identical to those of the quasiparticle self-consistent GW (QSGW) (van Schilfgaarde et al 2006 Phys. Rev. Lett. 96 226402-4) approach, thereby providing an a priori justification for such an approach to electronic structure calculations. In fact, this result is general, applies to any self-energy operator, and is not restricted to any particular approximation, e.g., the GW approximation for the self-energy. The approach also shows that, when working in the basis of quasiparticle states, solving the diagonal part of the self-consistent Dyson equation is of primary importance while the off-diagonals are of secondary importance, a common observation in the electronic structure literature of self-energy calculations. Finally, numerical tests and analytical arguments show that when the Dyson equation produces multiple quasiparticle solutions corresponding to a single non-interacting state, minimizing the length of the gradient translates into choosing the solution with largest quasiparticle weight.

A prospective interrupted time series study of interventions to improve the quality, rating, framing and structure of goal-setting in community-based brain injury rehabilitation.

PubMed

Hassett, Leanne; Simpson, Grahame; Cotter, Rachel; Whiting, Diane; Hodgkinson, Adeline; Martin, Diane

2015-04-01

To investigate whether the introduction of an electronic goals system followed by staff training improved the quality, rating, framing and structure of goals written by a community-based brain injury rehabilitation team. Interrupted time series design. Two interventions were introduced six months apart. The first intervention comprised the introduction of an electronic goals system. The second intervention comprised a staff goal training workshop. An audit protocol was devised to evaluate the goals. A random selection of goal statements from the 12 months prior to the interventions (Time 1 baseline) were compared with all goal statements written after the introduction of the electronic goals system (Time 2) and staff training (Time 3). All goals were de-identified for client and time-period, and randomly ordered. A total of 745 goals (Time 1 n = 242; Time 2 n = 283; Time 3 n = 220) were evaluated. Compared with baseline, the introduction of the electronic goals system alone significantly increased goal rating, framing and structure (χ(2) tests 144.7, 18.9, 48.1, respectively, p < 0.001). The addition of staff training meant that the improvement in goal quality, which was only a trend at Time 2, was statistically significant at Time 3 (χ(2) 15.0, p ≤ 001). The training also led to a further significant increase in the framing and structuring of goals over the electronic goals system (χ(2) 11.5, 12.5, respectively, p ≤ 0.001). An electronic goals system combined with staff training improved the quality, rating, framing and structure of goal statements. © The Author(s) 2014.

Electronic structure and magnetic properties of quaternary Heusler alloy Co2CrGa1-xGex (x=0-1)

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2015-03-01

The electronic structure of Co-based quaternary Heusler compounds Co2CrGa1-xGex (x=0.00, 0.25, 0.50, 0.75, 1.00) are calculated by first-principles density functional theory. The substitution of Ga by Ge leads to increase in the number of valence electrons. With increasing concentration of Ge, lattice constant decreases linearly whereas bulk modulus and total magnetic moment increases. This shows that the magnetic properties of the compound are dependent on electron concentration of main group element. The calculations show that the alloys with x=0.00, 0.25, 0.50 are not true half-metallic materials whereas alloy with x=0.75, 1.00 exhibit 100% spin polarization at the Fermi level. It shows that the Fermi level can be shifted within the energy-gap to achieve 100% spin polarization. The effect of volumetric and tetragonal strain on magnetic properties is also studied.

Self-consistent Monte Carlo study of high-field carrier transport in graded heterostructures

NASA Astrophysics Data System (ADS)

Al-Omar, A.; Krusius, J. P.

1987-11-01

Hot-electron transport over graded heterostructures was investigated. A new formulation of the carrier transport, based on the effective mass theorem, a position-dependent Hamiltonian, scattering rates that included overlap integrals with correct symmetry, and ohmic contact models preserving the stochastic nature of carrier injection, was developed and implemented into the self-consistent ensemble Monte Carlo method. Hot-carrier transport in a graded Al(x)Ga(1-x)As device was explored with the following results: (1) the transport across compositionally graded semiconductor structures cannot be described with drift and diffusion concepts; (2) although heterostructure launchers generate a ballistic electron fraction as high as 15 percent and 40 percent of the total electron population for 300 and 77 K, respectively, they simultaneously reduce macroscopic average currents and carrier velocities; and (3) the width of the ballistic electron distribution and the magnitude of the ballistic fraction are primarily determined by material parameters and operating voltages rather than details of the device structure.

Electronic structure, magnetic properties, and mechanism of the insulator-metal transition in LaCoO3 taking into account strong electron correlations

NASA Astrophysics Data System (ADS)

Ovchinnikov, S. G.; Orlov, Yu. S.; Nekrasov, I. A.; Pchelkina, Z. V.

2011-01-01

The electronic structure of LaCoO3 at finite temperatures is calculated using the LDA+GTB method taking into account strong electron correlations and possible spin crossover upon an increase in temperature. Gap states revealed in the energy spectrum of LaCoO3 reduce the dielectric gap width upon heating; this allowed us to describe the insulator-metal transition observed in this compound at T = 500-600 K. The temperature dependence of the magnetic susceptibility with a peak at T ≈ 100 K is explained by the Curie contribution from thermally excited energy levels of the Co3+ ion. At high temperatures, the Pauli contribution from a band electron is added and the total magnetization of LaCoO3 is considered as the sum M tot = M loc + M band. The second term describes the band contribution appearing as a result of the insulator-metal transition and facilitating the emergence of a high-temperature anomaly in the magnetic susceptibility of LaCoO3.

Modeling of reduced effective secondary electron emission yield from a velvet surface

DOE PAGES

Swanson, Charles; Kaganovich, Igor D.

2016-12-05

Complex structures on a material surface can significantly reduce total secondary electron emission from that surface. A velvet is a surface that consists of an array of vertically standing whiskers. The reduction occurs due to the capture of low-energy, true secondary electrons emitted at the bottom of the structure and on the sides of the velvet whiskers. We performed numerical simulations and developed an approximate analytical model that calculates the net secondary electron emission yield from a velvet surface as a function of the velvet whisker length and packing density, and the angle of incidence of primary electrons. We foundmore » that to suppress secondary electrons, the following condition on dimensionless parameters must be met: (π/2) DΑ tan θ >> 1, where theta is the angle of incidence of the primary electron from the normal, D is the fraction of surface area taken up by the velvet whisker bases, and A is the aspect ratio, A = h/r, the ratio of height to radius of the velvet whiskers. We find that velvets available today can reduce the secondary electron yield by 90% from the value of a flat surface. As a result, the values of optimal velvet whisker packing density that maximally suppresses the secondary electron emission yield are determined as a function of velvet aspect ratio and the electron angle of incidence.« less

Solution combustion method for synthesis of nanostructured hydroxyapatite, fluorapatite and chlorapatite

NASA Astrophysics Data System (ADS)

Zhao, Junjie; Dong, Xiaochen; Bian, Mengmeng; Zhao, Junfeng; Zhang, Yao; Sun, Yue; Chen, JianHua; Wang, XuHong

2014-09-01

Hydroxyapatite (HAP), fluorapatite (Fap) and chlorapatite (Clap) were prepared by solution combustion method with further annealing at 800 °C. The characterization and structural features of the synthesized powders were evaluated by the powder X-ray diffraction (XRD, Fourier transform infrared spectroscopy (FT-IR), scanning electron microscope (SEM) and transmission electron microscopy (TEM) techniques. Characterization results from XRD and Rietveld analysis revealed that OH- in the HAP lattice were gradually substituted with the increase of F- and Cl- content and totally substituted at the molar concentration of 0.28 and 0.6, respectively. The results from FI-IR have also confirmed the incorporation of substituted anions in the apatite structure.

Analysis of structure of hyperfine poly(3-hydroxybutyrate) fibers (PHB) for controlled drug delivery

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Kosenko, R. Yu; Markin, V. S.; Zykova, A. K.; Pantyukhov, P. V.; Karpova, S. G.; Iordanskii, A. L.

2017-12-01

Hyperfine fibers based on biodegradable poly (3-hydroxybutyrate) with encapsulated drug substance (dipyridamol) were obtained by using electrospinning method. Addition of dipyridamol has a significant effect on geometrical shape and structure of microfibers as well as total porosity of fibrous material. Observation of fibers using scanning electron microscopy (SEM) method showed that without or at lower dipyridamol content (<3%) fibers consisted of interleaved ellipsoid and cylindrical fragments. At higher dipyridamol content (3-5%) anomalous ellipsoid structures did not practically form, and fiber’s shape became cylindrical. The totality of morphological and structural characteristics determined the rate of dipyridamol diffusive transports. The simplified model of drug desorption from fibrous matrix was presented. In current work it was showed that the rate-limiting stage of transport was the diffusion of dipyridamol in the bulk of cylindrical fibers.

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Effective collision strengths for fine-structure forbidden transitions among the 3s^23p^3 levels of AR IV

NASA Astrophysics Data System (ADS)

Ramsbottom, C. A.; Bell, K. L.; Keenan, F. P.

1997-01-01

The multichannel R-matrix method is used to compute electron impact excitation collision strengths in Ar iv for all fine-structure transitions among the ^4S^o, ^2D^o and ^2P^o levels in the 3s^23p^3 ground configuration. Included in the expansion of the total wavefunction are the lowest 13 LS target eigenstates of Ar iv formed from the 3s^23p^3, 3s3p^4 and 3s^23p^23d configurations. The effective collision strengths, obtained by averaging the electron collision strengths over a Maxwellian distribution of electron velocities, are presented for all 10 fine-structure transitions over a wide range of electron temperatures of astrophysical interest (T_e=2000-100 000K). Comparisons are made with an earlier 7-state close-coupling calculation by Zeippen, Butler & Le Bourlot, and significant differences are found to occur for many of the forbidden transitions considered, in particular those involving the ^4S^o ground state, where discrepancies of up to a factor of 3 are found in the low-temperature region.

Preservation of protein fluorescence in embedded human dendritic cells for targeted 3D light and electron microscopy.

PubMed

Höhn, K; Fuchs, J; Fröber, A; Kirmse, R; Glass, B; Anders-Össwein, M; Walther, P; Kräusslich, H-G; Dietrich, C

2015-08-01

In this study, we present a correlative microscopy workflow to combine detailed 3D fluorescence light microscopy data with ultrastructural information gained by 3D focused ion beam assisted scanning electron microscopy. The workflow is based on an optimized high pressure freezing/freeze substitution protocol that preserves good ultrastructural detail along with retaining the fluorescence signal in the resin embedded specimens. Consequently, cellular structures of interest can readily be identified and imaged by state of the art 3D confocal fluorescence microscopy and are precisely referenced with respect to an imprinted coordinate system on the surface of the resin block. This allows precise guidance of the focused ion beam assisted scanning electron microscopy and limits the volume to be imaged to the structure of interest. This, in turn, minimizes the total acquisition time necessary to conduct the time consuming ultrastructural scanning electron microscope imaging while eliminating the risk to miss parts of the target structure. We illustrate the value of this workflow for targeting virus compartments, which are formed in HIV-pulsed mature human dendritic cells. © 2015 The Authors Journal of Microscopy © 2015 Royal Microscopical Society.

Resolving the role of femtosecond heated electrons in ultrafast spin dynamics.

PubMed

Mendil, J; Nieves, P; Chubykalo-Fesenko, O; Walowski, J; Santos, T; Pisana, S; Münzenberg, M

2014-02-05

Magnetization manipulation is essential for basic research and applications. A fundamental question is, how fast can the magnetization be reversed in nanoscale magnetic storage media. When subject to an ultrafast laser pulse, the speed of the magnetization dynamics depends on the nature of the energy transfer pathway. The order of the spin system can be effectively influenced through spin-flip processes mediated by hot electrons. It has been predicted that as electrons drive spins into the regime close to almost total demagnetization, characterized by a loss of ferromagnetic correlations near criticality, a second slower demagnetization process takes place after the initial fast drop of magnetization. By studying FePt, we unravel the fundamental role of the electronic structure. As the ferromagnet Fe becomes more noble in the FePt compound, the electronic structure is changed and the density of states around the Fermi level is reduced, thereby driving the spin correlations into the limit of critical fluctuations. We demonstrate the impact of the electrons and the ferromagnetic interactions, which allows a general insight into the mechanisms of spin dynamics when the ferromagnetic state is highly excited, and identifies possible recording speed limits in heat-assisted magnetization reversal.

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

DOE PAGES

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

2018-01-19

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately tenmore » meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.« less

Nanomodulated electron beams via electron diffraction and emittance exchange for coherent x-ray generation

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

Nanni, E. A.; Graves, W. S.; Moncton, D. E.

We present a new method for generation of relativistic electron beams with current modulation on the nanometer scale and below. The current modulation is produced by diffracting relativistic electrons in single crystal Si, accelerating the diffracted beam and imaging the crystal structure, then transferring the image into the temporal dimension via emittance exchange. The modulation period can be tuned by adjusting electron optics after diffraction. This tunable longitudinal modulation can have a period as short as a few angstroms, enabling production of coherent hard x-rays from a source based on inverse Compton scattering with total accelerator length of approximately tenmore » meters. Electron beam simulations from cathode emission through diffraction, acceleration, and image formation with variable magnification are presented along with estimates of the coherent x-ray output properties.« less

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

Kharel, P.; Herran, J.; Lukashev, P.

Recent discovery of a new class of materials, spin-gapless semiconductors (SGS), has attracted considerable attention in the last few years, primarily due to potential applications in the emerging field of spin-based electronics (spintronics). Here, we investigate structural, electronic, and magnetic properties of one potential SGS compound, MnCrVAl, using various experimental and theoretical techniques. Our calculations show that this material exhibits ≈ 0.5 eV band gap for the majority-spin states, while for the minority-spin it is nearly gapless. The calculated magnetic moment for the completely ordered structure is 2.9 μB/f.u., which is different from our experimentally measured value of almost zero.more » Here, this discrepancy is explained by the structural disorder. In particular, A2 type disorder, where Mn or Cr atoms exchange their positions with Al atoms, results in induced antiferromagnetic exchange coupling, which, at a certain level of disorder, effectively reduces the total magnetic moment to zero. This is consistent with our x-ray diffraction measurements which indicate the presence of A2 disorder in all of our samples. In addition, we also show that B2 disorder does not result in antiferromagnetic exchange coupling and therefore does not significantly reduce the total magnetic moment.« less

DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium.

PubMed

Oliveira, Augusto F; Philipsen, Pier; Heine, Thomas

2015-11-10

In the first part of this series, we presented a parametrization strategy to obtain high-quality electronic band structures on the basis of density-functional-based tight-binding (DFTB) calculations and published a parameter set called QUASINANO2013.1. Here, we extend our parametrization effort to include the remaining terms that are needed to compute the total energy and its gradient, commonly referred to as repulsive potential. Instead of parametrizing these terms as a two-body potential, we calculate them explicitly from the DFTB analogues of the Kohn-Sham total energy expression. This strategy requires only two further numerical parameters per element. Thus, the atomic configuration and four real numbers per element are sufficient to define the DFTB model at this level of parametrization. The QUASINANO2015 parameter set allows the calculation of energy, structure, and electronic structure of all systems composed of elements ranging from H to Ca. Extensive benchmarks show that the overall accuracy of QUASINANO2015 is comparable to that of well-established methods, including PM7 and hand-tuned DFTB parameter sets, while coverage of a much larger range of chemical systems is available.

Magnetospheric Multiscale Observations of Electron Vortex Magnetic Hole in the Turbulent Magnetosheath Plasma

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

Huang, S. Y.; Yuan, Z. G.; Wang, D. D.

We report on the observations of an electron vortex magnetic hole corresponding to a new type of coherent structure in the turbulent magnetosheath plasma using the Magnetospheric Multiscale mission data. The magnetic hole is characterized by a magnetic depression, a density peak, a total electron temperature increase (with a parallel temperature decrease but a perpendicular temperature increase), and strong currents carried by the electrons. The current has a dip in the core region and a peak in the outer region of the magnetic hole. The estimated size of the magnetic hole is about 0.23 ρ {sub i} (∼30 ρ {submore » e}) in the quasi-circular cross-section perpendicular to its axis, where ρ {sub i} and ρ {sub e} are respectively the proton and electron gyroradius. There are no clear enhancements seen in high-energy electron fluxes. However, there is an enhancement in the perpendicular electron fluxes at 90° pitch angle inside the magnetic hole, implying that the electrons are trapped within it. The variations of the electron velocity components V {sub em} and V {sub en} suggest that an electron vortex is formed by trapping electrons inside the magnetic hole in the cross-section in the M – N plane. These observations demonstrate the existence of a new type of coherent structures behaving as an electron vortex magnetic hole in turbulent space plasmas as predicted by recent kinetic simulations.« less

Surface structures of L10-MnGa (001) by scanning tunneling microscopy and first-principles theory

NASA Astrophysics Data System (ADS)

Corbett, J. P.; Guerrero-Sanchez, J.; Richard, A. L.; Ingram, D. C.; Takeuchi, N.; Smith, A. R.

2017-11-01

We report on the surface reconstructions of L10-ordered MnGa (001) thin films grown by molecular beam epitaxy on a 50 nm Mn3N2 (001) layer freshly grown on a magnesium oxide (001) substrate. Scanning tunneling microscopy, Auger electron spectroscopy, and reflection high energy electron diffraction are combined with first-principles density functional theory calculations to determine the reconstructions of the L10-ordered MnGa (001) surface. We find two lowest energy reconstructions of the MnGa (001) face: a 1 × 1 Ga-terminated structure and a 1 × 2 structure with a Mn replacing a Ga in the 1 × 1 Ga-terminated surface. The 1 × 2 reconstruction forms a row structure along [100]. The manganese:gallium stoichiometry within the surface based on theoretical modeling is in good agreement with experiment. Magnetic moment calculations for the two lowest energy structures reveal important surface and bulk effects leading to oscillatory total magnetization for ultra-thin MnGa (001) films.

The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

NASA Astrophysics Data System (ADS)

Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

2018-04-01

The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

Characteristics of Total Electron Content (TEC) observed from a chain of stations near the northern crest of the Equatorial Ionization Anomaly (EIA) along 88.5°E meridian in India

NASA Astrophysics Data System (ADS)

Paul, K. S.; Das, A.; Ray, S.; Paul, A.

2016-01-01

The equatorial ionosphere presents some of the highest TEC values in the world coupled with observations of periodic structures. Total Electron Content (TEC) and scintillation data were analyzed from a chain of stations Calcutta (22.58°N, 88.38°E geographic; 32°N magnetic dip), Baharampore (24.09°N, 88.25°E geographic; 35°N magnetic dip) and Farakka (24.79°N, 87.89°E geographic; 36.04°N magnetic dip) situated almost same meridian (88.5°E) during September 2011 and March-April 2012 for elevation greater than 20° so that the ionosphere can be tracked from the 15.50°N south of Calcutta to 31.80°N north of Farakka. Periodic variation of TEC was noticed before TEC bite out, predominantly within a particular latitudinal swath (19°N ‒26°N) along 88.5°E meridian. No periodic structures were observed over the magnetic equator during the observation period on ionosonde records from the magnetic equator station Trivandrum and COSMIC, GRACE and C/NOFS electron density measurements. The present paper reports, perhaps for the first time from the Indian longitude sector, confinement of such periodic structures in TEC primarily within a latitude swath of 19.00-26.00 °N almost along the same longitude of 88.5 °E.

Structural and magnetic properties of FeGen-/0 (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Deng, Xiao-Jiao; Kong, Xiang-Yu; Liang, Xiaoqing; Yang, Bin; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun

2017-12-01

The structural, electronic, and magnetic properties of FeGen-/0 (n = 3-12) clusters were investigated by using anion photoelectron spectroscopy in combination with density functional theory calculations. For both anionic and neutral FeGen (n = 3-12) clusters with n ≤ 7, the dominant structures are exohedral. The FeGe8-/0 clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage from n = 9 to 11. The structures of FeGe10-/0 can be viewed as two Ge atoms symmetrically capping the opening of the boat-shaped structure of FeGe8, and those of FeGe12-/0 are distorted hexagonal prisms with the Fe atom at the center. Natural population analysis shows that there is an electron transfer from the Ge atoms to the Fe atom at n = 8-12. The total magnetic moment of FeGen-/0 and local magnetic moment of the Fe atom have not been quenched.

Elastic scattering of X-rays and gamma rays by 2S electrons in ions and neutral atoms

NASA Astrophysics Data System (ADS)

Costescu, A.; Spânulescu, S.; Stoica, C.

2012-08-01

The nonrelativistic limit of Rayleigh scattering amplitude on 2s electrons of neutral and partially ionized atoms is obtained by making use of the Green Function method. The result takes into consideration the retardation, relativistic kinematics and screening effects. The spurious singularities introduced by the retardation in a nonrelativistic approach are cancelled by the relativistic kinematics. For neutral and partially ionized atoms, a screening model is considered with an effective charge obtained by fitting the Hartree-Fock charge distribution with pure Coulombian wave functions corresponding to a central potential of a nucleus with Zeff as the atomic number. The total cross section of the photoeffect on the 2s electrons is also calculated from the imaginary part of the forward scattering amplitude by means of the optical theorem. The numerical results obtained are in a good agreement (10%) with the ones obtained by Kissell for the Rayleigh amplitude and by Scofield for the Photoeffect total cross section on the 2s electrons, for atoms with atomic number 18 ≤ Z ≤ 92 and photon energies ω≤αZm. (α=1/137,... is the fine structure constant, m is the electron mass).

Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

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

Svane, A.; Trygg, J.; Johansson, B.

1997-09-01

Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energymore » and a term proportional to the total orbital moment, L{sub z}{sup 2}. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. {copyright} {ital 1997} {ital The American Physical Society}« less

Derek Vigil-Fowler | NREL

Science.gov Websites

simulation methods for materials physics and chemistry, with particular expertise in post-DFT, high accuracy methods such as the GW approximation for electronic structure and random phase approximation (RPA) total the art in computational methods, including efficient methods for including the effects of substrates

Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

NASA Astrophysics Data System (ADS)

Kazemi, Samira; Moradian, Rostam

2018-05-01

We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

NASA Astrophysics Data System (ADS)

Bartlett, Philip L.; Stelbovics, Andris T.

2010-02-01

A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

Clar's sextet rule is a consequence of the sigma-electron framework.

PubMed

Maksić, Zvonimir B; Barić, Danijela; Müller, Thomas

2006-08-24

A number of condensed PAHs are examined to identify the underlying reasons governing empirical Clar's rule taking benzene as a limiting case. It is found that the so-called Clar's structures are the only minima on the MP2(fc) potential energy hypersurfaces, meaning that other conceivable valence isomers are nonexistent. The influence of the electron correlation energies to the stability of Clar's structures is substantial with predominating influence of the sigma-electrons. However, the contributions arising from the sigma- and pi-electron correlation energies are approximately the same, if Clar's structures are compared with some artificial pi-electron localized or graphite-like delocalized planar systems. Analysis of the Hartree-Fock (HF) energies provides a compelling evidence that the origin of stability of Clar's structures lies in a decrease of the positive T, V(ee) and V(nn) energy terms relative to some characteristic virtual "delocalized" or "localized" model geometries. Partitioning of the mixed and terms in the sigma- and pi-type contributions, by using the stockholder (SHR), equipartitioning (EQP) and standard pi (SPI) schemes, unequivocally shows that the driving force leading to Clar's structures are more favorable sigma-type interactions. All these conclusions hold for the archetypal benzene too, which could be considered as a limiting Clar system. Finally, the boundaries of Clar's hypothesis and some common misconceptions are briefly discussed. Perusal of the geometric parameters and pi-bond orders reveals that there are no benzene rings completely "vacant" or "fully occupied" by the pi-electrons, envisaged by Clar in his picture of condensed benzenoid compounds. Instead, there are six-membered rings with higher and lower total pi-electron density. The bond length anisotropy of the former rings is smaller. It is concluded that Clar's proposition is a useful rule of thumb providing qualitative information on the stability of the PAH systems, which in turn should not be overinterpreted.

Stability enhancement and electronic tunability of two-dimensional SbIV compounds via surface functionalization

NASA Astrophysics Data System (ADS)

Zhou, Wenhan; Guo, Shiying; Liu, Xuhai; Cai, Bo; Song, Xiufeng; Zhu, Zhen; Zhang, Shengli

2018-01-01

We propose a family of hydrogenated- and halogenated-SbIV (SbIVX-2) materials that simultaneously have two-dimensional (2D) structures, high stability and appealing electronic properties. Based on first-principles total-energy and vibrational-spectra calculations, SbIVX-2 monolayers are found both thermally and dynamically stable. Varying IV and X elements can rationally tune the electronic properties of SbIVX-2 monolayers, effectively modulating the band gap from 0 to 3.42 eV. Regarding such superior stability and broad band-gap range, SbIVX-2 monolayers are expected to be synthesized in experiments and taken as promising candidates for low-dimensional electronic and optoelectronic devices, such as blue-to-ultraviolet light-emitting diodes (LED) and photodetectors.

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

DOE PAGES

Hackett, Timothy A.; Baldwin, D. J.; Paudyal, Durga

2017-05-17

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spinmore » orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. As a result, through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.« less

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

NASA Astrophysics Data System (ADS)

Hackett, Timothy A.; Baldwin, D. J.; Paudyal, D.

2017-11-01

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. Through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

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

Hackett, Timothy A.; Baldwin, D. J.; Paudyal, Durga

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spinmore » orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry structures. As a result, through crystal field calculations we also illustrate the crystal field ground state 4f multiplets of light lanthanides.« less

Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations.

PubMed

Mandú, Larissa O; Batagin-Neto, Augusto

2018-06-09

Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical stability, good processability, versatility of synthesis, polymerization, and doping, as well as relative low cost. In this study, electronic structure calculations were carried out for varied N-substituted PANI derivatives in order to investigate the potential sensory properties of these materials. The opto-electronic properties of nine distinct compounds were evaluated and discussed in terms of the employed substituents. Preliminary reactivity studies were performed in order to identify adsorption centers on the oligomer structures via condensed-to-atoms Fukui indexes (CAFI). Finally, adsorption studies were carried out for selected derivatives considering five distinct gaseous analytes. The influence of the analytes on the oligomer properties were investigated via the evaluation of average binding energies and changes on the structural features, optical absorption spectra, frontier orbitals distribution, and total density of states in relation to the isolated oligomers. The obtained results indicate the derivatives PANI-NO 2 and PANI-C 6 H 5 as promising materials for the development of improved chemical sensors.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Absence of B1-B2 structural transition in lithium halides under hydrostatic pressure

NASA Astrophysics Data System (ADS)

de Coss, Romeo; Murrieta, Gabriel

2005-03-01

We have investigated the B1-B2 structural transition in LiF, LiCl, LiBr, and LiI under hydrostatic pressure by means of first-principles total-energy calculations using the Full- Potential LAPW method. In order to analyze the gradient effects, we have performed calculations using the local density approximation (LDA) and the generalized gradient approximation (GGA), for the exchange and correlation potential. In agreement with the experimental observations, we find that even for pressures higher than 100 GPa, the Li halides do not present the B1-B2 structural transition. In order to understand this behavior, we have calculated the distribution of the electron densities. From the analysis of the distribution of electron densities for the Li halides in the B1 and B2 phases, we find that for this group of ionic compounds the B1 phase have a distribution of electron densities more homogeneous than in the B2 phase, preventing the B1-B2 structural transition. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Simultaneous ground-satellite observations of daytime traveling ionospheric disturbances over Japan using the GPS-TEC network and the CHAMP satellite

NASA Astrophysics Data System (ADS)

Moral, A. C.; Shiokawa, K.; Otsuka, Y.; Liu, H.; Nishioka, M.; Tsugawa, T.

2017-12-01

We report results of simultaneous ground-satellite measurements of daytime travelling ionospheric disturbances (TIDs) over Japan by using the GEONET GPS receiver network and the CHAMP satellite. For the two years of 2002 and 2008, we examined GPS measurements of TEC (Total Electron Content) and neutral and electron densities measured by CHAMP satellite. Total of fifteen TID events with clear southward moving structures in the GPS-TEC measurements are found by simultaneous ground-satellite measurements. On 2002, simultaneous events are only observed in January (1 event) and February (4 events). On 2008, ten events are observed around winter months (January (3 events), February (5), March (1), and October (1)). Neutral and electron densities measured by CHAMP show quasi-periodic fluctuations throughout the passages for all events. The CHAMP satellite crossed at least one clear TID phase front for all the events. We fitted a sinusoidal function to both ground and satellite data to obtain the frequencies and phase of the observed variations. We calculated the corresponding phase relationships between TEC variations and neutral and electron densities measured by CHAMP to categorize the events. In the presentations we report correspondence of these TID structures seen in the simultaneous ground-satellite observations by GPS-TEC and CHAMP, and discuss their phase relationship to identify the source of the daytime TIDs and specify how much of the observed variations are showing clear frequencies/or not in the nature at middle latitudes.

Time-dependent local and average structural evolution of δ-phase 239Pu-Ga alloys

DOE PAGES

Smith, Alice I.; Page, Katharine L.; Siewenie, Joan E.; ...

2016-08-05

Here, plutonium metal is a very unusual element, exhibiting six allotropes at ambient pressure, between room temperature and its melting point, a complicated phase diagram, and a complex electronic structure. Many phases of plutonium metal are unstable with changes in temperature, pressure, chemical additions, or time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long periods of time [1]. This paper presents a time-dependent neutron total scattering study of the local and average structure of naturally aging δ-phase 239Pu-Ga alloys, together with preliminary results on neutron tomography characterization.

Band Gap Tuning in 2D Layered Materials by Angular Rotation.

PubMed

Polanco-Gonzalez, Javier; Carranco-Rodríguez, Jesús Alfredo; Enríquez-Carrejo, José L; Mani-Gonzalez, Pierre G; Domínguez-Esquivel, José Manuel; Ramos, Manuel

2017-02-08

We present a series of computer-assisted high-resolution transmission electron (HRTEM) simulations to determine Moiré patters by induced twisting effects between slabs at rotational angles of 3°, 5°, 8°, and 16°, for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using density functional methods (DFT) methods was completed using Cambridge serial total energy package (CASTEP) with a generalized gradient approximation to determine both the band structure and density of states on honeycomb-like new superlattices. Our results indicated metallic transitions when the rotation approached 8° with respect to each other laminates for most of the two-dimensional systems that were analyzed.

Band Gap Tuning in 2D Layered Materials by Angular Rotation

PubMed Central

Polanco-Gonzalez, Javier; Carranco-Rodríguez, Jesús Alfredo; Enríquez-Carrejo, José L.; Mani-Gonzalez, Pierre G.; Domínguez-Esquivel, José Manuel; Ramos, Manuel

2017-01-01

We present a series of computer-assisted high-resolution transmission electron (HRTEM) simulations to determine Moiré patters by induced twisting effects between slabs at rotational angles of 3°, 5°, 8°, and 16°, for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using density functional methods (DFT) methods was completed using Cambridge serial total energy package (CASTEP) with a generalized gradient approximation to determine both the band structure and density of states on honeycomb-like new superlattices. Our results indicated metallic transitions when the rotation approached 8° with respect to each other laminates for most of the two-dimensional systems that were analyzed. PMID:28772507

CuPc/Au(1 1 0): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

PubMed Central

Lüftner, Daniel; Milko, Matus; Huppmann, Sophia; Scholz, Markus; Ngyuen, Nam; Wießner, Michael; Schöll, Achim; Reinert, Friedrich; Puschnig, Peter

2014-01-01

Here we report on a combined experimental and theoretical study on the structural and electronic properties of a monolayer of Copper-Phthalocyanine (CuPc) on the Au(1 1 0) surface. Low-energy electron diffraction reveals a commensurate overlayer unit cell containing one adsorbate species. The azimuthal alignment of the CuPc molecule is revealed by comparing experimental constant binding energy (kxky)-maps using angle-resolved photoelectron spectroscopy with theoretical momentum maps of the free molecule's highest occupied molecular orbital (HOMO). This structural information is confirmed by total energy calculations within the framework of van-der-Waals corrected density functional theory. The electronic structure is further analyzed by computing the molecule-projected density of states, using both a semi-local and a hybrid exchange-correlation functional. In agreement with experiment, the HOMO is located about 1.2 eV below the Fermi-level, while there is no significant charge transfer into the molecule and the CuPc LUMO remains unoccupied on the Au(1 1 0) surface. PMID:25284953

Temperature-dependent band structure of SrTiO3 interfaces

NASA Astrophysics Data System (ADS)

Raslan, Amany; Lafleur, Patrick; Atkinson, W. A.

2017-02-01

We build a theoretical model for the electronic properties of the two-dimensional (2D) electron gas that forms at the interface between insulating SrTiO3 and a number of polar cap layers, including LaTiO3, LaAlO3, and GdTiO3. The model treats conduction electrons within a tight-binding approximation and the dielectric polarization via a Landau-Devonshire free energy that incorporates strontium titanate's strongly nonlinear, nonlocal, and temperature-dependent dielectric response. The self-consistent band structure comprises a mix of quantum 2D states that are tightly bound to the interface and quasi-three-dimensional (3D) states that extend hundreds of unit cells into the SrTiO3 substrate. We find that there is a substantial shift of electrons away from the interface into the 3D tails as temperature is lowered from 300 K to 10 K. This shift is least important at high electron densities (˜1014cm-2 ) but becomes substantial at low densities; for example, the total electron density within 4 nm of the interface changes by a factor of two for 2D electron densities ˜1013cm-2 . We speculate that the quasi-3D tails form the low-density high-mobility component of the interfacial electron gas that is widely inferred from magnetoresistance measurements.

Topology of the electron density of d0 transition metal compounds at subatomic resolution.

PubMed

Batke, Kilian; Eickerling, Georg

2013-11-14

Accurate X-ray diffraction experiments allow for a reconstruction of the electron density distribution of solids and molecules in a crystal. The basis for the reconstruction of the electron density is in many cases a multipolar expansion of the X-ray scattering factors in terms of spherical harmonics, a so-called multipolar model. This commonly used ansatz splits the total electron density of each pseudoatom in the crystal into (i) a spherical core, (ii) a spherical valence, and (iii) a nonspherical valence contribution. Previous studies, for example, on diamond and α-silicon have already shown that this approximation is no longer valid when ultrahigh-resolution diffraction data is taken into account. We report here the results of an analysis of the calculated electron density distribution in the d(0) transition metal compounds [TMCH3](2+) (TM = Sc, Y, and La) at subatomic resolution. By a detailed molecular orbital analysis, it is demonstrated that due to the radial nodal structure of the 3d, 4d, and 5d orbitals involved in the TM-C bond formation a significant polarization of the electron density in the inner electronic shells of the TM atoms is observed. We further show that these polarizations have to be taken into account by an extended multipolar model in order to recover accurate electron density distributions from high-resolution structure factors calculated for the title compounds.

Theoretical investigations of molecular wires: Electronic spectra and electron transport

NASA Astrophysics Data System (ADS)

Palma, Julio Leopoldo

The results of theoretical and computational research are presented for two promising molecular wires, the Nanostar dendrimer, and a series of substituted azobenzene derivatives connected to aluminum electrodes. The electronic absorption spectra of the Nanostar (a phenylene-ethynylene dendrimer attached to an ethynylperylene chromophore) were calculated using a sequential Molecular Dynamics/Quantum Mechanics (MD/QM) method to perform an analysis of the temperature dependence of the electronic absorption process. We modeled the Nanostar as a series of connected units, and performed MD simulations for each chromophore at 10 K and 300 K to study how the temperature affected the structures and, consequently, the spectra. The absorption spectra of the Nanostar were computed using an ensemble of 8000 structures for each chromophore. Quantum Mechanical (QM) ZINDO/S calculations were performed for each conformation in the ensemble, including 16 excited states, for a total of 128,000 excitation energies. The spectral intensity was then scaled linearly with the number of conjugated units. Our calculations for both the individual chromophores and the Nanostar, are in good agreement with experiments. We explain in detail the effects of temperature and the consequences for the absorption process. The second part of this thesis presents a study of the effects of chemical substituents on the electron transport properties of the azobenzene molecule, which has been proposed recently as a component of a light-driven molecular switch. This molecule has two stable conformations (cis and trans) in its electronic ground state, with considerable differences in their conductance. The electron transport properties were calculated using first-principles methods combining non-equilibrium Green's function (NEGF) techniques with density functional theory (DFT). For the azobenzene studies, we included electron-donating groups and electron-withdrawing groups in meta- and ortho-positions with respect to the azo group. The results showed that the molecular structure is crucial in optimizing the electron transport properties of chemical structures, and that the transport properties in electronic devices at the molecular level can be manipulated, enhanced or suppressed by a careful consideration of the effects of chemical modification.

Structural and magnetic characterization of mixed valence Co(II, III)xZn1-xO epitaxial thin films

NASA Astrophysics Data System (ADS)

Negi, D. S.; Loukya, B.; Dileep, K.; Sahu, R.; Shetty, S.; Kumar, N.; Ghatak, J.; Pachauri, N.; Gupta, A.; Datta, R.

2014-03-01

In this article, we report on the Co atom incorporation, secondary phase formation and composition-dependent magnetic and optical properties of mixed valence Co(II, III)xZn1-xO epitaxial thin films grown by pulsed laser deposition. The intended total Co concentration is varied between ~6-60 at.% with relatively higher concentration of +3 over +2 charge state. Mixed valence Co(II, III) shows high solubility in ZnO (up to 38 at.%) and ferromagnetism is observed in samples with total Co incorporation of ~29 and 38 at.%. Electron diffraction pattern and high resolution transmission electron microscopy images reveal single crystalline nature of the thin films with wurtzite structure. Co oxide interlayer, with both rock salt and spinel structure, are observed to be formed between the substrate and wurtzite film for total Co concentration at ~17 at.% and above. Magnetization shows composition dependence with a saturation moment value of ~93 emu cm-3 and a coercive field of ~285 Oe observed for ~38 at.% Co:ZnO films. Ferromagnetism was not observed for films with Co concentration 17 and 9 at.%. The Co oxide interlayer does not show any ferromagnetism. All the films are n-type with carrier concentration ~1019 cm-3. The observed magnetism is probably resulting from direct antiferromagntic exchange interaction between Co2+ and Co3+ ions favored by heavy Co alloying giving rise to ferrimagnetism in the system.

Perceptions of chronically ill and healthy consumers about electronic personal health records: a comparative empirical investigation.

PubMed

Cocosila, Mihail; Archer, Norm

2014-07-23

To develop a model of consumer perceptions of electronic personal health records (PHRs) and validate it in a comparative study between consumers who report having a chronic illness and those who report being well. A model of PHR use motivators and barriers was built and tested through a national survey across Canada. Data were collected from 800 individuals, 18 years or older. Half reported having a chronic illness or disability and half reported being well. Analyses were performed with structural equation modelling techniques. A total of 389 answers from chronically ill and 383 from well participants were collected. Perceived usefulness was the key explanation of the intention to use PHRs for both ill and well people (total effect of 0.601 and 0.565, respectively) followed by security, privacy and trust in PHRs (total effect of 0.377 and 0.479, respectively). Conversely, computer anxiety was perceived as a significant barrier (total effect of -0.327 for ill individuals and -0.212 for well individuals). The model proposed was appropriate in explaining key consumer positive and negative perceptions on electronic PHR use. We found little difference in perceptions of electronic PHRs between chronically ill and well individuals, although self-reporting their health status might have influenced the results. To increase the adoption rate of electronic PHRs among both chronically ill and well consumers it is necessary to reinforce consumer perceptions of the usefulness of and trust in these eHealth technologies while mitigating their anxieties about computer use in general. Published by the BMJ Publishing Group Limited. For permission to use (where not already granted under a licence) please go to http://group.bmj.com/group/rights-licensing/permissions.

The Electron Calorimeter (ECAL) Long Duration Balloon Experiment

NASA Technical Reports Server (NTRS)

Guzik, T. G.; Adams, J. H.; Bashindzhagyan, G.; Binns, W. R.; Chang, J.; Cherry, M. L.; Christl, M.; Dowkontt, P.; Ellison, B.; Isbert, J. B.;

Theoretical insights on the electron doping and Curie temperature in La-doped Sr2CrWO6.

PubMed

Wang, Jing; Meng, Jian; Wu, Zhijian

2011-11-30

The structure and electronic and magnetic properties of La(x)Sr(2-x)CrWO(6) (x = 0.0, 0.5, 1.0, 1.5, 2.0) were investigated by using the density functional theory. With the increase of La doping, the extra electrons are injected into W 5d orbitals, which makes the spin moments of W increase. In addition, the calculated Curie temperature and total magnetic moments decrease with the increase of the electron doping, in agreement with the experimental observation. This also means that the decrease of Curie temperature with the electron doping is intrinsic. Half metallic properties are obtained for x = 0.0, 0.5, 1.5, and 2.0, whereas for x = 1.0, the compound is semiconducting. Copyright © 2011 Wiley Periodicals, Inc.

The first-principles investigations on magnetic ground-state in Sm-doped phenanthrene

NASA Astrophysics Data System (ADS)

Han, Jia-Xing; Zhong, Guo-Hua; Wang, Xiao-Hui; Chen, Xiao-Jia; Lin, Hai-Qing

2017-05-01

Based on the density functional theory plus the effective Coulomb repulsion U, we have investigated the crystal structure, electronic properties and magnetic characteristics in Sm-doped phenanthrene, recently characterized as a superconductor with Tc˜5 -6 Kelvin. Calculated total energies of different magnetic states indicate that Sm-doped phenanthrene is stable at the ferromagnetic ground-state. Considered the strong electronic correlations effect due to the intercalation of Sm-4f electrons, we found that the Sm-4f contributes to the Fermi surface together with C-2p, which is different from K-doped phenanthrene. Compared with alkali-metal-doped phenanthrene, Sm atom has larger local magnetic moment, which suppresses the superconductivity in conventional superconductors. Our results indicate that the electron-electron correlations play an important role in superconductivity of Sm-doped phenanthrene.

Effects of radiation reaction in the interaction between cluster media and high intensity lasers in the radiation dominant regime

NASA Astrophysics Data System (ADS)

Iwata, Natsumi; Nagatomo, Hideo; Fukuda, Yuji; Matsui, Ryutaro; Kishimoto, Yasuaki

2016-06-01

Interaction between media composed of clusters and high intensity lasers in the radiation dominant regime, i.e., intensity of 10 22 - 23 W / cm 2 , is studied based on the particle-in-cell simulation that includes the radiation reaction. By introducing target materials that have the same total mass but different internal structures, i.e., uniform plasma and cluster media with different cluster radii, we investigate the effect of the internal structure on the interaction dynamics, high energy radiation emission, and its reaction. Intense radiation emission is found in the cluster media where electrons exhibit non-ballistic motions suffering from strong accelerations by both the penetrated laser field and charge separation field of clusters. As a result, the clustered structure increases the energy conversion into high energy radiations significantly at the expense of the conversion into particles, while the total absorption rate into radiation and particles remains unchanged from the absorption rate into particles in the case without radiation reaction. The maximum ion energy achieved in the interaction with cluster media is found to be decreased through the radiation reaction to electrons into the same level with that achieved in the interaction with the uniform plasma. The clustered structure thus enhances high energy radiation emission rather than the ion acceleration in the considered intensity regime.

Observations of electron vortex magnetic holes and related wave-particle interactions in the turbulent magnetosheath

NASA Astrophysics Data System (ADS)

Huang, S.; Sahraoui, F.; Yuan, Z.; He, J.; Zhao, J.; Du, J.; Le Contel, O.; Wang, X.; Deng, X.; Fu, H.; Zhou, M.; Shi, Q.; Breuillard, H.; Pang, Y.; Yu, X.; Wang, D.

2017-12-01

Magnetic hole is characterized by a magnetic depression, a density peak, a total electron temperature increase (with a parallel temperature decrease but a perpendicular temperature increase), and strong currents carried by the electrons. The current has a dip in the core region of the magnetic hole and a peak in the outer region of the magnetic hole. There is an enhancement in the perpendicular electron fluxes at 90° pitch angles inside the magnetic hole, implying that the electrons are trapped within it. The variations of the electron velocity components Vem and Ven suggest that an electron vortex is formed by trapping electrons inside the magnetic hole in the circular cross-section. These observations demonstrate the existence of a new type of coherent structures behaving as an electron vortex magnetic hole in turbulent space plasmas as predicted by recent kinetic simulations. We perform a statistically study using high time solution data from the MMS mission. The magnetic holes with short duration (i.e., < 0.5 s) have their cross section smaller than the ion gyro-radius. Superposed epoch analysis of all events reveals that an increase in the electron density and total temperature, significantly increase (resp. decrease) the electron perpendicular (resp. parallel) temperature, and an electron vortex inside the holes. Electron fluxes at 90° pitch angles with selective energies increase in the KSMHs, are trapped inside KSMHs and form the electron vortex due to their collective motion. All these features are consistent with the electron vortex magnetic holes obtained in 2D and 3D particle-in-cell simulations, indicating that the observed the magnetic holes seem to be best explained as electron vortex magnetic holes. It is furthermore shown that the magnetic holes are likely to heat and accelerate the electrons. We also investigate the coupling between whistler waves and electron vortex magnetic holes. These whistler waves can be locally generated inside electron vortex magnetic holes by electron temperature anisotropic instability.

The molecular and crystal structure of dextrans: a combined electron and X-ray diffraction study. II. A low temperature, hydrated polymorph.

PubMed

Guizard, C; Chanzy, H; Sarko, A

1985-06-05

The crystal and molecular structure of a dextran hydrate has been determined through combined electron and X-ray diffraction analysis, aided by stereochemical model refinement. A total of 65 hk0 electron diffraction intensities were measured on frozen single crystals held at the temperature of liquid nitrogen, to a resolution limit of 1.6 A. The X-ray intensities were measured from powder patterns recorded from collections of the single crystals. The structure crystallizes in a monoclinic unit cell with parameters a = 25.71 A, b = 10.21 A, c (chain axis) = 7.76 A and beta = 91.3 degrees. The space group is P2(1) with b axis unique. The unit cell contains six chains and eight water molecules, with three chains of the same polarity and four water molecules constituting the asymmetric unit. Along the chain direction the asymmetric unit is a dimer residue; however, the individual glucopyranose residues are very nearly related by a molecular 2-fold screw axis. The conformation of the chain is very similar to that in the anhydrous structure, but the chain packing differs in the two structures in that the rotational positions of the chains about the helix axes (the chain setting angles) are considerably different. The chains still pack in the form of sheets that are separated by water molecules. The difference in the chain setting angles between the anhydrous and hydrate structures corresponds to the angle between like unit cell axes observed in the diffraction diagrams recorded from hybrid crystals containing both polymorphs. Despite some beam damage effects, the structure was determined to a satisfactory degree of agreement, with the residuals R''(electron diffraction) = 0.258 and R(X-ray) = 0.127.

Vertical structure of medium-scale traveling ionospheric disturbances

NASA Astrophysics Data System (ADS)

Ssessanga, Nicholas; Kim, Yong Ha; Kim, Eunsol

2015-11-01

We develop an algorithm of computerized ionospheric tomography (CIT) to infer information on the vertical and horizontal structuring of electron density during nighttime medium-scale traveling ionospheric disturbances (MSTIDs). To facilitate digital CIT we have adopted total electron contents (TEC) from a dense Global Positioning System (GPS) receiver network, GEONET, which contains more than 1000 receivers. A multiplicative algebraic reconstruction technique was utilized with a calibrated IRI-2012 model as an initial solution. The reconstructed F2 peak layer varied in altitude with average peak-to-peak amplitude of ~52 km. In addition, the F2 peak layer anticorrelated with TEC variations. This feature supports a theory in which nighttime MSTID is composed of oscillating electric fields due to conductivity variations. Moreover, reconstructed TEC variations over two stations were reasonably close to variations directly derived from the measured TEC data set. Our tomographic analysis may thus help understand three-dimensional structure of MSTIDs in a quantitative way.

Scanning electron microscopic observations of fibrous structure of cemento-dentinal junction in healthy teeth.

PubMed

Pratebha, B; Jaikumar, N D; Sudhakar, R

2014-01-01

The cemento-dentinal junction (CDJ) is a structural and biologic link between cementum and dentin present in the roots of teeth. Conflicting reports about the origin, structure and composition of this layer are present in literature. The width of this junctional tissue is reported to be about 2-4 μm with adhesion of cementum and dentin by proteoglycans and by collagen fiber intermingling. The objective of this study is to observe and report the fibrous architecture of the CDJ of healthy tooth roots. A total of 15 healthy teeth samples were collected, sectioned into halves, demineralized in 5% ethylenediaminetetraacetic acid, processed using NaOH maceration technique and observed under a scanning electron microscope. The CDJ appeared to be a fibril poor groove with a width of 2-4 µm. Few areas of collagen fiber intermingling could be appreciated. A detailed observation of these tissues has been presented.

Electronic structure and bonding properties of potassium (K) on graphite under external electric field.

NASA Astrophysics Data System (ADS)

Tapia, Alejandro; Canto, Gabriel

2005-03-01

The effect of an external electric field on the potassium (K) adsorption on the graphite surface, are studied by means of first-principles total-energy calculations. The results were obtained with the pseudopotentials LCAO method (SIESTA code) and the Generalized Gradient Approximation (GGA) for the exchange-correlation potential. The structural parameters, bonding properties, and electronic structure of the K-graphite system are studied in the triangular (2x2) overlayer phase as a function of the external electric field magnitude. We find an important change in the K-graphite bonding as a consequence of the charge transfer from the adatom towards the substrate induced by the electric field. The results are discussed in the light of the experimental observed difussion of K into graphite induced by external electric fields. This work was supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grants No. 43830-F and No. 44831-F.

Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

NASA Astrophysics Data System (ADS)

Li, Jian; Han, Xiuxun; Dong, Chen; Fan, Changzeng

2017-12-01

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

Synchrotron-based soft X-ray spectroscopic studies of the electronic structure of organic semiconducting molecules

NASA Astrophysics Data System (ADS)

Demasi, Alexander

Organic molecules have been the subject of many scientific studies due to their potential for use in a new generation of optoelectronic and semiconducting devices, such as organic photovoltaics and organic light emitting diodes. These studies are motivated by the fact that organic semiconductor devices have several advantages over traditional inorganic semiconductor devices. Unlike inorganic semiconductors, where the electronic properties are a result of the deliberate introduction of dopants to the material, the properties of organic semiconductors are often intrinsic to the molecules themselves. As a result, organic semiconductor devices are frequently less susceptible to contamination by impurities than their inorganic counterparts, which results in the relatively lower cost of producing such devices. Accurate experimental determination of the bulk and surface electronic structure of organic semiconductors is a prerequisite in developing a comprehensive understanding of such materials. The organic materials studied in this thesis were N,N-Ethylene-bis(1,1,1trifluoropentane-2,4-dioneiminato)-copper(ii) (abbreviated Cu-TFAC), aluminum tris-8hydroxyquinoline (A1g3), lithium quinolate (Liq), tetracyanoquinodimethane (TCNQ), and tetrafluorotetracyanoquinodimethane (F4TCNQ). The electronic structures of these materials were measured with several synchrotron-based x-ray spectroscopies. X-ray photoemission spectroscopy was used to measure the occupied total density of states and the core-level states of the aforementioned materials. X-ray absorption spectroscopy (XAS) was used to probe the element-specific unoccupied partial density of states (PDOS); its angle-resolved variant was used to measure the orientation of the molecules in a film and, in some circumstances, to gauge the extent of an organic film's crystallinity. Most notably, x-ray emission spectroscopy (XES) measures the element- specific occupied PDOS and, when aided by XAS, resonant XES can additionally be used to probe the electronic structure of individual atomic sites within a molecule. Most of the results in this thesis are accompanied by the results of electronic structure calculations determined with density functional theory (DFT). DFT is a useful aid in interpreting the results of the x-ray spectroscopies employed. The experimental results, combined with DFT calculations, provide a wealth of information regarding the electronic structures of these organic materials. v

The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

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

Lüder, Johann; Sanyal, Biplab; Eriksson, Olle

In this paper, we provide detailed insights into the electronic structure of the gas phase biphenylene molecule through core and valence spectroscopy. By comparing results of X-ray Photoelectron Spectroscopy (XPS) measurements with ΔSCF core-hole calculations in the framework of Density Functional Theory (DFT), we could decompose the characteristic contributions to the total spectra and assign them to non-equivalent carbon atoms. As a difference with similar molecules like biphenyl and naphthalene, an influence of the localized orbitals on the relative XPS shifts was found. The valence spectrum probed by photoelectron spectroscopy at a photon energy of 50 eV in conjunction withmore » hybrid DFT calculations revealed the effects of the localization on the electronic states. Using the transition potential approach to simulate the X-ray absorption spectroscopy measurements, similar contributions from the non-equivalent carbon atoms were determined from the total spectrum, for which the slightly shifted individual components can explain the observed asymmetric features.« less

Sampling limits for electron tomography with sparsity-exploiting reconstructions.

PubMed

Jiang, Yi; Padgett, Elliot; Hovden, Robert; Muller, David A

2018-03-01

Electron tomography (ET) has become a standard technique for 3D characterization of materials at the nano-scale. Traditional reconstruction algorithms such as weighted back projection suffer from disruptive artifacts with insufficient projections. Popularized by compressed sensing, sparsity-exploiting algorithms have been applied to experimental ET data and show promise for improving reconstruction quality or reducing the total beam dose applied to a specimen. Nevertheless, theoretical bounds for these methods have been less explored in the context of ET applications. Here, we perform numerical simulations to investigate performance of ℓ 1 -norm and total-variation (TV) minimization under various imaging conditions. From 36,100 different simulated structures, our results show specimens with more complex structures generally require more projections for exact reconstruction. However, once sufficient data is acquired, dividing the beam dose over more projections provides no improvements-analogous to the traditional dose-fraction theorem. Moreover, a limited tilt range of ±75° or less can result in distorting artifacts in sparsity-exploiting reconstructions. The influence of optimization parameters on reconstructions is also discussed. Copyright © 2017 Elsevier B.V. All rights reserved.

Self-consistent Green's function embedding for advanced electronic structure methods based on a dynamical mean-field concept

NASA Astrophysics Data System (ADS)

Chibani, Wael; Ren, Xinguo; Scheffler, Matthias; Rinke, Patrick

2016-04-01

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here a unit cell or a supercell) with advanced electronic structure methods, that are computationally too expensive for periodic systems. The rest of the periodic system is treated with computationally less demanding approaches, e.g., Kohn-Sham density-functional theory, in a self-consistent manner. Our scheme is based on the concept of dynamical mean-field theory formulated in terms of Green's functions. Our real-space dynamical mean-field embedding scheme features two nested Dyson equations, one for the embedded cluster and another for the periodic surrounding. The total energy is computed from the resulting Green's functions. The performance of our scheme is demonstrated by treating the embedded region with hybrid functionals and many-body perturbation theory in the GW approach for simple bulk systems. The total energy and the density of states converge rapidly with respect to the computational parameters and approach their bulk limit with increasing cluster (i.e., computational supercell) size.

Theoretical study of the noble metals on semiconductor surfaces and Ti-base shape memory alloys

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

Ding, Yungui

1994-07-27

The electronic and structural properties of the (√3 x√3) R30° Ag/Si(111) and (√3 x √3) R30° Au/Si(111) surfaces are investigated using first principles total energy calculations. We have tested almost all experimentally proposed structural models for both surfaces and found the energetically most favorable model for each of them. The lowest energy model structure of the (√3 x √3) R30° Ag/Si(111) surface consists of a top layer of Ag atoms arranged as ``honeycomb-chained-trimers`` lying above a distorted ``missing top layer`` Si(111) substrate. The coverage of Ag is 1 monolayer (ML). We find that the honeycomb structure observed in STM imagesmore » arise from the electronic charge densities of an empty surface band near the Fermi level. The electronic density of states of this model gives a ``pseudo-gap`` around the Fermi level, which is consistent with experimental results. The lowest energy model for the (√3 x √3) R30° Au/Si(111) surface is a conjugate honeycomb-chained-trimer (CHCT-1) configuration which consists of a top layer of trimers formed by 1 ML Au atoms lying above a ``missing top layer`` Si(111) substrate with a honeycomb-chained-trimer structure for its first layer. The structures of Au and Ag are in fact quite similar and belong to the same class of structural models. However, small variation in the structural details gives rise to quite different observed STM images, as revealed in the theoretical calculations. The electronic charge density from bands around the Fermi level for the (√3 x √3) R30°, Au/Si(111) surface also gives a good description of the images observed in STM experiments. First principles calculations are performed to study the electronic and structural properties of a series of Ti-base binary alloys TiFe, TiNi, TiPd, TiMo, and TiAu in the B2 structure.« less

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

NASA Astrophysics Data System (ADS)

Fazleev, N. G.; Weiss, A. H.

2013-04-01

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sites of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.

Theoretical studies of positron states and annihilation characteristics at the oxidized Cu(100) surface

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

Fazleev, N. G.; Weiss, A. H.

2013-04-19

In this work we present the results of theoretical studies of positron surface and bulk states and annihilation probabilities of surface-trapped positrons with relevant core electrons at the oxidized Cu(100) surface under conditions of high oxygen coverage. An ab-initio study of the electronic properties of the Cu(100) missing row reconstructed surface at various on surface and sub-surface oxygen coverages has been performed on the basis of the density functional theory (DFT) using the Dmol3 code and the generalized gradient approximation (GGA). Surface structures in calculations have been constructed by adding oxygen atoms to various surface hollow and sub-surface octahedral sitesmore » of the 0.5 monolayer (ML) missing row reconstructed phase of the Cu(100) surface with oxygen coverages ranging from 0.5 to 1.5 ML. The charge redistribution at the surface and variations in atomic structure and chemical composition of the topmost layers associated with oxidation and surface reconstruction have been found to affect the spatial extent and localization of the positron surface state wave function and annihilation probabilities of surface trapped positrons with relevant core electrons. Theoretical results are compared with experimental data obtained from studies of oxidation of the Cu(100) surface using positron annihilation induced Auger electron spectroscopy (PAES). It has been shown that positron annihilation probabilities with Cu 3s and 3p core electrons decrease when total (on-surface and sub-surface) oxygen coverage of the Cu(100) surface increases up to 1 ML. The calculations show that for high oxygen coverage when total oxygen coverage is 1. 5 ML the positron is not bound to the surface.« less

Carbohydrate structure: the rocky road to automation.

PubMed

Agirre, Jon; Davies, Gideon J; Wilson, Keith S; Cowtan, Kevin D

2017-06-01

With the introduction of intuitive graphical software, structural biologists who are not experts in crystallography are now able to build complete protein or nucleic acid models rapidly. In contrast, carbohydrates are in a wholly different situation: scant automation exists, with manual building attempts being sometimes toppled by incorrect dictionaries or refinement problems. Sugars are the most stereochemically complex family of biomolecules and, as pyranose rings, have clear conformational preferences. Despite this, all refinement programs may produce high-energy conformations at medium to low resolution, without any support from the electron density. This problem renders the affected structures unusable in glyco-chemical terms. Bringing structural glycobiology up to 'protein standards' will require a total overhaul of the methodology. Time is of the essence, as the community is steadily increasing the production rate of glycoproteins, and electron cryo-microscopy has just started to image them in precisely that resolution range where crystallographic methods falter most. Copyright © 2016 Elsevier Ltd. All rights reserved.

Phonon and magnetic structure in δ-plutonium from density-functional theory

DOE PAGES

Söderlind, Per; Zhou, F.; Landa, A.; ...

2015-10-30

We present phonon properties of plutonium metal obtained from a combination of density-functional-theory (DFT) electronic structure and the recently developed compressive sensing lattice dynamics (CSLD). The CSLD model is here trained on DFT total energies of several hundreds of quasi-random atomic configurations for best possible accuracy of the phonon properties. The calculated phonon dispersions compare better with experiment than earlier results obtained from dynamical mean-field theory. The density-functional model of the electronic structure consists of disordered magnetic moments with all relativistic effects and explicit orbital-orbital correlations. The magnetic disorder is approximated in two ways: (i) a special quasi-random structure andmore » (ii) the disordered-local-moment (DLM) method within the coherent potential approximation. Magnetism in plutonium has been debated intensely, However, the present magnetic approach for plutonium is validated by the close agreement between the predicted magnetic form factor and that of recent neutron-scattering experiments.« less

Structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressure

NASA Astrophysics Data System (ADS)

Yin, Zhu-Hua; Zhang, Jian-Min

2016-10-01

The structural stability, electronic, magnetic and optical properties of zincblende Zn0.5V0.5Te under pressures 0-5 GPa are investigated by the spin-polarized first-principles calculation. Under pressure, the Zn0.5V0.5Te is always half-metal with the total magnetic moment μtot of 3μB / cell mainly contributed by V2+ ion, but the spin-down channel opens a band gap. The Zn0.5V0.5Te also behaves in a ductile manner and is mechanical stable until 3.78 GPa pressure. The static dielectric function ε1 (0) and refractive index n (0) increase with pressure. The two absorption peaks located in energy regions 0-20 eV and 35-50 eV not only increase but also shift to the higher energy region (blue shift) with pressure. So the electronic and optical properties of Zn0.5V0.5Te could be tuned through external pressure, which is beneficial to the electronic and optical applications.

Deep learning and the electronic structure problem

NASA Astrophysics Data System (ADS)

Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

Electronic Structure and Stability of [B 12 X 12 ] 2– (X = F–At): A Combined Photoelectron Spectroscopic and Theoretical Study

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

Warneke, Jonas; Hou, Gao-Lei; Aprà, Edoardo

2017-10-09

The relative stability and electron loss process of Multiply Charged Anions have been traditionally explained in terms of the classical Coulomb interaction between spatially separated charges. In this study we report the surprising properties of [B12X12]2-, X = F – At, that are counterintuitive compared to the prevailing classical description and justify their classification into a new class of MCAs. In this new class of MCAs, comprising of a “Boron core” surrounded by a “Halogen shell”, the sign of the total charge in these two regions changes along the halogen series from F to At. With the aid of photoelectronmore » spectroscopy and electronic structure calculations we demonstrate that the behavior of these MCAs is largely determined by quantum effects rather than classical electrostatics. The second excess electron is always taken from the most positively charged region, viz. the “Boron core” for F – Br and the surrounding “Halogen shell” for I, At.« less

Pseudopotential for ab initio calculations of uranium compounds

NASA Astrophysics Data System (ADS)

Smirnov, G. S.; Pisarev, V. V.; Stegailov, V. V.

2018-01-01

The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker-Teter-Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.

Operation of a gated field emitter using an individual carbon nanofiber cathode

NASA Astrophysics Data System (ADS)

Guillorn, M. A.; Melechko, A. V.; Merkulov, V. I.; Ellis, E. D.; Britton, C. L.; Simpson, M. L.; Lowndes, D. H.; Baylor, L. R.

2001-11-01

We report on the operation of an integrated gated cathode device using a single vertically aligned carbon nanofiber as the field emission element. This device is capable of operation in a moderate vacuum for extended periods of time without experiencing a degradation of performance. Less than 1% of the total emitted current is collected by the gate electrode, indicating that the emitted electron beam is highly collimated. As a consequence, this device is ideal for applications that require well-focused electron emission from a microscale structure.

Automatic Atlas Based Electron Density and Structure Contouring for MRI-based Prostate Radiation Therapy on the Cloud

NASA Astrophysics Data System (ADS)

Dowling, J. A.; Burdett, N.; Greer, P. B.; Sun, J.; Parker, J.; Pichler, P.; Stanwell, P.; Chandra, S.; Rivest-Hénault, D.; Ghose, S.; Salvado, O.; Fripp, J.

2014-03-01

Our group have been developing methods for MRI-alone prostate cancer radiation therapy treatment planning. To assist with clinical validation of the workflow we are investigating a cloud platform solution for research purposes. Benefits of cloud computing can include increased scalability, performance and extensibility while reducing total cost of ownership. In this paper we demonstrate the generation of DICOM-RT directories containing an automatic average atlas based electron density image and fast pelvic organ contouring from whole pelvis MR scans.

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

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Geometrical, electronic, and magnetic properties of CunFe (n=1-12) clusters: A density functional study

NASA Astrophysics Data System (ADS)

Ling, Wang; Dong, Die; Shi-Jian, Wang; Zheng-Quan, Zhao

2015-01-01

The geometrical, electronic, and magnetic properties of small CunFe (n=1-12) clusters have been investigated by using density functional method B3LYP and LanL2DZ basis set. The structural search reveals that Fe atoms in low-energy CunFe isomers tend to occupy the position with the maximum coordination number. The ground state CunFe clusters possess planar structure for n=2-5 and three-dimensional (3D) structure for n=6-12. The electronic properties of CunFe clusters are analyzed through the averaged binding energy, the second-order energy difference and HOMO-LUMO energy gap. It is found that the magic numbers of stability are 1, 3, 7 and 9 for the ground state CunFe clusters. The energy gap of Fe-encapsulated cage clusters is smaller than that of other configurations. The Cu5Fe and Cu7Fe clusters have a very large energy gap (>2.4 eV). The vertical ionization potential (VIP), electron affinity (EA) and photoelectron spectra are also calculated and simulated theoretically for all the ground-state clusters. The magnetic moment analyses for the ground-state CunFe clusters show that Fe atom can enhance the magnetic moment of the host cluster and carries most of the total magnetic moment.

Alternative path to hearing: photonic sonogram hearing aid

NASA Astrophysics Data System (ADS)

Hara, Elmer H.

2002-05-01

For those with total hearing loss, there are no direct remedies except for electronic (i.e. cochlear) implants. They are invasive and do not always function in a satisfactory manner. Although sign language opens the window to a rich culture but communication with the hearing world is hindered. Lip reading can bridge that gap but communication is not without some stress. Inability to detect possible life threatening situations outside the visual field also affects the quality of life for those without the ability to hear. If the hearing process is viewed from the point of system engineering, there is a sound source and air is the transmission medium to the ear. The hearing structure of the ear converts mechanical vibrations to electrical signals that are then transmitted through nerve paths to the section of the brain where sound signals are processed. In most cases of total hearing loss, the hearing structure of the ear is non-functional. A cochlear implant bypasses this hearing structure. It electronically converts sounds from the air into their frequency components and feeds them into transmission nerve paths to the brain as electrical signals. This system-engineering point of view suggests that other pathways to the brain might be explored. The following section considers the visual pathway.

Ultrastructure of spermatozoa of tench Tinca tinca observed by means of scanning and transmission electron microscopy.

PubMed

Psenicka, M; Rodina, M; Nebesarova, J; Linhart, O

2006-09-15

Structure of tench (Tinca tinca L.) spermatozoa was investigated by means of scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Spermatozoa of 26.1+/-3.8 microm total length possessed typical primitive simple structure, called "aqua sperm", without acrosomal head structures. It was probably the smallest spermatozoon described among cyprinid fishes. Heads were mostly composed of dense and slightly granular material, which appeared to be fairly homogeneous except for the occasional appearance of vacuoles. The midpiece remained separated from the flagellum by the cytoplasmic channel; it was cylindric/cone-shaped, 0.86+/-0.27 microm in length and 1.17+/-0.24 microm in width at proximal part. The proximal centriole was located in the "implantation fossa". The distal centriole appeared almost tangential to the nucleus and it functioned as a basal body for the flagellum. It had an orientation of 140 degrees with respect to the distal centriole. The sperm flagellum with 25.45+/-2.47 microm of total length had no any fin. The diameter of the flagellum perpendicular to the plane of the doublet of central microtubules was 173.67+/-20.45 nm and horizontal plane of the central microtubules was 200.71+/-20.45 nm. Peripheral doublets and the central doublet of microtubules measured 23.39+/-3.18 and 35.88+/-4.44 nm in width, respectively. The diameter of a microtubule was only 9.14+/-2.97 nm. A vesicle was attached to the most basal region of the flagellum and located just under plasma membrane of the flagellum.

Feasibility study of electron transfer quantum well infrared photodetectors for spectral tuning in the long-wave infrared band

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

Jolley, Greg; Dehdashti Akhavan, Nima; Umana-Membreno, Gilberto

An electron transfer quantum well infrared photodetector (QWIP) consisting of repeating units of two coupled quantum wells (QWs) is capable of exhibiting a two color voltage dependent spectral response. However, significant electron transfer between the coupled QWs is required for spectral tuning, which may require the application of relatively high electric fields. Also, the band structure of coupled quantum wells is more complicated in comparison to a regular quantum well and, therefore, it is not always obvious if an electron transfer QWIP can be designed such that it meets specific performance characteristics. This paper presents a feasibility study of themore » electron transfer QWIP and its suitability for spectral tuning. Self consistent calculations have been performed of the bandstructure and the electric field that results from electron population within the quantum wells, from which the optical characteristics have been obtained. The band structure, spectral response, and the resonant final state energy locations have been compared with standard QWIPs. It is shown that spectral tuning in the long-wave infrared band can be achieved over a wide wavelength range of several microns while maintaining a relatively narrow spectral response FWHM. However, the total absorption strength is more limited in comparison to a standard QWIP, since the higher QW doping densities require much higher electric fields for electron transfer.« less

Atomic Structure of Au 329(SR) 84 Faradaurate Plasmonic Nanomolecules

DOE PAGES

Kumara, Chanaka; Zuo, Xiaobing; Ilavsky, Jan; ...

2015-04-03

To design novel nanomaterials, it is important to precisely control the composition, determine the atomic structure, and manipulate the structure to tune the materials property. Here we present a comprehensive characterization of the material whose composition is Au 329(SR) 84 precisely, therefore referred to as a nanomolecule. The size homogeneity was shown by electron microscopy, solution X-ray scattering, and mass spectrometry. We proposed its atomic structure to contain the Au 260 core using experiments and modeling of a total-scattering-based atomic-pair distribution functional analysis. HAADF-STEM images shows fcc-like 2.0 ± 0.1 nm diameter nanomolecules.

New crystal structures in hexagonal CuInS2 nanocrystals

NASA Astrophysics Data System (ADS)

Shen, Xiao; Hernández-Pagan, Emil A.; Zhou, Wu; Puzyrev, Yevgeniy S.; Idrobo, Juan C.; MacDonald, Janet E.; Pennycook, Stephen J.; Pantelides, Sokrates T.

2013-03-01

CuInS2 is one of the best candidate materials for solar energy harvesting. Its nanocrystals with a hexagonal lattice structure that is different from the bulk chalcopyrite phase have been synthesized by many groups. The structure of these CuInS2 nanocrystals has been previously identified as the wurtzite structure in which the copper and indium atoms randomly occupy the cation sites. Using first-principles total energy and electronic structure calculations based on density functional theory, UV-vis absorption spectroscopy, X-ray diffraction, and atomic resolution Z-contrast images obtained in an aberration-corrected scanning transmission electron microscope, we show that CuInS2 nanocrystals do not form random wurtzite structure. Instead, the CuInS2 nanocrystals consist of several wurtzite- related crystal structures with ordered cation sublattices, some of which are reported for the first time here. This work is supported by the NSF TN-SCORE (JEM), by NSF (WZ), by ORNL's Shared Research Equipment User Program (JCI) sponsored by DOE BES, by DOE BES Materials Sciences and Engineering Division (SJP, STP), and used resources of the National Energy Research Scientific Computing Center, supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231.

Local structural aspects of metal-metal transition in IrTe2 from x-ray PDF

NASA Astrophysics Data System (ADS)

Yu, Runze; Abeykoon, Milinda; Zhou, Haidong; Yin, Weiguo; Bozin, Emil S.

Evolution of local atomic structure across the metal-metal transition in IrTe2 is explored by pair distribution function (PDF) analysis of x-ray total scattering data over 80 K

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

NASA Astrophysics Data System (ADS)

Tanış, Emine; Babur Sas, Emine; Kurban, Mustafa; Kurt, Mustafa

2018-02-01

The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. 1H, 13C NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A2 form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra.

First-principles study of the structural, electronic and thermal properties of CaLiF3

NASA Astrophysics Data System (ADS)

Chouit, N.; Amara Korba, S.; Slimani, M.; Meradji, H.; Ghemid, S.; Khenata, R.

2013-09-01

Density functional theory calculations have been performed to study the structural, electronic and optical properties of CaLiF3 cubic fluoroperovskite. Our calculations were carried out by means of the full-potential linearized augmented plane-wave method. The exchange-correlation potential is treated by the local density approximation and the generalized gradient approximation (GGA) (Perdew, Burke and Ernzerhof). Moreover, the alternative form of GGA proposed by Engel and Vosko is also used for band structure calculations. The calculated total energy versus volume allows us to obtain structural properties such as the lattice constant (a0), bulk modulus (B0) and pressure derivative of the bulk modulus (B'0 ). Band structure, density of states and band gap pressure coefficients are also given. Our calculations show that CaLiF3 has an indirect band gap (R-Γ). Following the quasi-harmonic Debye model, in which the phononic effects are considered, the temperature and pressure effects on the lattice constant, bulk modulus, thermal expansion coefficient, Debye temperature and heat capacities are calculated.

Local atomic structure inheritance in Ag{sub 50}Sn{sub 50} melt

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

Bai, Yanwen; Bian, Xiufang, E-mail: xfbian@sdu.edu.cn; Qin, Jingyu

2014-01-28

Local structure inheritance signatures were observed during the alloying process of the Ag{sub 50}Sn{sub 50} melt, using high-temperature X-ray diffraction and ab initio molecular dynamics simulations. The coordination number N{sub m} around Ag atom is similar in the alloy and in pure Ag melts (N{sub m} ∼ 10), while, during the alloying process, the local structure around Sn atoms rearranges. Sn-Sn covalent bonds were substituted by Ag-Sn chemical bonds, and the total coordination number around Sn increases by about 70% as compared with those in the pure Sn melt. Changes in the electronic structure of the alloy have been studied by Agmore » and Sn K-edge X-ray absorption spectroscopy, as well as by calculations of the partial density of states. We propose that a leading mechanism for local structure inheritance in Ag{sub 50}Sn{sub 50} is due to s-p dehybridization of Sn and to the interplay between Sn-s and Ag-d electrons.« less

Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2

NASA Astrophysics Data System (ADS)

Filsinger, Kai A.; Schnelle, Walter; Adler, Peter; Fecher, Gerhard H.; Reehuis, Manfred; Hoser, Andreas; Hoffmann, Jens-Uwe; Werner, Peter; Greenblatt, Martha; Felser, Claudia

2017-05-01

Recent theoretical studies suggest that superconductivity may be found in doped chromium pnictides with crystal structures similar to their iron counterparts. Here, we report a comprehensive study on the magnetic arsenides BaCr2As2 and BaCrFeAs2 (space group I 4 /m m m ), which are possible mother compounds with d4 and d5 electron configurations, respectively. DFT-based calculations of the electronic structure evidence metallic antiferromagnetic ground states for both compounds. By powder neutron diffraction, we confirm for BaCr2As2 a robust ordering in the antiferromagnetic G -type structure at TN=580 K with μCr=1.9 μB . Anomalies in the lattice parameters point to magnetostructural coupling effects. In BaCrFeAs2, the Cr and Fe atoms randomly occupy the transition-metal site and G -type order is found below 265 K with μCr /Fe=1.1 μB . 57Fe Mössbauer spectroscopy demonstrates that only a small ordered moment is associated with the Fe atoms, in agreement with electronic structure calculations leading to μFe˜0 . The temperature dependence of the hyperfine field does not follow that of the total moments. Both compounds are metallic but show large enhancements of the linear specific heat. Electrical transport in BaCrFeAs2 is dominated by the atomic disorder and the partial magnetic disorder of Fe. Our results indicate that Néel-type order is unfavorable for Fe moments and thus it is destabilized with increasing Fe content.

Ab initio investigation of the structural and electronic properties of the MgFBrxCl1-x quaternary alloy

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Alidoosti, Mohammad

2014-11-01

In the present work, we have performed first principles calculations to study the structural and electronic properties of the MgFBrxCl1-x quaternary alloys using the pseudo-potential plane wave approach within the framework of density functional theory. By using the optimized initial parameters, we have obtained the physical quantities such as equilibrium lattice constants a and c, cohesive energy and band gap and then fitted the results by a quadratic expression for all x compositions. The results of bulk modulus exhibit nearly linear concentration dependence (LCD) but other quantities show nonlinear dependence. Finally, we have calculated the total and angular momentum decomposed (partial) density of states and determined the contributions of different orbitals of each atoms.

Structural, elastic and electronic properties of transition metal carbides ZnC, NbC and their ternary alloys ZnxNb1-xC

NASA Astrophysics Data System (ADS)

Zidi, Y.; Méçabih, S.; Abbar, B.; Amari, S.

2018-02-01

We have investigated the structural, electronic and elastic properties of transition-metal carbides ZnxNb1-xC alloys in the range of 0 ≤ x ≤ 1 using the density functional theory (DFT). The full potential linearized augmented plane wave (FP-LAPW) method within a framework of the generalized gradient approximation (GGA) and GGA + U (where U is the Hubbard correlation terms) approach is used to perform the calculations presented here. The lattice parameters, the bulk modulus, its pressure derivative and the elastic constants were determined. We have obtained Young's modulus, shear modulus, Poisson's ratio, anisotropy factor by the aid of the calculated elastic constants. We discuss the total and partial densities of states and charge densities.

Magnetic edge states in Aharonov-Bohm graphene quantum rings

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

Farghadan, R., E-mail: rfarghadan@kashanu.ac.ir; Heidari Semiromi, E.; Saffarzadeh, A.

2013-12-07

The effect of electron-electron interaction on the electronic structure of Aharonov-Bohm (AB) graphene quantum rings (GQRs) is explored theoretically using the single-band tight-binding Hamiltonian and the mean-field Hubbard model. The electronic states and magnetic properties of hexagonal, triangular, and circular GQRs with different sizes and zigzag edge terminations are studied. The results show that, although the AB oscillations in the all types of nanoring are affected by the interaction, the spin splitting in the AB oscillations strongly depends on the geometry and the size of graphene nanorings. We found that the total spin of hexagonal and circular rings is zeromore » and therefore, no spin splitting can be observed in the AB oscillations. However, the non-zero magnetization of the triangular rings breaks the degeneracy between spin-up and spin-down electrons, which produces spin-polarized AB oscillations.« less

Electron and proton absorption calculations for a graphite/epoxy composite model. [large space structures

NASA Technical Reports Server (NTRS)

Long, E. R., Jr.

1979-01-01

The Bethe-Bloch stopping power relations for inelastic collisions were used to determine the absorption of electron and proton energy in cured neat epoxy resin and the absorption of electron energy in a graphite/epoxy composite. Absorption of electron energy due to bremsstrahlung was determined. Electron energies from 0.2 to 4.0 MeV and proton energies from 0.3 to 1.75 MeV were used. Monoenergetic electron energy absorption profiles for models of pure graphite, cured neat epoxy resin, and graphite/epoxy composites are reported. A relation is determined for depth of uniform energy absorption in a composite as a function of fiber volume fraction and initial electron energy. Monoenergetic proton energy absorption profiles are reported for the neat resin model. A relation for total proton penetration in the epoxy resin as a function of initial proton energy is determined. Electron energy absorption in the composite due to bremsstrahlung is reported. Electron and proton energy absorption profiles in cured neat epoxy resin are reported for environments approximating geosynchronous earth orbit.

Real-space finite-difference approach for multi-body systems: path-integral renormalization group method and direct energy minimization method.

PubMed

Sasaki, Akira; Kojo, Masashi; Hirose, Kikuji; Goto, Hidekazu

2011-11-02

The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.

X-ray absorption spectroscopy and photoluminescence study of rare earth ions doped strontium sulphide phosphors

NASA Astrophysics Data System (ADS)

Vij, Ankush; Gautam, Sanjeev; Kumar, Vinay; Brajpuriya, R.; Kumar, Ravi; Singh, Nafa; Chae, Keun Hwa

2013-01-01

We present here the electronic structure and photoluminescence properties of Sm (0.1-1.0 mol%) doped SrS phosphors. The doping in SrS was probed by near-edge X-ray absorption fine structure (NEXAFS) at M5,4-edges of Sm in total electron yield mode. The simulated absorption edges using atomic multiplet calculations were correlated with experimental results, which clearly reveal the presence of trivalent state of Sm in SrS matrix. However, for Sm (1 mol%), very minor traces of Sm2+ were also observed, which have been explained by comparing the NEXAFS spectra in total electron and florescence yield mode. The PL emission of SrS:Sm comprises of three sharp bands at 567, 602 and 650 nm owing to the well-known intra 4f transitions from 4G5/2 to 6HJ (J = 5/2, 7/2, 9/2) levels of Sm3+ ions in SrS host. The effect of Ce co-doping on SrS:Sm phosphors was also investigated, which exhibits characteristic PL emission of independent ions at their respective excitation wavelengths. However, at an excitation wavelength of 393 nm, SrS:Ce,Sm exhibits the simultaneous characteristic PL emission of both ions spanning into blue-green-red region. The CIE chromaticity coordinates also clearly show the influence of excitation wavelengths on the emission colour of SrS:Ce,Sm.

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

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

Hansen, Christopher S., E-mail: csh297@uowmail.edu.au; Trevitt, Adam J., E-mail: adamt@uow.edu.au; Blanksby, Stephen J.

2015-01-07

The S{sub 1}←S{sub 0} electronic transition of the N-pyridinium ion (C{sub 5}H{sub 5}NH{sup +}) is investigated using ultraviolet photodissociation (PD) spectroscopy of the bare ion and also the N{sub 2}-tagged complex. Gas-phase N-pyridinium ions photodissociate by the loss of molecular hydrogen (H{sub 2}) in the photon energy range 37 000–45 000 cm{sup −1} with structurally diagnostic ion-molecule reactions identifying the 2-pyridinylium ion as the exclusive co-product. The photodissociation action spectra reveal vibronic details that, with the aid of electronic structure calculations, support the proposal that dissociation occurs through an intramolecular rearrangement on the ground electronic state following internal conversion. Quantum chemical calculationsmore » are used to analyze the measured spectra. Most of the vibronic features are attributed to progressions of totally symmetric ring deformation modes and out-of-plane modes active in the isomerization of the planar excited state towards the non-planar excited state global minimum.« less

Testing of multigap Resistive Plate Chambers for Electron Ion Collider Detector Development

NASA Astrophysics Data System (ADS)

Hamilton, Hannah; Phenix Collaboration

2015-10-01

Despite decades of research on the subject, some details of the spin structure of the nucleon continues to be unknown. To improve our knowledge of the nucleon spin structure, the construction of a new collider is needed. This is one of the primary goals of the proposed Electron Ion Collider (EIC). Planned EIC spectrometers will require good particle identification. This can be provided by time of flight (TOF) detectors with excellent timing resolutions of 10 ps. A potential TOF detector that could meet this requirement is a glass multigap resistive plate chamber (mRPC). These mRPCs can provide excellent timing resolution at a low cost. The current glass mRPC prototypes have a total of twenty 0.1 mm thick gas gaps. In order to test the feasibility of this design, a cosmic test stand was assembled. This stand used the coincidence of scintillators as a trigger, and contains fast electronics. The construction, the method of testing, and the test results of the mRPCs will be presented.

Electronic structure and thermoelectric transport properties of the golden Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} under pressure

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

Xu, Bin, E-mail: hnsqxubin@163.com; Gao, Changzheng; Zhang, Jing

2016-05-15

A lot of physical properties of Th{sub 2}S{sub 3}-type Ti{sub 2}O{sub 3} have investigated experimentally, hence, we calculated electronic structure and thermoelectric transport properties by the first-principles calculation under pressure. The increase of the band gaps is very fast from 30 GPa to 35 GPa, which is mainly because of the rapid change of the lattice constants. The total density of states becomes smaller with increasing pressure, which shows that Seebeck coefficient gradually decreases. Two main peaks of Seebeck coefficients always decrease and shift to the high doping area with increasing temperature under pressure. The electrical conductivities always decrease withmore » increasing temperature under pressure. The electrical conductivity can be improved by increasing pressure. Electronic thermal conductivity increases with increasing pressure. It is noted that the thermoelectric properties is reduced with increasing temperature.« less

A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole.

PubMed

Arjunan, V; Raj, Arushma; Anitha, R; Mohan, S

2014-05-05

Optimised geometrical structural parameters, harmonic vibrational frequencies, natural bonding orbital analysis and frontier molecular orbitals are determined by B3LYP and B3PW91 methods. The exact geometry of 5-chloro-1-methyl-4-nitroimidazole is determined through conformational analysis. The experimentally observed infrared and Raman bands have been assigned and analysed. The (13)C and (1)H NMR chemical shifts of the compound are investigated. The total electron density and molecular electrostatic potentials are determined. The electrostatic potential (electron+nuclei) distribution, molecular shape, size and dipole moments of the molecule have been displayed. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured. The possible electronic transitions of the molecule are studied by TD-DFT method along with the UV-Visible spectrum. The structure-activity relationship of the compound is also investigated by conceptual DFT methods. Copyright © 2014 Elsevier B.V. All rights reserved.

First-principles calculations of the structural, electronic, optical and thermal properties of the BNxAs1-x alloys

NASA Astrophysics Data System (ADS)

Hamioud, L.; Boumaza, A.; Touam, S.; Meradji, H.; Ghemid, S.; El Haj Hassan, F.; Khenata, R.; Omran, S. Bin

2016-06-01

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BNxAs1-x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu-Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu-Cohen generalised gradient approximation and the modified Becke-Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard's law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

DOE PAGES

Zhao, Xin; Liu, Jun; Yao, Yong-Xin; ...

2018-01-23

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen

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

Zhao, Xin; Liu, Jun; Yao, Yong-Xin

Developing accurate and computationally efficient methods to calculate the electronic structure and total energy of correlated-electron materials has been a very challenging task in condensed matter physics and materials science. Recently, we have developed a correlation matrix renormalization (CMR) method which does not assume any empirical Coulomb interaction U parameters and does not have double counting problems in the ground-state total energy calculation. The CMR method has been demonstrated to be accurate in describing both the bonding and bond breaking behaviors of molecules. In this study, we extend the CMR method to the treatment of electron correlations in periodic solidmore » systems. By using a linear hydrogen chain as a benchmark system, we show that the results from the CMR method compare very well with those obtained recently by accurate quantum Monte Carlo (QMC) calculations. We also study the equation of states of three-dimensional crystalline phases of atomic hydrogen. We show that the results from the CMR method agree much better with the available QMC data in comparison with those from density functional theory and Hartree-Fock calculations.« less

Ultrafast electron crystallography: Transient structures of molecules, surfaces, and phase transitions

PubMed Central

Ruan, Chong-Yu; Vigliotti, Franco; Lobastov, Vladimir A.; Chen, Songye; Zewail, Ahmed H.

2004-01-01

The static structure of macromolecular assemblies can be mapped out with atomic-scale resolution by using electron diffraction and microscopy of crystals. For transient nonequilibrium structures, which are critical to the understanding of dynamics and mechanisms, both spatial and temporal resolutions are required; the shortest scales of length (0.1–1 nm) and time (10–13 to 10–12 s) represent the quantum limit, the nonstatistical regime of rates. Here, we report the development of ultrafast electron crystallography for direct determination of structures with submonolayer sensitivity. In these experiments, we use crystalline silicon as a template for different adsorbates: hydrogen, chlorine, and trifluoroiodomethane. We observe the coherent restructuring of the surface layers with subangstrom displacement of atoms after the ultrafast heat impulse. This nonequilibrium dynamics, which is monitored in steps of 2 ps (total change ≤10 ps), contrasts that of the nanometer substrate. The effect of adsorbates and the phase transition at higher fluences were also studied through the evolution of streaks of interferences, Bragg spots (and their rocking curves), and rings in the diffraction patterns. We compare these results with kinematical theory and those of x-ray diffraction developed to study bulk behaviors. The sensitivity achieved here, with the 6 orders of magnitude larger cross section than x-ray diffraction, and with the capabilities of combined spatial (≈0.01 Å) and temporal (300–600 fs) resolutions, promise diverse applications for this ultrafast electron crystallography tabletop methodology. PMID:14745037

Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen

NASA Astrophysics Data System (ADS)

Nieman, Reed; Das, Anita; Aquino, Adélia J. A.; Amorim, Rodrigo G.; Machado, Francisco B. C.; Lischka, Hans

2017-01-01

Graphene is regarded as one of the most promising materials for nanoelectronics applications. Defects play an important role in modulating its electronic properties and also enhance its chemical reactivity. In this work the reactivity of single vacancies (SV) and double vacancies (DV) in reaction with a hydrogen atom Hr is studied. Because of the complicated open shell electronic structures of these defects due to dangling bonds, multireference configuration interaction (MRCI) methods are being used in combination with a previously developed defect model based on pyrene. Comparison of the stability of products derived from Csbnd Hr bond formation with different carbon atoms of the different polyaromatic hydrocarbons is made. In the single vacancy case the most stable structure is the one where the incoming hydrogen is bound to the carbon atom carrying the dangling bond. However, stable Csbnd Hr bonded structures are also observed in the five-membered ring of the single vacancy. In the double vacancy, most stable bonding of the reactant Hr atom is found in the five-membered rings. In total, Csbnd Hr bonds, corresponding to local energy minimum structures, are formed with all carbon atoms in the different defect systems and the pyrene itself. Reaction profiles for the four lowest electronic states show in the case of a single vacancy a complex picture of curve crossings and avoided crossings which will give rise to a complex nonadiabatic reaction dynamics involving several electronic states.

Electronic structure of LiCoO2 thin films: A combined photoemission spectroscopy and density functional theory study

NASA Astrophysics Data System (ADS)

Ensling, David; Thissen, Andreas; Laubach, Stefan; Schmidt, Peter C.; Jaegermann, Wolfram

2010-11-01

The electronic properties of LiCoO2 have been studied by theoretical band-structure calculations (using density functional theory) and experimental methods (photoemission). Synchrotron-induced photoelectron spectroscopy, resonant photoemission spectroscopy (ResPES), and soft x-ray absorption (XAS) have been applied to investigate the electronic structure of both occupied and unoccupied states. High-quality PES spectra were obtained from stoichiometric and highly crystalline LiCoO2 thin films deposited “in situ” by rf magnetron sputtering. An experimental approach of separating oxygen- and cobalt-derived (final) states by ResPES in the valence-band region is presented. The procedure takes advantage of an antiresonant behavior of cobalt-derived states at the 3p-3d excitation threshold. Information about the unoccupied density of states has been obtained by OK XAS. The structure of the CoL absorption edge is compared to semiempirical charge-transfer multiplet calculations. The experimental results are furthermore compared with band-structure calculations considering three different exchange potentials [generalized gradient approximation (GGA), using a nonlocal Hubbard U (GGA+U) and using a hybrid functional (Becke, three-parameter, Lee-Yang-Parr [B3LYP])]. For these different approaches total density of states and partial valence-band density of states have been investigated. The best qualitative agreement with experimental results has been obtained by using a GGA+U functional with U=2.9eV .

Conserved neural circuit structure across Drosophila larval development revealed by comparative connectomics.

PubMed

Gerhard, Stephan; Andrade, Ingrid; Fetter, Richard D; Cardona, Albert; Schneider-Mizell, Casey M

2017-10-23

During postembryonic development, the nervous system must adapt to a growing body. How changes in neuronal structure and connectivity contribute to the maintenance of appropriate circuit function remains unclear. Previously , we measured the cellular neuroanatomy underlying synaptic connectivity in Drosophila (Schneider-Mizell et al., 2016). Here, we examined how neuronal morphology and connectivity change between first instar and third instar larval stages using serial section electron microscopy. We reconstructed nociceptive circuits in a larva of each stage and found consistent topographically arranged connectivity between identified neurons. Five-fold increases in each size, number of terminal dendritic branches, and total number of synaptic inputs were accompanied by cell type-specific connectivity changes that preserved the fraction of total synaptic input associated with each pre-synaptic partner. We propose that precise patterns of structural growth act to conserve the computational function of a circuit, for example determining the location of a dangerous stimulus.

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

PubMed

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

2011-08-28

Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and charge transfer between fragments is not allowed. The description of charge transfer is made possible by treating each fragment as an open system with respect to the number of electrons. To achieve this, we applied Mermin's finite temperature method to the X-Pol wave function. In the application of this method to X-Pol, the fragments are open systems that partially equilibrate their number of electrons through a quasithermodynamics electron reservoir. The number of electrons in a given fragment can take a fractional value, and the electrons of each fragment obey the Fermi-Dirac distribution. The equilibrium state for the electrons is determined by electronegativity equalization with conservation of the total number of electrons. The amount of charge transfer is controlled by re-interpreting the temperature parameter in the Fermi-Dirac distribution function as a coupling strength parameter. We determined this coupling parameter so as to reproduce the charge transfer energy obtained by block localized energy decomposition analysis. We apply the new method to ten systems, and we show that it can yield reasonable approximations to potential energy profiles, to charge transfer stabilization energies, and to the direction and amount of charge transferred. © 2011 American Institute of Physics

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

PubMed Central

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

2011-01-01

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

Synthesis and characterization of high-surface-area millimeter-sized silica beads with hierarchical multi-modal pore structure by the addition of agar

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

Han, Yosep; Choi, Junhyun; Tong, Meiping, E-mail: tongmeiping@iee.pku.edu.cn

2014-04-01

Millimeter-sized spherical silica foams (SSFs) with hierarchical multi-modal pore structure featuring high specific surface area and ordered mesoporous frameworks were successfully prepared using aqueous agar addition, foaming and drop-in-oil processes. The pore-related properties of the prepared spherical silica (SSs) and SSFs were systematically characterized by field emission-scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), small-angle X-ray diffraction (SAXRD), Hg intrusion porosimetry, and N{sub 2} adsorption–desorption isotherm measurements. Improvements in the BET surface area and total pore volume were observed at 504 m{sup 2} g{sup −1} and 5.45 cm{sup 3} g{sup −1}, respectively, after an agar addition and foaming process. Despitemore » the increase in the BET surface area, the mesopore wall thickness and the pore size of the mesopores generated from the block copolymer with agar addition were unchanged based on the SAXRD, TEM, and BJH methods. The SSFs prepared in the present study were confirmed to have improved BET surface area and micropore volume through the agar loading, and to exhibit interconnected 3-dimensional network macropore structure leading to the enhancement of total porosity and BET surface area via the foaming process. - Highlights: • Millimeter-sized spherical silica foams (SSFs) are successfully prepared. • SSFs exhibit high BET surface area and ordered hierarchical pore structure. • Agar addition improves BET surface area and micropore volume of SSFs. • Foaming process generates interconnected 3-D network macropore structure of SSFs.« less

Analogies between Vanadoborates and Planar Aromatic Hydrocarbons: A High-Spin Analogue of Aromaticity.

PubMed

King, R Bruce

2017-12-23

The vanadium-vanadium interactions in the polygonal aggregates of d¹ vanadium(IV) atoms, with a total of 4 k + 2 vanadium electrons ( k an integer) imbedded in an electronically inactive borate matrix in certain vanadoborate structures are analogous to the ring carbon-carbon interactions in diamagnetic planar cyclic hydrocarbons. They thus represent a high-spin analogue of aromaticity. Thus, the vanadoborate anion [V₆B 20 O 50 H₈] 8- with six V(IV) electrons (i.e., 4 k + 2 for k = 1) contains a macrohexagon of d¹ V(IV) atoms with four unpaired electrons. This high-spin system is related to the low-spin aromaticity in the diamagnetic benzene having six π electrons. Similarly, the vanadoborate anion [V 10 B 28 O 74 H₈] 16- with ten V(IV) electrons (i.e., 4 k + 2 for k = 2) contains a macrodecagon of d¹ V(IV) atoms with eight unpaired electrons. Again, this high-spin system is related to the aromaticity in the diamagnetic 1,6-methanol[10]annulene, having ten π electrons.

Compositional and functional features of humic acid-like fractions from vermicomposting of sewage sludge and cow dung.

PubMed

Li, Xiaowei; Xing, Meiyan; Yang, Jian; Huang, Zhidong

2011-01-30

The chemical changes occurring in five different substrates of sewage sludge spiked with different proportions of cow dung after vermicomposting with Eisenia foetida for 90 days were investigated. Their humic acid-like (HAL) fractions were isolated to determine the elemental and functional composition, and structural and functional characteristics using ultraviolet/visible, Fourier transform infrared (FT-IR) and fluorescence spectroscopies and scanning electron microscopy. After vermicomposting, the total organic C and C/N ratio decreased, and the total extractable C and humic acid (HA) C increased in all substrates. In the HAL fractions, the C and H contents, C/N and C/O and aliphatic structures, proteinaceous components and carbohydrates decreased, while the O and N and acidic functional group contents and C/H ratio, aromaticity and polycondensation structures increased. Further, the results suggest that the addition of cow dung to sewage sludge could improve the quality of organic matter humification of the substrates. The structures of HAL fractions in vermicomposts resembled those typical of soil HA, especially the vermicompost of cow dung alone. Scanning electron microscopy showed the microstructure of HAL fraction in final product became close-grained and lumpy. Overall results indicate that vermicomposting was an efficient technology for promoting organic matter (OM) humification in sewage sludge and cow dung alone, as well as in mixtures of both materials, improving their quality and environmental safety as a soil OM resource for utilization as soil amendments. Copyright © 2010 Elsevier B.V. All rights reserved.

A first principles study of the electronic structure, elastic and thermal properties of UB2

NASA Astrophysics Data System (ADS)

Jossou, Ericmoore; Malakkal, Linu; Szpunar, Barbara; Oladimeji, Dotun; Szpunar, Jerzy A.

2017-07-01

Uranium diboride (UB2) has been widely deployed for refractory use and is a proposed material for Accident Tolerant Fuel (ATF) due to its high thermal conductivity. However, the applicability of UB2 towards high temperature usage in a nuclear reactor requires the need to investigate the thermomechanical properties, and recent studies have failed in highlighting applicable properties. In this work, we present an in-depth theoretical outlook of the structural and thermophysical properties of UB2, including but not limited to elastic, electronic and thermal transport properties. These calculations were performed within the framework of Density Functional Theory (DFT) + U approach, using Quantum ESPRESSO (QE) code considering the addition of Coulomb correlations on the uranium atom. The phonon spectra and elastic constant analysis show the dynamic and mechanical stability of UB2 structure respectively. The electronic structure of UB2 was investigated using full potential linear augmented plane waves plus local orbitals method (FP-LAPW+lo) as implemented in WIEN2k code. The absence of a band gap in the total and partial density of states confirms the metallic nature while the valence electron density plot reveals the presence of covalent bond between adjacent B-B atoms. We predicted the lattice thermal conductivity (kL) by solving Boltzmann Transport Equation (BTE) using ShengBTE. The second order harmonic and third-order anharmonic interatomic force constants required as input to ShengBTE was calculated using the Density-functional perturbation theory (DFPT). However, we predicted the electronic thermal conductivity (kel) using Wiedemann-Franz law as implemented in Boltztrap code. We also show that the sound velocity along 'a' and 'c' axes exhibit high anisotropy, which accounts for the anisotropic thermal conductivity of UB2.

Modeling of reduced secondary electron emission yield from a foam or fuzz surface

DOE PAGES

Swanson, Charles; Kaganovich, Igor D.

2018-01-10

Complex structures on a material surface can significantly reduce the total secondary electron emission yield from that surface. A foam or fuzz is a solid surface above which is placed a layer of isotropically aligned whiskers. Primary electrons that penetrate into this layer produce secondary electrons that become trapped and do not escape into the bulk plasma. In this manner the secondary electron yield (SEY) may be reduced. We developed an analytic model and conducted numerical simulations of secondary electron emission from a foam to determine the extent of SEY reduction. We find that the relevant condition for SEY minimization ismore » $$\\bar{u}$$≡AD/2>>1 while D <<1, where D is the volume fill fraction and A is the aspect ratio of the whisker layer, the ratio of the thickness of the layer to the radius of the fibers. As a result, we find that foam cannot reduce the SEY from a surface to less than 0.3 of its flat value.« less

Modeling of reduced secondary electron emission yield from a foam or fuzz surface

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

Swanson, Charles; Kaganovich, Igor D.

Complex structures on a material surface can significantly reduce the total secondary electron emission yield from that surface. A foam or fuzz is a solid surface above which is placed a layer of isotropically aligned whiskers. Primary electrons that penetrate into this layer produce secondary electrons that become trapped and do not escape into the bulk plasma. In this manner the secondary electron yield (SEY) may be reduced. We developed an analytic model and conducted numerical simulations of secondary electron emission from a foam to determine the extent of SEY reduction. We find that the relevant condition for SEY minimization ismore » $$\\bar{u}$$≡AD/2>>1 while D <<1, where D is the volume fill fraction and A is the aspect ratio of the whisker layer, the ratio of the thickness of the layer to the radius of the fibers. As a result, we find that foam cannot reduce the SEY from a surface to less than 0.3 of its flat value.« less

An Initial Investigation of Ionospheric Gradients for Detection of Ionospheric Disturbances over Turkey

NASA Astrophysics Data System (ADS)

Koroglu, Meltem; Arikan, Feza; Koroglu, Ozan

2015-04-01

Ionosphere is an ionized layer of earth's atmosphere which affect the propagation of radio signals due to highly varying electron density structure. Total Electron Content (TEC) and Slant Total Electron Content (STEC) are convenient measures of total electron density along a ray path. STEC model is given by the line integral of the electron density between the receiver and GPS satellite. TEC and STEC can be estimated by observing the difference between the two GPS signal time delays that have different frequencies L1 (1575 MHz) and L2 (1227 MHz). During extreme ionospheric storms ionospheric gradients becomes larger than those of quiet days since time delays of the radio signals becomes anomalous. Ionosphere gradients can be modeled as a linear semi-infinite wave front with constant propagation speed. One way of computing the ionospheric gradients is to compare the STEC values estimated between two neighbouring GPS stations. In this so-called station-pair method, ionospheric gradients are defined by dividing the difference of the time delays of two receivers, that see the same satellite at the same time period. In this study, ionospheric gradients over Turkey are computed using the Turkish National Permanent GPS Network (TNPGN-Active) between May 2009 and September 2012. The GPS receivers are paired in east-west and north-south directions with distances less than 150 km. GPS-STEC for each station are calculated using IONOLAB-TEC and IONOLAB-BIAS softwares (www.ionolab.org). Ionospheric delays are calculated for each paired station for both L1 and L2 frequencies and for each satellite in view with 30 s time resolution. During the investigation period, different types of geomagnetic storms, Travelling Ionospheric Disturbances (TID), Sudden Ionospheric Disturbances (SID) and various earthquakes with magnitudes between 3 to 7.4 have occured. Significant variations in the structure of station-pair gradients have been observed depending on location of station-pairs, the path of the satellites, strength of the geomagnetic storms and type, depth and magnitude of the earthquakes. For a typical geomagnetic storm the gradients can get as high as 30 mm/km. For the earthquakes, both the magnitude and the structure of the ionospheric delay gradients exhibit strong variability. This study forms a basis for a comprehensive understanding of ionospheric variability for midlatitude GBAS and SBAS systems. This study is supported by a joint grant of TUBITAK 112E568 and RFBR 13-02-91370-CT_a.

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

Sorokina, Veronika, E-mail: ansonika@mail.ru; Nikiforov, Konstantin, E-mail: knikiforov@cc.spbu.ru

Studying emission characteristics of nanotubes is extremely important for development of electronics. Compared to other electron sources nanotube-based field emitters allow obtaining significant emission currents at relatively low values of the applied field. It is possible due to their unique structure. This article is devoted to theoretical investigation how external electric field effects several samples of open single-wall nanotubes from carbon and silicon carbide. Total energies, dipole moments and band gaps for five types of nanotubes were calculated from the first principles. The numerical experiment results indicate the adequacy of modeling. It was concluded that considered configurations of achiral carbonmore » nanotubes should be semiconductors.« less

Selectivity of peptide bond dissociation on excitation of a core electron: Effects of a phenyl group

NASA Astrophysics Data System (ADS)

Tsai, Cheng-Cheng; Chen, Jien-Lian; Hu, Wei-Ping; Lin, Yi-Shiue; Lin, Huei-Ru; Lee, Tsai-Yun; Lee, Yuan T.; Ni, Chi-Kung; Liu, Chen-Lin

2016-09-01

The selective dissociation of a peptide bond upon excitation of a core electron in acetanilide and N-benzylacetamide was investigated. The total-ion-yield near-edge X-ray absorption fine structure spectra were recorded and compared with the predictions from time-dependent density functional theory. The branching ratios for the dissociation of a peptide bond are observed as 16-34% which is quite significant. This study explores the core-excitation, the X-ray photodissociation pathways, and the theoretical explanation of the NEXAFS spectra of organic molecules containing both a peptide bond and a phenyl group.

Copper fine-structure K-shell electron impact ionization cross sections for fast-electron diagnostic in laser-solid experiments

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

Palmeri, P., E-mail: patrick.palmeri@umons.ac.be; Quinet, P., E-mail: pascal.quinet@umons.ac.be; IPNAS, Université de Liège, B-4000 Liège

2015-03-15

The K-shell electron impact ionization (EII) cross section, along with the K-shell fluorescence yield, is one of the key atomic parameters for fast-electron diagnostic in laser-solid experiments through the K-shell emission cross section. In addition, copper is a material that has been often used in those experiments because it has a maximum total K-shell emission yield. Furthermore, in a campaign dedicated to the modeling of the K lines of astrophysical interest (Palmeri et al., 2012), the K-shell fluorescence yields for the K-vacancy fine-structure atomic levels of all the copper isonuclear ions have been calculated. In this study, the K-shell EII crossmore » sections connecting the ground and the metastable levels of the parent copper ions to the daughter ions K-vacancy levels considered in Palmeri et al. (2012) have been determined. The relativistic distorted-wave (DW) approximation implemented in the FAC atomic code has been used for the incident electron kinetic energies up to 10 times the K-shell threshold energies. Moreover, the resulting DW cross sections have been extrapolated at higher energies using the asymptotic form proposed by Davies et al. (2013)« less

Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

NASA Astrophysics Data System (ADS)

Jeschke, Harald O.; Shen, Juan; Valentí, Roser

2015-02-01

Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.

Advanced risk assessment of the effects of graphite fibers on electronic and electric equipment

NASA Technical Reports Server (NTRS)

Pocinki, L.; Cornell, M.; Kaplan, L.

1980-01-01

An assessment of the risk associated with accidents involving aircraft with carbon fiber composite structural components is examined. The individual fiber segments cause electrical and electronic equipment to fail under certain operating conditions. A Monte Carlo simulation model was used to computer the risk. Aircraft accidents with fire, release of carbon fiber material, entrainment of carbon fibers in a smoke plume transport of fibers downwind, transfer of some fibers/into the the interior of buildings, failures of electrical and electronic equipment, and economic impact of failures are discussed. Risk profiles were prepared for individual airports and the Nation. The vulnerability of electrical transmission equipment to carbon fiber incursion and aircraft accident total costs is investigated.

Electronic and optical properties of nanocrystalline WO3 thin films studied by optical spectroscopy and density functional calculations

NASA Astrophysics Data System (ADS)

Johansson, Malin B.; Baldissera, Gustavo; Valyukh, Iryna; Persson, Clas; Arwin, Hans; Niklasson, Gunnar A.; Österlund, Lars

2013-05-01

The optical and electronic properties of nanocrystalline WO3 thin films prepared by reactive dc magnetron sputtering at different total pressures (Ptot) were studied by optical spectroscopy and density functional theory (DFT) calculations. Monoclinic films prepared at low Ptot show absorption in the near infrared due to polarons, which is attributed to a strained film structure. Analysis of the optical data yields band-gap energies Eg ≈ 3.1 eV, which increase with increasing Ptot by 0.1 eV, and correlate with the structural modifications of the films. The electronic structures of triclinic δ-WO3, and monoclinic γ- and ε-WO3 were calculated using the Green function with screened Coulomb interaction (GW approach), and the local density approximation. The δ-WO3 and γ-WO3 phases are found to have very similar electronic properties, with weak dispersion of the valence and conduction bands, consistent with a direct band-gap. Analysis of the joint density of states shows that the optical absorption around the band edge is composed of contributions from forbidden transitions (>3 eV) and allowed transitions (>3.8 eV). The calculations show that Eg in ε-WO3 is higher than in the δ-WO3 and γ-WO3 phases, which provides an explanation for the Ptot dependence of the optical data.

Structural evolution study of 1-2 nm gold clusters

NASA Astrophysics Data System (ADS)

Beltrán, M. R.; Suárez Raspopov, R.; González, G.

2011-12-01

We have explored lowest energy minima structures of gold atom clusters both, charged and neutral (Aun^{ν}νn with n = 20, 28, 34, 38, 55, 75, 101, 146, 147, 192, 212 atoms and ν = 0, ±1). The structures have been obtained from first principles generalized gradient approximation, density functional theory (DFT) calculations based on norm-conserving pseudopotentials and numerical atomic basis sets. We have found two new disordered or defective isomers lower in energy than their ordered counterparts for n = 101, 147. The purpose of this work is to systematically study the difference between the electronic properties of the two lowest ordered and disordered isomers for each size. Our results agree with previous first principle calculations and with some recent experimental results (Au20 and Au101). For each case we report total energies, binding energies, ionization potentials, electron affinities, density of states, highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, Housdorff chirality measure index and their simulated image in a high resolution transmission electron microscopy (HRTEM). The calculated properties of the two low lying (ordered and disordered) isomers show clear differences as to be singled out in a suitable experimental setting. An extensive discussion on the evolution with size of the cohesive energy, the ionization potentials, the electron affinities, the HOMO-LUMO gaps and their index of chirality to determine the crossover between them is given.

Short and medium range structures of 80GeSe2–20Ga2Se3 chalcogenide glasses

NASA Astrophysics Data System (ADS)

Petracovschi, Elena; Calvez, Laurent; Cormier, Laurent; Le Coq, David; Du, Jincheng

2018-05-01

The short and medium range structures of 80GeSe2–20Ga2Se3 (or Ge23.5Ga11.8Se64.7) chalcogenide glasses have been studied by combining ab initio molecular dynamics (AIMD) simulations and experimental neutron diffraction studies. The structure factor and total correlation function were calculated from glass structures generated from AIMD simulations and compared with neutron diffraction experiments showing reasonable agreement. The atomic structures of ternary chalcogenide glasses were analyzed in detail, and it was found that gallium atoms are four-fold coordinated by selenium (Se) and form [GaSe4] tetrahedra. Germanium atoms on average also have four-fold coordination, among which Se is 3.5 with the remaining being Ge–Ge homo-nuclear bonds. Ga and Ge tetrahedra link together mainly through corner-sharing and some edge-sharing of Se. No homo-nuclear bonds were observed among Ga atoms or between Ge and Ga. In addition, Se–Se homo-nuclear bonds and Se chains with various lengths were observed. A small fraction of Se atom triclusters that bond to three cations of Ge and Ga were also observed, confirming earlier proposals from 77Se solid state nuclear magnetic resonance studies. Furthermore, the electronic structures of ternary chalcogenide glasses were studied in terms of atomic charge and electronic density of states in order to gain insights into the chemical bonding and electronic properties, as well as to provide an explanation of the observed atomic structures in these ternary chalcogenide glasses.

Low-dose electron energy-loss spectroscopy using electron counting direct detectors.

PubMed

Maigné, Alan; Wolf, Matthias

2018-03-01

Since the development of parallel electron energy loss spectroscopy (EELS), charge-coupled devices (CCDs) have been the default detectors for EELS. With the recent development of electron-counting direct-detection cameras, micrographs can be acquired under very low electron doses at significantly improved signal-to-noise ratio. In spectroscopy, in particular in combination with a monochromator, the signal can be extremely weak and the detection limit is principally defined by noise introduced by the detector. Here we report the use of an electron-counting direct-detection camera for EEL spectroscopy. We studied the oxygen K edge of amorphous ice and obtained a signal noise ratio up to 10 times higher than with a conventional CCD.We report the application of electron counting to record time-resolved EEL spectra of a biological protein embedded in amorphous ice, revealing chemical changes observed in situ while exposed by the electron beam. A change in the fine structure of nitrogen K and the carbon K edges were recorded during irradiation. A concentration of 3 at% nitrogen was detected with a total electron dose of only 1.7 e-/Å2, extending the boundaries of EELS signal detection at low electron doses.

Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

NASA Astrophysics Data System (ADS)

Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

2018-05-01

Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

Vibrational structure of the polyunsaturated fatty acids eicosapentaenoic acid and arachidonic acid studied by infrared spectroscopy

NASA Astrophysics Data System (ADS)

Kiefer, Johannes; Noack, Kristina; Bartelmess, Juergen; Walter, Christian; Dörnenburg, Heike; Leipertz, Alfred

2010-02-01

The spectroscopic discrimination of the two structurally similar polyunsaturated C 20 fatty acids (PUFAs) 5,8,11,14,17-eicosapentaenoic acid and 5,8,11,14-eicosatetraenoic acid (arachidonic acid) is shown. For this purpose their vibrational structures are studied by means of attenuated total reflection (ATR) Fourier-transform infrared (FT-IR) spectroscopy. The fingerprint regions of the recorded spectra are found to be almost identical, while the C-H stretching mode regions around 3000 cm -1 show such significant differences as results of electronic and molecular structure alterations based on the different degree of saturation that both fatty acids can be clearly distinguished from each other.

Boron doped GaN and InN: Potential candidates for spintronics

NASA Astrophysics Data System (ADS)

Fan, S. W.; Huang, X. N.; Yao, K. L.

2017-02-01

The full potential linearized augmented plane wave method together with the Tran-Blaha modified Becke-Johnson potential is utilized to investigate the electronic structures and magnetism for boron doped GaN and InN. Calculations show the boron substituting nitrogen (BN defects) could induce the GaN and InN to be half-metallic ferromagnets. The magnetic moments mainly come from the BN defects, and each BN defect would produce the 2.00 μB total magnetic moment. The electronic structures indicate the carriers-mediated double exchange interaction plays a crucial role in forming the ferromagnetism. Positive chemical pair interactions imply the BN defects would form the homogeneous distribution in GaN and InN matrix. Moderate formation energies suggest that GaN and InN with BN defects could be fabricated experimentally.

Espisodic detachment of Martian crustal magnetic fields leading to bulk atmospheric plasma escape

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

Brain, D A; Baker, A H; Briggs, J

2009-06-02

We present an analysis of magnetic field and suprathermal electron measurements from the Mars Global Surveyor (MGS) spacecraft that reveals isolated magnetic structures filled with Martian atmospheric plasma located downstream from strong crustal magnetic fields with respect to the flowing solar wind. The structures are characterized by magnetic field enhancements and rotations characteristic of magnetic flux ropes, and characteristic ionospheric electron energy distributions with angular distributions distinct from surrounding regions. These observations indicate that significant amounts of atmosphere are intermittently being carried away from Mars by a bulk removal process: the top portions of crustal field loops are stretched throughmore » interaction with the solar wind and detach via magnetic reconnection. This process occurs frequently and may account for as much as 10% of the total present-day ion escape from Mars.« less

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering.

PubMed

Vorberger, J; Chapman, D A

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Quantum theory for the dynamic structure factor in correlated two-component systems in nonequilibrium: Application to x-ray scattering

NASA Astrophysics Data System (ADS)

Vorberger, J.; Chapman, D. A.

2018-01-01

We present a quantum theory for the dynamic structure factors in nonequilibrium, correlated, two-component systems such as plasmas or warm dense matter. The polarization function, which is needed as the input for the calculation of the structure factors, is calculated in nonequilibrium based on a perturbation expansion in the interaction strength. To make our theory applicable for x-ray scattering, a generalized Chihara decomposition for the total electron structure factor in nonequilibrium is derived. Examples are given and the influence of correlations and exchange on the structure and the x-ray-scattering spectrum are discussed for a model nonequilibrium distribution, as often encountered during laser heating of materials, as well as for two-temperature systems.

Structure of biodiesel based bicontinuous microemulsions for environmentally compatible decontamination: A small angle neutron scattering and freeze fracture electron microscopy study.

PubMed

Wellert, S; Karg, M; Imhof, H; Steppin, A; Altmann, H-J; Dolle, M; Richardt, A; Tiersch, B; Koetz, J; Lapp, A; Hellweg, T

2008-09-01

Most toxic industrial chemicals and chemical warfare agents are hydrophobic and can only be solubilized in organic solvents. However, most reagents employed for the degradation of these toxic compounds can only be dissolved in water. Hence, microemulsions are auspicious media for the decontamination of a variety of chemical warfare agents and pesticides. They allow for the solubilization of both the lipophilic toxics and the hydrophilic reagent. Alkyl oligoglucosides and plant derived solvents like rapeseed methyl ester enable the formulation of environmentally compatible bicontinuous microemulsions. In the present article the phase behavior of such a microemulsion is studied and the bicontinuous phase is identified. Small angle neutron scattering (SANS) and freeze fracture electron microscopy (FFEM) measurements are used to characterize the structure of the bicontinuous phase and allow for an estimation of the total internal interface. Moreover, also the influence of the co-surfactant (1-pentanol) on the structural parameters of the bicontinuous phase is studied with SANS.

Ab initio studies of isolated boron substitutional defects in graphane

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Chetty, N.

2017-10-01

We have systematically studied energetics, structural and electronic properties of different configurations of the B atoms substituting C-H pairs located on a single hexagonal ring in a graphane system using the first-principles density functional theory (DFT). A total number of 12 distinct B dopants configurations were identified and characterized. Based on the formation energy analysis, we found that relative stability of B dopants depends greatly on the defect configurations. Our results suggest that the B substitutions prefer to be distributed randomly but avoiding the formation of homo-elemental B-B bonds in a graphane system, at any concentration. Generally, the values of band gap decrease as the number of B dopants increases, but the low energy configurations have large band gaps compared to those that have homo-elemental bonds. As a result, the band gap of graphane can be fine tuned through the change in the structural arrangement of B atoms. The adequate control of the electronic structure of graphane through doping should be essential for technological device applications.

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

Computational insight into the capacitive performance of graphene edge planes

DOE PAGES

Zhan, Cheng; Zhang, Yu; Cummings, Peter T.; ...

2017-02-01

Recent experiments have shown that electric double-layer capacitors utilizing electrodes consisting of graphene edge plane exhibit higher capacitance than graphene basal plane. However, theoretical understanding of this capacitance enhancement is still limited. Here we applied a self-consistent joint density functional theory calculation on the electrode/electrolyte interface and found that the capacitance of graphene edge plane depends on the edge type: zigzag edge has higher capacitance than armchair edge due to the difference in their electronic structures. We further examined the quantum, dielectric, and electric double-layer (EDL) contributions to the total capacitance of the edge-plane electrodes. Classical molecular dynamics simulation foundmore » that the edge planes have higher EDL capacitance than the basal plane due to better adsorption of counter-ions and higher solvent accessible surface area. Finally, our work therefore has elucidated the capacitive energy storage in graphene edge planes that take into account both the electrode's electronic structure and the EDL structure.« less

Electronic properties of two-dimensional zinc oxide in hexagonal, (4,4)-tetragonal, and (4,8)-tetragonal structures by using Hybrid Functional calculation

NASA Astrophysics Data System (ADS)

Supatutkul, C.; Pramchu, S.; Jaroenjittichai, A. P.; Laosiritaworn, Y.

2017-09-01

This work reports the structures and electronic properties of two-dimensional (2D) ZnO in hexagonal, (4,8)-tetragonal, and (4,4)-tetragonal monolayer using GGA and HSE-hybrid functional. The calculated results show that the band gaps of 2D ZnO sheets are wider than those of the bulk ZnO. The hexagonal and (4,8)-tetragonal phases yield direct band gaps, which are 4.20 eV, and 4.59 eV respectively, while the (4,4)-tetragonal structure has an indirect band gap of 3.02 eV. The shrunken Zn-O bond lengths in the hexagonal and (4,8)-tetragonal indicate that they become more ionic in comparison with the bulk ZnO. In addition, the hexagonal ZnO sheet is the most energetically favourable. The total energy differences of (4,8)-tetragonal and (4,4)-tetragonal sheets from that of hexagonal monolayer (per formula unit) are 197 meV and 318 meV respectively.

Total Synthesis of Acremoauxin A and Oxazinin 3: Scope and Mechanism of Direct Indole and Pyrrole Couplings Adjacent to Carbonyl Compounds

PubMed Central

Richter, Jeremy M.; Whitefield, Brandon W.; Maimone, Thomas J.; Lin, David W.; Castroviejo, M. Pilar; Baran, Phil S.

2008-01-01

Full details are provided for a recently invented method to couple indoles and pyrroles to carbonyl compounds. The reaction is ideally suited for structurally complex substrates and exhibits high levels of chemoselectivity (functional group tolerability), regioselectivity (coupling occurs exclusively at C–3 of indole or C–2 of pyrrole), stereoselectivity (substrate control), and practicality (amenable to scale-up). In addition, quaternary stereocenters are easily and predictably generated. The reaction has been applied to a number of synthetic problems including total syntheses of members of the hapalindole family of natural products, ketorolac, acremoauxin A, and oxazinin 3. Mechanistically, this coupling protocol appears to operate by a single electron transfer process requiring generation of an electron-deficient radical adjacent to a carbonyl which is then intercepted by an indole or pyrrole anion. PMID:17900115

Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd)

NASA Astrophysics Data System (ADS)

Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

2018-05-01

The site preference of N atom for R2Fe14BNx (R= Pr, Nd) and the interstitial nitrogen effect on the magnetic properties have been studied by the first-principles method. It was found that the nitrogen is more likely to occupy the 4e site for Pr2Fe14BNx compound, while 4f site for Nd2Fe14BNx. When N atoms entering some specific crystal sites (such as 2a and 4f), the total magnetic moments of these compounds are not reduced, but slightly increased. Although the doping of N may reduce the total magnetic moments of some R2Fe14B compounds in the cases of optimal occupancy, the volumetric effect caused by N doping can still change the electron density distributions of Fe near the Fermi level, improving the magnetic ordering temperature of such compounds.

Ontological modeling of electronic health information exchange.

PubMed

McMurray, J; Zhu, L; McKillop, I; Chen, H

2015-08-01

Investments of resources to purposively improve the movement of information between health system providers are currently made with imperfect information. No inventories of system-level electronic health information flows currently exist, nor do measures of inter-organizational electronic information exchange. Using Protégé 4, an open-source OWL Web ontology language editor and knowledge-based framework, we formalized a model that decomposes inter-organizational electronic health information flow into derivative concepts such as diversity, breadth, volume, structure, standardization and connectivity. The ontology was populated with data from a regional health system and the flows were measured. Individual instance's properties were inferred from their class associations as determined by their data and object property rules. It was also possible to visualize interoperability activity for regional analysis and planning purposes. A property called Impact was created from the total number of patients or clients that a health entity in the region served in a year, and the total number of health service providers or organizations with whom it exchanged information in support of clinical decision-making, diagnosis or treatment. Identifying providers with a high Impact but low Interoperability score could assist planners and policy-makers to optimize technology investments intended to electronically share patient information across the continuum of care. Finally, we demonstrated how linked ontologies were used to identify logical inconsistencies in self-reported data for the study. Copyright © 2015 Elsevier Inc. All rights reserved.

A decametric wavelength radio telescope for interplanetary scintillation observations

NASA Technical Reports Server (NTRS)

Cronyn, W. M.; Shawhan, S. D.

1975-01-01

A phased array, electrically steerable radio telescope (with a total collecting area of 18 acres), constructed for the purpose of remotely sensing electron density irregularity structure in the solar wind, is presented. The radio telescope is able to locate, map, and track large scale features of the solar wind, such as streams and blast waves, by monitoring a large grid of natural radio sources subject to rapid intensity fluctuation (interplanetary scintillation) caused by the irregularity structure. Observations verify the performance of the array, the receiver, and the scintillation signal processing circuitry of the telescope.

Correlation of martensitic transformation temperatures of Ni- Mn-Ga/Al-X alloys to non-bonding electron concentration

NASA Astrophysics Data System (ADS)

Ramudu, M.; Satish Kumar, A.; Seshubai, V.; Rajasekharan, T.

2015-02-01

The martensitic transformation TM of the alloys of Ni-Mn-Ga and Ni-Mn-Al show a general trend of increase with electron per atom ratio (e/a) calculated from the total number of electrons outside the rare gas shell of the atoms. However prediction of TM fails among iron substituted Ni-Mn-Ga alloys and those with In doped for Ga, due to the absence of a useful trend. A scheme of computing modified electron concentration is presented considering only the non-bonding electrons per atom Ne/a of the compounds, based on Pauling's ideas on the electronic structure of metallic elements. Systematic variation of TM with Ne/a is reproduced for a large number of alloys of Ni-Mn-Ga and the anomaly observed for Fe containing alloys with e/a disappears. The non-bonding electron concentration is thus demonstrated to be effective in predicting TM of shape memory alloys of Ni-Mn-Ga-X system including the isoelectronic compounds of Ni-Mn-Ga-In.

Non-inductive current generation in fusion plasmas with turbulence

NASA Astrophysics Data System (ADS)

Wang, Weixing; Ethier, S.; Startsev, E.; Chen, J.; Hahm, T. S.; Yoo, M. G.

2017-10-01

It is found that plasma turbulence may strongly influence non-inductive current generation. This may have radical impact on various aspects of tokamak physics. Our simulation study employs a global gyrokinetic model coupling self-consistent neoclassical and turbulent dynamics with focus on electron current. Distinct phases in electron current generation are illustrated in the initial value simulation. In the early phase before turbulence develops, the electron bootstrap current is established in a time scale of a few electron collision times, which closely agrees with the neoclassical prediction. The second phase follows when turbulence begins to saturate, during which turbulent fluctuations are found to strongly affect electron current. The profile structure, amplitude and phase space structure of electron current density are all significantly modified relative to the neoclassical bootstrap current by the presence of turbulence. Both electron parallel acceleration and parallel residual stress drive are shown to play important roles in turbulence-induced current generation. The current density profile is modified in a way that correlates with the fluctuation intensity gradient through its effect on k//-symmetry breaking in fluctuation spectrum. Turbulence is shown to deduct (enhance) plasma self-generated current in low (high) collisionality regime, and the reduction of total electron current relative to the neoclassical bootstrap current increases as collisionality decreases. The implication of this result to the fully non-inductive current operation in steady state burning plasma regime should be investigated. Finally, significant non-inductive current is observed in flat pressure region, which is a nonlocal effect and results from turbulence spreading induced current diffusion. Work supported by U.S. DOE Contract DE-AC02-09-CH11466.

Ferromagnetism in half-metallic quaternary FeVTiAl Heusler compound

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

Bhat, Tahir Mohiuddin; Bhat, Idris Hamid; Yousuf, Saleem

The electronic structure and magnetic properties of FeVTiAl quaternary Heusler alloy have been investigated within the density functional theory framework. The material was found completely spin-polarized half-metallic Ferromagnet in the ground state with F-43m structure. The structural stability was further confirmed by calculating different elastic constants in the cubic phase. Present study predicts an energy band gap of 0.72 eV calculated in localized minority spin channel at an equilibrium lattice parameter of 6.0Å. The calculated total spin magnetic moment of 2 µ{sub B}/f.u. is in agreement with the Slater-Pauling rule for full Heusler alloys.

Structural evolution of the methane cation in subfemtosecond photodynamics

NASA Astrophysics Data System (ADS)

Mondal, T.; Varandas, A. J. C.

2015-07-01

An ab initio quantum dynamics study has been performed to explore the structural rearrangement of ground state CH 4+ in subfemtosecond resolved photodynamics. The method utilizes time-dependent wave-packet propagation on the X ˜ 2 T 2 electronic manifold of the title cation in full dimensionality, including nonadiabatic coupling of the three electronic sheets. Good agreement is obtained with recent experiments [Baker et al., Science 312, 424 (2006)] which use high-order harmonic generation to probe the attosecond proton dynamics. The novel results provide direct theoretical support of the observations while unravelling the underlying details. With the geometrical changes obtained by calculating the expectation values of the nuclear coordinates as a function of time, the structural evolution is predicted to begin through activation of the totally symmetric a1 and doubly degenerate e modes. While the former retains the original Td symmetry of the cation, the Jahn-Teller active e mode conducts it to a D2d structure. At ˜1.85 fs, the intermediate D2d structure is further predicted to rearrange to local C2v minimum geometry via Jahn-Teller active bending vibrations of t2 symmetry.

Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study.

PubMed

Bouzid, Assil; Le Roux, Sébastien; Ori, Guido; Boero, Mauro; Massobrio, Carlo

2015-07-21

First-principles molecular dynamics simulations based on density functional theory are employed for a comparative study of structural and bonding properties of two stoichiometrically identical chalcogenide glasses, GeSe4 and GeS4. Two periodic cells of 120 and 480 atoms are adopted. Both glasses feature a coexistence of Ge-centered tetrahedra and Se(S) homopolar connections. Results obtained for N = 480 indicate substantial differences at the level of the Se(S) environment, since Ge-Se-Se connections are more frequent than the corresponding Ge-S-S ones. The presence of a more prominent first sharp diffraction peak in the total neutron structure factor of glassy GeS4 is rationalized in terms of a higher number of large size rings, accounting for extended Ge-Se correlations. Both the electronic density of states and appropriate electronic localization tools provide evidence of a higher ionic character of Ge-S bonds when compared to Ge-Se bonds. An interesting byproduct of these investigations is the occurrence of discernible size effects that affect structural motifs involving next nearest neighbor distances, when 120 or 480 atoms are used.

Investigation of structural and multiferroic properties of three phases of BiFeO3 using modified Becke Johnson potential technique

NASA Astrophysics Data System (ADS)

Sagar, Elle; Mahesh, R.; Pavan Kumar, N.; Venugopal Reddy, P.

2017-11-01

Electronic band structure, ferroelectric and ferromagnetic properties of Cubic, Tetragonal and Rhombohedral (hexagonal axis) phases of multiferroic BiFeO3 compound has been investigated using first-principles calculations under the generalized gradient (GGA) and TB-mBJ semi local (Tran-Blaha modified Becke-Johnson) potential approximations using WIEN2k code. For this purpose, the total energies were calculated as a function of reduced volumes and the data were fitted to Brich Murnaghan equation. The estimated ground state parameters are found to be comparable with those of experimental ones. The semiconducting behavior of the material was obtained using TB-mBJ method in the spin polarized mode. Analysis of the density of states indicates that the valence band consists of Fe-d and O-p states, while the conduction band is composed of Fe-d and Bi-p states. The analysis of electron localization function shows that stereochemically active lone-pair electrons are present at Bi sites of Rhombohedral and Tetragonal phases and are responsible for the displacements of Bi atoms from the centro-symmetric to the non-centrosymmetric structure leading to the exhibition of ferroelectricity. Further, it has been concluded that the "lone pair" may have been formed due to the hybridization of 6s and 6p atomic orbitals with 6s2 electrons filling one of the resulting orbitals in Bi. The Polarization and the magnetic properties including susceptibility were obtained. The calculated magnetic moments at the iron sites are not integer values, since Fe electrons have a hybridization interaction with the neighboring O ions.

Electric field imaging of single atoms

PubMed Central

Shibata, Naoya; Seki, Takehito; Sánchez-Santolino, Gabriel; Findlay, Scott D.; Kohno, Yuji; Matsumoto, Takao; Ishikawa, Ryo; Ikuhara, Yuichi

2017-01-01

In scanning transmission electron microscopy (STEM), single atoms can be imaged by detecting electrons scattered through high angles using post-specimen, annular-type detectors. Recently, it has been shown that the atomic-scale electric field of both the positive atomic nuclei and the surrounding negative electrons within crystalline materials can be probed by atomic-resolution differential phase contrast STEM. Here we demonstrate the real-space imaging of the (projected) atomic electric field distribution inside single Au atoms, using sub-Å spatial resolution STEM combined with a high-speed segmented detector. We directly visualize that the electric field distribution (blurred by the sub-Å size electron probe) drastically changes within the single Au atom in a shape that relates to the spatial variation of total charge density within the atom. Atomic-resolution electric field mapping with single-atom sensitivity enables us to examine their detailed internal and boundary structures. PMID:28555629

Energy Spectrum of Cosmic-Ray Electron and Positron from 10 GeV to 3 TeV Observed with the Calorimetric Electron Telescope on the International Space Station.

PubMed

Adriani, O; Akaike, Y; Asano, K; Asaoka, Y; Bagliesi, M G; Bigongiari, G; Binns, W R; Bonechi, S; Bongi, M; Brogi, P; Buckley, J H; Cannady, N; Castellini, G; Checchia, C; Cherry, M L; Collazuol, G; Di Felice, V; Ebisawa, K; Fuke, H; Guzik, T G; Hams, T; Hareyama, M; Hasebe, N; Hibino, K; Ichimura, M; Ioka, K; Ishizaki, W; Israel, M H; Javaid, A; Kasahara, K; Kataoka, J; Kataoka, R; Katayose, Y; Kato, C; Kawanaka, N; Kawakubo, Y; Krawczynski, H S; Krizmanic, J F; Kuramata, S; Lomtadze, T; Maestro, P; Marrocchesi, P S; Messineo, A M; Mitchell, J W; Miyake, S; Mizutani, K; Moiseev, A A; Mori, K; Mori, M; Mori, N; Motz, H M; Munakata, K; Murakami, H; Nakahira, S; Nishimura, J; de Nolfo, G A; Okuno, S; Ormes, J F; Ozawa, S; Pacini, L; Palma, F; Papini, P; Penacchioni, A V; Rauch, B F; Ricciarini, S B; Sakai, K; Sakamoto, T; Sasaki, M; Shimizu, Y; Shiomi, A; Sparvoli, R; Spillantini, P; Stolzi, F; Takahashi, I; Takayanagi, M; Takita, M; Tamura, T; Tateyama, N; Terasawa, T; Tomida, H; Torii, S; Tsunesada, Y; Uchihori, Y; Ueno, S; Vannuccini, E; Wefel, J P; Yamaoka, K; Yanagita, S; Yoshida, A; Yoshida, K; Yuda, T

2017-11-03

First results of a cosmic-ray electron and positron spectrum from 10 GeV to 3 TeV is presented based upon observations with the CALET instrument on the International Space Station starting in October, 2015. Nearly a half million electron and positron events are included in the analysis. CALET is an all-calorimetric instrument with total vertical thickness of 30 X_{0} and a fine imaging capability designed to achieve a large proton rejection and excellent energy resolution well into the TeV energy region. The observed energy spectrum over 30 GeV can be fit with a single power law with a spectral index of -3.152±0.016 (stat+syst). Possible structure observed above 100 GeV requires further investigation with increased statistics and refined data analysis.

The effect of band Jahn-Teller distortion on the magnetoresistivity of manganites: a model study.

PubMed

Rout, G C; Panda, Saswati; Behera, S N

2011-10-05

We present a model study of magnetoresistance through the interplay of magnetisation, structural distortion and external magnetic field for the manganite systems. The manganite system is described by the Hamiltonian which consists of the s-d type double exchange interaction, Heisenberg spin-spin interaction among the core electrons, and the static and dynamic band Jahn-Teller (JT) interaction in the e(g) band. The relaxation time of the e(g) electron is found from the imaginary part of the Green's function using the total Hamiltonian consisting of the interactions due to the electron and phonon. The calculated resistivity exhibits a peak in the pure JT distorted insulating phase separating the low temperature metallic ferromagnetic phase and the high temperature paramagnetic phase. The resistivity is suppressed with the increase of the external magnetic field. The e(g) electron band splitting and its effect on magnetoresistivity is reported here. © 2011 IOP Publishing Ltd

Assessing usage patterns of electronic clinical documentation templates.

PubMed

Vawdrey, David K

2008-11-06

Many vendors of electronic medical records support structured and free-text entry of clinical documents using configurable templates. At a healthcare institution comprising two large academic medical centers, a documentation management data mart and a custom, Web-accessible business intelligence application were developed to track the availability and usage of electronic documentation templates. For each medical center, template availability and usage trends were measured from November 2007 through February 2008. By February 2008, approximately 65,000 electronic notes were authored per week on the two campuses. One site had 934 available templates, with 313 being used to author at least one note. The other site had 765 templates, of which 480 were used. The most commonly used template at both campuses was a free text note called "Miscellaneous Nursing Note," which accounted for 33.3% of total documents generated at one campus and 15.2% at the other.

Energy Spectrum of Cosmic-Ray Electron and Positron from 10 GeV to 3 TeV Observed with the Calorimetric Electron Telescope on the International Space Station

NASA Astrophysics Data System (ADS)

Adriani, O.; Akaike, Y.; Asano, K.; Asaoka, Y.; Bagliesi, M. G.; Bigongiari, G.; Binns, W. R.; Bonechi, S.; Bongi, M.; Brogi, P.; Buckley, J. H.; Cannady, N.; Castellini, G.; Checchia, C.; Cherry, M. L.; Collazuol, G.; di Felice, V.; Ebisawa, K.; Fuke, H.; Guzik, T. G.; Hams, T.; Hareyama, M.; Hasebe, N.; Hibino, K.; Ichimura, M.; Ioka, K.; Ishizaki, W.; Israel, M. H.; Javaid, A.; Kasahara, K.; Kataoka, J.; Kataoka, R.; Katayose, Y.; Kato, C.; Kawanaka, N.; Kawakubo, Y.; Krawczynski, H. S.; Krizmanic, J. F.; Kuramata, S.; Lomtadze, T.; Maestro, P.; Marrocchesi, P. S.; Messineo, A. M.; Mitchell, J. W.; Miyake, S.; Mizutani, K.; Moiseev, A. A.; Mori, K.; Mori, M.; Mori, N.; Motz, H. M.; Munakata, K.; Murakami, H.; Nakahira, S.; Nishimura, J.; de Nolfo, G. A.; Okuno, S.; Ormes, J. F.; Ozawa, S.; Pacini, L.; Palma, F.; Papini, P.; Penacchioni, A. V.; Rauch, B. F.; Ricciarini, S. B.; Sakai, K.; Sakamoto, T.; Sasaki, M.; Shimizu, Y.; Shiomi, A.; Sparvoli, R.; Spillantini, P.; Stolzi, F.; Takahashi, I.; Takayanagi, M.; Takita, M.; Tamura, T.; Tateyama, N.; Terasawa, T.; Tomida, H.; Torii, S.; Tsunesada, Y.; Uchihori, Y.; Ueno, S.; Vannuccini, E.; Wefel, J. P.; Yamaoka, K.; Yanagita, S.; Yoshida, A.; Yoshida, K.; Yuda, T.; Calet Collaboration

2017-11-01

First results of a cosmic-ray electron and positron spectrum from 10 GeV to 3 TeV is presented based upon observations with the CALET instrument on the International Space Station starting in October, 2015. Nearly a half million electron and positron events are included in the analysis. CALET is an all-calorimetric instrument with total vertical thickness of 30 X0 and a fine imaging capability designed to achieve a large proton rejection and excellent energy resolution well into the TeV energy region. The observed energy spectrum over 30 GeV can be fit with a single power law with a spectral index of -3.152 ±0.016 (stat+syst ). Possible structure observed above 100 GeV requires further investigation with increased statistics and refined data analysis.

Dielectric relaxation and electronic structure of double perovskite Sr{sub 2}FeSbO{sub 6}

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

Dutta, Alo; Sinha, T. P.; Shannigrahi, Santiranjan

2008-09-15

The dielectric property and the electronic structure of a double perovskite, Sr{sub 2}FeSbO{sub 6} (SFS) synthesized by solid state reaction technique are investigated. The x-ray diffraction of the sample taken at room temperature shows cubic phase. The scanning electron micrograph of the sample also confirms the formation of the single phase of the material. We have measured the capacitance and conductance of SFS in a frequency range from 50 Hz to 1 MHz and in a temperature range from 163 to 463 K. A relaxation is observed in the entire temperature range as a gradual decrease in {epsilon}{sup '}({omega}) andmore » as a broad peak in {epsilon}{sup ''}({omega}). The frequency dependent electrical data are analyzed in the framework of conductivity and electric modulus formalisms. The frequencies corresponding to the maxima of the imaginary electric modulus at various temperatures are found to obey an Arrhenius law with an activation energy of 0.74 eV. The Cole-Cole model is used to study the dielectric relaxation of SFS. The scaling behavior of imaginary part of electric modulus suggests that the relaxation describes the same mechanism at various temperatures. The frequency dependent conductivity spectra follow the universal power law. The electronic structure of the SFS is studied by x-ray photoemission spectroscopy (XPS). Its valence band consists mainly of the oxygen 2p-states hybridized with the Fe 3d-states. The XPS spectra are investigated by the first principles full potential linearized augmented plane wave method. The angular momentum projected total and partial density of states obtained from first principles calculation are used to analyze the XPS results of the sample. The calculated electronic structures of SFS are qualitatively similar to those of the XPS spectra in terms of spectral features, energy positions, and relative intensities. The electronic structure calculation reveals that the electrical properties of SFS are dominated by the interaction between transition-metal and oxygen ions.« less

Magnetoelectric properties of Pb free Bi2FeTiO6: A theoretical investigation

NASA Astrophysics Data System (ADS)

Patra, Lokanath; Ravindran, P.

2018-05-01

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural optimization using total energy calculations for different potential structures show a minimum energy for a non-centrosymmetric rhombohedral structure with R3c space group. Bi2FeTiO6 is found to be an antiferromagnetic insulator with C-type magnetic ordering with bandgap value of 0.3 eV. The calculated magnetic moment of 3.52 μB at Fe site shows the high spin arrangement of 3d electrons which is also confirmed by our orbital projected density of states analysis. We have analyzed the characteristics of bonding present between the constituents of Bi2FeTiO6 with the help of calculated partial density of states and Born effective charges. The ground state of the nearest centrosymmetric structure is found to be a G-type antiferromagnet with half metallicity showing that by the application of external electric field we can not only get a polarized state but also change the magnetic ordering and electronic structure in the present compound indicating strong magnetoelectric coupling. The cation sites the coexistence of Bi 6s lone pair (bring disproportionate charge distribution) and Ti4+ d0 ions which brings covalency produces off-center displacement and favors a non-centrosymmetric ground state and thus ferroelectricity. Our Berry phase calculation gives a polarization of 48 µCcm-2 for Bi2FeTiO6.

Characteristics of GeV Electron Bunches Accelerated by Intense Lasers in Vacuum

NASA Astrophysics Data System (ADS)

Wang, P. X.; Ho, Y. K.; Kong, Q.; Yuan, X. Q.; Cao, N.; Feng, L.

This paper studies the characteristics of GeV electron bunches driven by ultra-intense lasers in vacuum based on the mechanism of capture and violent acceleration scenario [CAS, see, e.g. J. X. Wang et al., Phys. Rev. E58, 6575 (1998)], which shows an interesting prospect of becoming a new principle of laser-driven accelerators. It has been found that the accelerated GeV electron bunch is a macro-pulse composed of a lot of micro-pulses, which is analogous to the structure of the bunches produced by conventional linacs. The macro-pulse corresponds to the duration of the laser pulse while the micro-pulse corresponds to the periodicity of the laser wave. Therefore, provided that the incoming electron bunch with comparable sizes as that of the laser pulse synchronously impinges on the laser pulse, the total fraction of electrons captured and accelerated to GeV energy can reach more than 20%. These results demonstrate that the mechanisms of CAS is a relatively effective accelerator mechanism.

Structural and electronic properties of high pressure phases of lead chalcogenides

NASA Astrophysics Data System (ADS)

Petersen, John; Scolfaro, Luisa; Myers, Thomas

2012-10-01

Lead chalcogenides, most notably PbTe and PbSe, have become an active area of research due to their thermoelectric properties. The high figure of merit (ZT) of these materials has brought much attention to them, due to their ability to convert waste heat into electricity. Variation in synthesis conditions gives rise to a need for analysis of structural and thermoelectric properties of these materials at different pressures. In addition to the NaCl structure at ambient conditions, lead chalcogenides have a dynamic orthorhombic (Pnma) intermediate phase and a higher pressure yet stable CsCl phase. By altering the lattice constant, we simulate the application of external pressure; this has notable effects on ground state total energy, band gap, and structural phase. Using the General Gradient Approximation (GGA) in Density Functional Theory (DFT), we calculate the phase transition pressures by finding the differences in enthalpy from total energy calculations. For each phase, elastic constants, bulk modulus, shear modulus, Young's modulus, and hardness are calculated, using two different approaches. In addition to structural properties, we analyze the band structure and density of states at varying pressures, paying special note to thermoelectric implications.

Cross sections for electron scattering from furan molecules: Measurements and calculations

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

Szmytkowski, Czeslaw; Mozejko, Pawel; Ptasinska-Denga, Elzbieta

Electron-scattering cross sections have been determined for the furan (C{sub 4}H{sub 4}O) molecule, both experimentally and theoretically. An absolute total cross section (TCS) has been measured over energies from 0.6 to 400 eV using a linear electron-transmission method. The TCS energy function is dominated with a very broad enhancement, between 1.2 and 9 eV; on the low-energy side, some resonant structures are visible. Integral elastic (ECS) and ionization (ICS) cross sections have been also calculated up to 4 keV in the additivity rule approximation and the binary-encounter-Bethe approach, respectively. Their sum, ECS+ICS, is in a very good agreement with themore » measured TCS above 70 eV.« less

Electronic Topological Transitions in CuNiMnAl and CuNiMnSn under pressure from first principles study

NASA Astrophysics Data System (ADS)

Rambabu, P.; Kanchana, V.

2018-06-01

A detailed study on quaternary ordered full Heusler alloys CuNiMnAl and CuNiMnSn at ambient and under different compressions is presented using first principles electronic structure calculations. Both the compounds are found to possess ferromagnetic nature at ambient with magnetic moment of Mn being 3.14 μB and 3.35 μB respectively in CuNiMnAl and CuNiMnSn. The total magnetic moment for both the compounds is found to decrease under compression. Fermi surface (FS) topology change is observed in both compounds under pressure at V/V0 = 0.90, further leading to Electronic Topological Transitions (ETTs) and is evidenced by the anomalies visualized in density of states and elastic constants under compression.

Quality of routine health data collected by health workers using smartphone at primary health care in Ethiopia.

PubMed

Medhanyie, Araya Abrha; Spigt, Mark; Yebyo, Henock; Little, Alex; Tadesse, Kidane; Dinant, Geert-Jan; Blanco, Roman

2017-05-01

Mobile phone based applications are considered by many as potentially useful for addressing challenges and improving the quality of data collection in developing countries. Yet very little evidence is available supporting or refuting the potential and widely perceived benefits on the use of electronic forms on smartphones for routine patient data collection by health workers at primary health care facilities. A facility based cross sectional study using a structured paper checklist was prepared to assess the completeness and accuracy of 408 electronic records completed and submitted to a central database server using electronic forms on smartphones by 25 health workers. The 408 electronic records were selected randomly out of a total of 1772 maternal health records submitted by the health workers to the central database over a period of six months. Descriptive frequencies and percentages of data completeness and error rates were calculated. When compared to paper records, the use of electronic forms significantly improved data completeness by 209 (8%) entries. Of a total 2622 entries checked for completeness, 2602 (99.2%) electronic record entries were complete, while 2393 (91.3%) paper record entries were complete. A very small percentage of error rates, which was easily identifiable, occurred in both electronic and paper forms although the error rate in the electronic records was more than double that of paper records (2.8% vs. 1.1%). More than half of entry errors in the electronic records related to entering a text value. With minimal training, supervision, and no incentives, health care workers were able to use electronic forms for patient assessment and routine data collection appropriately and accurately with a very small error rate. Minimising the number of questions requiring text responses in electronic forms would be helpful in minimizing data errors. Copyright © 2017 Elsevier B.V. All rights reserved.

Studies on Electronic Structure and Magnetic Properties of an Organic Magnet with Metallic Mn2+ and Cu2+ Ions

NASA Astrophysics Data System (ADS)

Yao, Jian-Guo; Peng, Guang-Xiong

2004-11-01

The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)3 with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H20)3 has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 μB, and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn. The project supported by National Natural Science Foundation of China under Grant No. 10375074 and Hubei Automotive Industries Institute Foundation under Grant No. QY2002-16

Surface-Enhanced Raman Spectroscopy of Carbon Nanomembranes from Aromatic Self-Assembled Monolayers.

PubMed

Zhang, Xianghui; Mainka, Marcel; Paneff, Florian; Hachmeister, Henning; Beyer, André; Gölzhäuser, Armin; Huser, Thomas

2018-02-27

Surface-enhanced Raman scattering spectroscopy (SERS) was employed to investigate the formation of self-assembled monolayers (SAMs) of biphenylthiol, 4'-nitro-1,1'-biphenyl-4-thiol, and p-terphenylthiol on Au surfaces and their structural transformations into carbon nanomembranes (CNMs) induced by electron irradiation. The high sensitivity of SERS allows us to identify two types of Raman scattering in electron-irradiated SAMs: (1) Raman-active sites exhibit similar bands as those of pristine SAMs in the fingerprint spectral region, but with indications of an amorphization process and (2) Raman-inactive sites show almost no Raman-scattering signals, except a very weak and broad D band, indicating a lack of structural order but for the presence of graphitic domains. Statistical analysis showed that the ratio of the number of Raman-active sites to the total number of measurement sites decreases exponentially with increasing the electron irradiation dose. The maximum degree of cross-linking ranged from 97 to 99% for the three SAMs. Proof-of-concept experiments were conducted to demonstrate potential applications of Raman-inactive CNMs as a supporting membrane for Raman analysis.

Cd{sub 0.9375}Mn{sub 0.0625}S diluted magnetic semiconductor: A DFT study

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

Rani, Anita; Kaur, Kulwinder; Kumar, Ranjan, E-mail: ranianita64@gmail.com

We studied the spin polarized electronic band structures and magnetic properties of the diluted magnetic semiconductor Cd{sub 1-x}Mn{sub x}S in Zinc Blende phase (B3) with 0.0625 Mn by using ab initio method. The calculations were performed by using Density Functional Theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation (LDA). Calculated electronic band structures and magnetic properties of Cd{sub 1-x}Mn{sub x}S are discussed in terms of contribution of Mn 3d{sup 5} 4s{sup 2}, Cd 4d{sup 10} 5s{sup 2}, S 3s{sup 2} 3p{sup 4} orbitals. The total magnetic moment is foundmore » to be 5.00 µb for Cd{sub 1−x}Mn{sub x}S at x=0.0625. This value indicate that Mn atom adds no hole carrier to the perfect CdS crystal. We found that Mn doped systems are ferromagnetic. Calculated results are in good agreement with previous studies.« less

Theoretical Study of α-V2O5 -Based Double-Wall Nanotubes.

PubMed

Porsev, Vitaly V; Bandura, Andrei V; Evarestov, Robert A

2015-10-05

First-principles calculations of the atomic and electronic structure of double-wall nanotubes (DWNTs) of α-V2 O5 are performed. Relaxation of the DWNT structure leads to the formation of two types of local regions: 1) bulk-type regions and 2) puckering regions. Calculated total density of states (DOS) of DWNTs considerably differ from that of single-wall nanotubes and the single layer, as well as from the DOS of the bulk and double layer. Small shoulders that appear on edges of valence and conduction bands result in a considerable decrease in the band gaps of the DWNTs (up to 1 eV relative to the single-layer gaps). The main reason for this effect is the shift of the inner- and outer-wall DOS in opposite directions on the energetic scale. The electron density corresponding to shoulders at the conduction-band edges is localized on vanadium atoms of the bulk-type regions, whereas the electron density corresponding to shoulders at the valence-band edges belongs to oxygen atoms of both regions. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Lanthanide and transition metal complexes of bioactive coumarins: molecular modeling and spectroscopic studies.

PubMed

Georgieva, I; Mihaylov, Tz; Trendafilova, N

2014-06-01

The present paper summarizes theoretical and spectroscopic investigations on a series of active coumarins and their lanthanide and transition metal complexes with application in medicine and pharmacy. Molecular modeling as well as IR, Raman, NMR and electronic spectral simulations at different levels of theory were performed to obtain important molecular descriptors: total energy, formation energy, binding energy, stability, conformations, structural parameters, electron density distribution, molecular electrostatic potential, Fukui functions, atomic charges, and reactive indexes. The computations are performed both in gas phase and in solution with consideration of the solvent effect on the molecular structural and energetic parameters. The investigations have shown that the advanced computational methods are reliable for prediction of the metal-coumarin binding mode, electron density distribution, thermodynamic properties as well as the strength and nature of the metal-coumarin interaction (not experimentally accessible) and correctly interpret the experimental spectroscopic data. Known results from biological tests for cytotoxic, antimicrobial, anti-fungal, spasmolytic and anti-HIV activities on the studied metal complexes are reported and discussed. Copyright © 2014 Elsevier Inc. All rights reserved.

Spectroscopic Characterization of Extracellular Polymeric Substances from Escherichia coli and Serratia marcescens: Suppression using Sub-Inhibitory Concentrations of Bismuth Thiols

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

Badireddy, Appala R.; Korpol, Bhoom Reddy; Chellam, Shankararaman

2008-10-21

Free and capsular EPS produced by Escherichia coli and Serratia marcescens were characterized in detail using Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), and Auger electron spectroscopy (AES). Total EPS production decreased upon treatment with sub-inhibitory concentrations of lipophilic bismuth thiols (bismuth dimercaptopropanol, BisBAL; bismuth ethanedithiol, BisEDT; and bismuth pyrithione, BisPYR), BisBAL being most effective. Bismuth thiols also influenced acetylation and carboxylation of polysaccharides in EPS from S. marcescens. Extensive homology between EPS samples in the presence and absence of bismuth was observed with proteins, polysaccharides, and nucleic acids varying predominantly only in the total amount expressed. Secondmore » derivative analysis of the amide I region of FTIR spectra revealed decreases in protein secondary structures in the presence of bismuth thiols. Hence, anti-fouling properties of bismuth thiols appear to originate in their ability to suppress O-acetylation and protein secondary structures in addition to total EPS secretion.« less

Probing ionospheric structures using the LOFAR radio telescope

NASA Astrophysics Data System (ADS)

Mevius, M.; van der Tol, S.; Pandey, V. N.; Vedantham, H. K.; Brentjens, M. A.; de Bruyn, A. G.; Abdalla, F. B.; Asad, K. M. B.; Bregman, J. D.; Brouw, W. N.; Bus, S.; Chapman, E.; Ciardi, B.; Fernandez, E. R.; Ghosh, A.; Harker, G.; Iliev, I. T.; Jelić, V.; Kazemi, S.; Koopmans, L. V. E.; Noordam, J. E.; Offringa, A. R.; Patil, A. H.; van Weeren, R. J.; Wijnholds, S.; Yatawatta, S.; Zaroubi, S.

2016-07-01

LOFAR is the LOw-Frequency Radio interferometer ARray located at midlatitude (52°53'N). Here we present results on ionospheric structures derived from 29 LOFAR nighttime observations during the winters of 2012/2013 and 2013/2014. We show that LOFAR is able to determine differential ionospheric total electron content values with an accuracy better than 0.001 total electron content unit = 1016m-2 over distances ranging between 1 and 100 km. For all observations the power law behavior of the phase structure function is confirmed over a long range of baseline lengths, between 1 and 80 km, with a slope that is, in general, larger than the 5/3 expected for pure Kolmogorov turbulence. The measured average slope is 1.89 with a one standard deviation spread of 0.1. The diffractive scale, i.e., the length scale where the phase variance is 1rad2, is shown to be an easily obtained single number that represents the ionospheric quality of a radio interferometric observation. A small diffractive scale is equivalent to high phase variability over the field of view as well as a short time coherence of the signal, which limits calibration and imaging quality. For the studied observations the diffractive scales at 150 MHz vary between 3.5 and 30 km. A diffractive scale above 5 km, pertinent to about 90% of the observations, is considered sufficient for the high dynamic range imaging needed for the LOFAR epoch of reionization project. For most nights the ionospheric irregularities were anisotropic, with the structures being aligned with the Earth magnetic field in about 60% of the observations.

Fabrication and Characterisation of GaAs Gunn Diode Chips for Applications at 77 GHz in Automotive Industry

PubMed Central

Förster, Arno; Stock, Jürgen; Montanari, Simone; Lepsa, Mihail Ion; Lüth, Hans

2006-01-01

GaAs-based Gunn diodes with graded AlGaAs hot electron injector heterostructures have been developed under the special needs in automotive applications. The fabrication of the Gunn diode chips was based on total substrate removal and processing of integrated Au heat sinks. Especially, the thermal and RF behavior of the diodes have been analyzed by DC, impedance and S-parameter measurements. The electrical investigations have revealed the functionality of the hot electron injector. An optimized layer structure could fulfill the requirements in adaptive cruise control (ACC) systems at 77 GHz with typical output power between 50 and 90 mW.

The nature of the interlayer interaction in bulk and few-layer phosphorus

DOE PAGES

Shulenburger, Luke; Baczewski, A. D.; Zhu, Z.; ...

2015-11-02

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus.

PubMed

Shulenburger, L; Baczewski, A D; Zhu, Z; Guan, J; Tománek, D

2015-12-09

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called "van der Waals (vdW) solids". We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Comparison of nitrogen adsorption and transmission electron microscopy analyses for structural characterization of carbon nanotubes

NASA Astrophysics Data System (ADS)

Abbaslou, Reza Malek; Vosoughi, Vahid; Dalai, Ajay K.

2017-10-01

Carbon nanotubes (CNTs) are different from other porous substrates such as activated carbon due to their high external surfaces. This structural feature can lead in some uncertainties in the results of nitrogen adsorption analysis for characterization of CNTs. In this paper, the results of microscopic analyses and nitrogen adsorption method for characterization of carbon nanotubes were compared. Five different types of CNTs with different structures were either synthesized or purchased. The CNT samples were characterized by high resolution transmission electron microscopy (HRTEM), scanning electron microscopy (SEM) and N2 adsorption analysis. The comparisons between the results from the microscopic analyses and N2 adsorption showed that the total pore volume and BET surface measurements include the internal and external porosity of CNTs. Therefore, the interpretation of N2 adsorption data required accurate TEM analysis. In addition, the evaluation of pore size distribution curves from all CNT samples in this study and several instances in the literature revealed the presence of a common peak in the range of 2-5 nm. This peak does not explain the inner pore size distribution. The presence of this common peak can be attributed to the strong adsorption of N2 on the junction of touched and crossed nanotubes.

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less

Body-centered orthorhombic C 16 : A novel topological node-line semimetal

DOE PAGES

Wang, Jian -Tao; Weng, Hongming; Nie, Simin; ...

2016-05-11

We identify by ab initio calculations a novel topological semimetal carbon phase in all-sp 2 bonding networks with a 16-atom body-centered orthorhombic unit cell, termed bco-C 16. Total-energy calculations show that bco-C 16 is comparable to solid fcc-C 60 in energetic stability, and phonon and molecular dynamics simulations confirm its dynamical stability. This all-sp 2 carbon allotrope can be regarded as a three-dimensional modification of graphite, and its simulated x-ray diffraction (XRD) pattern matches well a previously unexplained diffraction peak in measured XRD spectra of detonation and chimney soot, indicating its presence in the specimen. Electronic band structure calculations revealmore » that bco-C 16 is a topological node-line semimetal with a single nodal ring. Lastly, these findings establish a novel carbon phase with intriguing structural and electronic properties of fundamental significance and practical interest.« less

Single crystal CVD diamond membranes for betavoltaic cells

NASA Astrophysics Data System (ADS)

Delfaure, C.; Pomorski, M.; de Sanoit, J.; Bergonzo, P.; Saada, S.

2016-06-01

A single crystal diamond large area thin membrane was assembled as a p-doped/Intrinsic/Metal (PIM) structure and used in a betavoltaic configuration. When tested with a 20 keV electron beam from a high resolution scanning electron microscope, we measured an open circuit voltage (Voc) of 1.85 V, a charge collection efficiency (CCE) of 98%, a fill-factor of 80%, and a total conversion efficiency of 9.4%. These parameters are inherently linked to the diamond membrane PIM structure that allows full device depletion even at 0 V and are among the highest reported up to now for any other material tested for betavoltaic devices. It enables to drive a high short-circuit current Isc up to 7.12 μA, to reach a maximum power Pmax of 10.48 μW, a remarkable value demonstrating the high-benefit of diamond for the realization of long-life radioisotope based micro-batteries.

Effects of S and N doping on the structural, magnetic and electronic properties of rutile CrO2

NASA Astrophysics Data System (ADS)

Xie, You; Zhou, An-Ning; Sun, Kai-Gang; Zhang, Ya-Ting; Huo, Yi-Ping; Wang, Su-Fang; Zhang, Jian-Min

2016-05-01

Magnetic and electronic properties of S- and N-doped CrO2 are studied by using the first-principle projector augmented wave potential within the generalized gradient approximation. The optimized lattice constants for CrO2 agree well with the previous work. With increasing S doping (N doping), the lattice constants of CrO2-xSx (CrO2-xNx) (x=0.5, 1 and 1.5) all increase (decrease), While these compounds remain the tetragonal structure. CrO1.5S0.5, CrO1.5N0.5 and CrON compounds remain the half-metallicity, while the band gap is determined by different factors. It is also found that the change of the total magnetic moment with equivalent atom S doping in CrO2 compound is small except for x=1.

Nuclear structure and weak rates of heavy waiting point nuclei under rp-process conditions

NASA Astrophysics Data System (ADS)

Nabi, Jameel-Un; Böyükata, Mahmut

2017-01-01

The structure and the weak interaction mediated rates of the heavy waiting point (WP) nuclei 80Zr, 84Mo, 88Ru, 92Pd and 96Cd along N = Z line were studied within the interacting boson model-1 (IBM-1) and the proton-neutron quasi-particle random phase approximation (pn-QRPA). The energy levels of the N = Z WP nuclei were calculated by fitting the essential parameters of IBM-1 Hamiltonian and their geometric shapes were predicted by plotting potential energy surfaces (PESs). Half-lives, continuum electron capture rates, positron decay rates, electron capture cross sections of WP nuclei, energy rates of β-delayed protons and their emission probabilities were later calculated using the pn-QRPA. The calculated Gamow-Teller strength distributions were compared with previous calculation. We present positron decay and continuum electron capture rates on these WP nuclei under rp-process conditions using the same model. For the rp-process conditions, the calculated total weak rates are twice the Skyrme HF+BCS+QRPA rates for 80Zr. For remaining nuclei the two calculations compare well. The electron capture rates are significant and compete well with the corresponding positron decay rates under rp-process conditions. The finding of the present study supports that electron capture rates form an integral part of the weak rates under rp-process conditions and has an important role for the nuclear model calculations.

Clinical implementation of total skin electron irradiation treatment with a 6 MeV electron beam in high-dose total skin electron mode

NASA Astrophysics Data System (ADS)

Lucero, J. F.; Rojas, J. I.

2016-07-01

Total skin electron irradiation (TSEI) is a special treatment technique offered by modern radiation oncology facilities, given for the treatment of mycosis fungoides, a rare skin disease, which is type of cutaneous T-cell lymphoma [1]. During treatment the patient's entire skin is irradiated with a uniform dose. The aim of this work is to present implementation of total skin electron irradiation treatment using IAEA TRS-398 code of practice for absolute dosimetry and taking advantage of the use of radiochromic films.

Clinical implementation of total skin electron irradiation treatment with a 6 MeV electron beam in high-dose total skin electron mode

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

Lucero, J. F., E-mail: fernando.lucero@hoperadiotherapy.com.gt; Hope International, Guatemala; Rojas, J. I., E-mail: isaac.rojas@siglo21.cr

Total skin electron irradiation (TSEI) is a special treatment technique offered by modern radiation oncology facilities, given for the treatment of mycosis fungoides, a rare skin disease, which is type of cutaneous T-cell lymphoma [1]. During treatment the patient’s entire skin is irradiated with a uniform dose. The aim of this work is to present implementation of total skin electron irradiation treatment using IAEA TRS-398 code of practice for absolute dosimetry and taking advantage of the use of radiochromic films.

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Electronic properties and structural phase transition in A4 [M4O4] (A=Li, Na, K and Rb; M=Ag and Cu): A first principles study

NASA Astrophysics Data System (ADS)

Umamaheswari, R.; Yogeswari, M.; Kalpana, G.

2013-02-01

Self-consistent scalar relativistic band structure calculations for AMO (A=Li, Na, K and Rb; M=Ag and Cu) compounds have been performed using the tight-binding linear muffin-tin orbital (TB-LMTO) method within the local density approximation (LDA). At ambient conditions, these compounds are found to crystallize in tetragonal KAgO-type structure with two different space group I-4m2 and I4/mmm. Nowadays, hypothetical structures are being considered to look for new functional materials. AMO compounds have stoichiometry similar to eight-electron half-Heusler materials of type I-I-VI which crystallizes in cubic (C1b) MgAgAs-type structure with space group F-43m. For all these compounds, by interchanging the positions of atoms in the hypothetical cubic structure, three phases (α, β and γ) are formed. The energy-volume relation for these compounds in tetragonal KAgO-type structure and cubic α, β and γ phases of related structure have been obtained. Under ambient conditions these compounds are more stable in tetragonal KAgO-type (I4/mmm) structure. The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameters, c/a ratio, bulk modulus, cohesive energy and are compared with the available experimental results. The results of the electronic band structure calculations at ambient condition show that LiCuO and NaMO are indirect band gap semiconductors whereas KMO and RbMO are direct band gap semiconductors. At high pressure the band gap decreases and the phenomenon of band overlap metallization occur. Also these compounds undergo structural phase transition from tetragonal I-4m2 phase to cubic α-phase and transition pressures were calculated.

Ultrafast decay of hot phonons in an AlGaN/AlN/AlGaN/GaN camelback channel

NASA Astrophysics Data System (ADS)

Leach, J. H.; Wu, M.; Morkoç, H.; Liberis, J.; Šermukšnis, E.; Ramonas, M.; Matulionis, A.

2011-11-01

A bottleneck for heat dissipation from the channel of a GaN-based heterostructure field-effect transistor is treated in terms of the lifetime of nonequilibrium (hot) longitudinal optical phonons, which are responsible for additional scattering of electrons in the voltage-biased quasi-two-dimensional channel. The hot-phonon lifetime is measured for an Al0.33Ga0.67N/AlN/Al0.1Ga0.9N/GaN heterostructure where the mobile electrons are spread in a composite Al0.1Ga0.9N/GaN channel and form a camelback electron density profile at high electric fields. In accordance with plasmon-assisted hot-phonon decay, the parameter of importance for the lifetime is not the total charge in the channel (the electron sheet density) but rather the electron density profile. This is demonstrated by comparing two structures with equal sheet densities (1 × 1013 cm-2), but with different density profiles. The camelback channel profile exhibits a shorter hot-phonon lifetime of ˜270 fs as compared with ˜500 fs reported for a standard Al0.33Ga0.67N/AlN/GaN channel at low supplied power levels. When supplied power is sufficient to heat the electrons > 600 K, ultrafast decay of hot phonons is observed in the case of the composite channel structure. In this case, the electron density profile spreads to form a camelback profile, and hot-phonon lifetime reduces to ˜50 fs.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine

NASA Astrophysics Data System (ADS)

Arjunan, V.; Saravanan, I.; Marchewka, Mariusz K.; Mohan, S.

Experimental FTIR and FT-Raman spectroscopic analysis of 2-chloro-4-methyl-3-nitropyridine (2C4M3NP) and 2-chloro-6-methylpyridine (2C6MP) have been performed. A detailed quantum chemical calculations have been carried out using B3LYP and B3PW91 methods with 6-311++G** and cc-pVTZ basis sets. Conformation analysis was carried for 2C4M3NP and 2C6MP. The temperature dependence of thermodynamic properties has been analysed. The atomic charges, electronic exchange interaction and charge delocalisation of the molecule have been performed by natural bond orbital (NBO) analysis. Molecular electrostatic surface potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6-311++G** level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). The electronic properties, HOMO and LUMO energies were measured by time-dependent TD-DFT approach.

Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

NASA Astrophysics Data System (ADS)

Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

2018-03-01

First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

Structural Ordering of Semiconducting Polymers and Small-Molecules for Organic Electronics

NASA Astrophysics Data System (ADS)

O'Hara, Kathryn Allison

Semiconducting polymers and small-molecules can be readily incorporated into electronic devices such as organic photovoltaics (OPVs), thermoelectrics (OTEs), organic light emitting diodes (OLEDs), and organic thin film transistors (OTFTs). Organic materials offer the advantage of being processable from solution to form flexible and lightweight thin films. The molecular design, processing, and resulting thin film morphology of semiconducting polymers drastically affect the optical and electronic properties. Charge transport within films of semiconducting polymers relies on the nanoscale organization to ensure electronic coupling through overlap of molecular orbitals and to provide continuous transport pathways. While the angstrom-scale packing details can be studied using X-ray scattering methods, an understanding of the mesoscale, or the length scale over which smaller ordered regions connect, is much harder to achieve. Grain boundaries play an important role in semiconducting polymer thin films where the average grain size is much smaller than the total distance which charges must traverse in order to reach the electrodes in a device. The majority of semiconducting polymers adopt a lamellar packing structure in which the conjugated backbones align in parallel pi-stacks separated by the alkyl side-chains. Only two directions of transport are possible--along the conjugated backbone and in the pi-stacking direction. Currently, the discussion of transport between crystallites is centered around the idea of tie-chains, or "bridging" polymer chains connecting two ordered regions. However, as molecular structures become increasingly complex with the development of new donor-acceptor copolymers, additional forms of connectivity between ordered domains should be considered. High resolution transmission electron microscopy (HRTEM) is a powerful tool for directly imaging the crystalline grain boundaries in polymer and small-molecule thin films. Recently, structures comparable to quadrites were discovered in the semiconducting polymer, PSBTBT, where the angle of chain overlap could be predicted by the geometry of the backbone and alkyl side-chains. Such structures are hypothesized to improve the electronic connectivity and enable 3D transport. Now, it has been determined that another semiconducting polymer, PBDTTPD, forms cross-chain structures in thin films. PBDTTPD is a low band-gap donor-acceptor copolymer used in high efficiency OPVs. The effect of the alkyl side-chains on intercrystallite order is determined by examining three different derivatives of the PBDTTPD polymer with HRTEM. Additionally, the expansion and contraction of films during thermal annealing and slow cooling is monitored through in-situ grazing incidence wide-angle X-ray scattering (GIWAXS) measurements. Results show that minor variations in side-chain structure drive both crystallite orientation and the formation of crossed structures. Overall, these studies suggest design principles to continue to advance the field of organic electronics.

Spin Hamiltonian Analysis of the SMM V15 Using High Field ESR

NASA Astrophysics Data System (ADS)

Martens, Mathew; van Tol, Hans; Bertaina, Sylvain; Barbara, Bernard; Muller, Achim; Chiorescu, Irinel

2014-03-01

We have studied molecular magnets using high field / high frequency Electron Spin Resonance. Such molecular structures contain many quantum spins linked by exchange interactions and consequently their energy structure is often complex and require a good understanding of the molecular spin Hamiltonian. In particular, we studied the V15 molecule, comprised of 15 spins 1/2 and a total spin 1/2, which is a system that recently showed quantum Rabi oscillations of its total quantum spin. This type of molecule is an essential system for advancing molecular structures into quantum computing. We used high frequency characterization techniques (of hundreds of GHz) to gain insight into the exchange anisotropy interactions, crystal field, and anti-symmetric interactions present in this system. We analyzed the data using a detailed numerical analysis of spin interactions and our findings regarding the V15 spin Hamiltonian will be discussed. Supported by the NSF Cooperative Agreement Grant No. DMR-0654118 and No. NHMFL UCGP 5059, NSF grant No. DMR-0645408.

Electron beam diagnostic system using computed tomography and an annular sensor

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

Elmer, John W.; Teruya, Alan T.

2015-08-11

A system for analyzing an electron beam including a circular electron beam diagnostic sensor adapted to receive the electron beam, the circular electron beam diagnostic sensor having a central axis; an annular sensor structure operatively connected to the circular electron beam diagnostic sensor, wherein the sensor structure receives the electron beam; a system for sweeping the electron beam radially outward from the central axis of the circular electron beam diagnostic sensor to the annular sensor structure wherein the electron beam is intercepted by the annular sensor structure; and a device for measuring the electron beam that is intercepted by themore » annular sensor structure.« less

Electron beam diagnostic system using computed tomography and an annular sensor

DOEpatents

Elmer, John W.; Teruya, Alan T.

2014-07-29

A system for analyzing an electron beam including a circular electron beam diagnostic sensor adapted to receive the electron beam, the circular electron beam diagnostic sensor having a central axis; an annular sensor structure operatively connected to the circular electron beam diagnostic sensor, wherein the sensor structure receives the electron beam; a system for sweeping the electron beam radially outward from the central axis of the circular electron beam diagnostic sensor to the annular sensor structure wherein the electron beam is intercepted by the annular sensor structure; and a device for measuring the electron beam that is intercepted by the annular sensor structure.

Dislocation density evolution in the process of high-temperature treatment and creep of EK-181 steel

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

Vershinina, Tatyana, E-mail: vershinina@bsu.edu.ru

2017-03-15

X-ray diffraction has been used to study the dislocation structure in ferrite-martensite high-chromium steel EK-181 in the states after heat treatment and high-temperature creep. The influence of heat treatment and stress on evolution of lath martensite structure was investigated by and electron back-scattered diffraction. The effect of nitrogen content on the total dislocation density, fraction of edge and screw dislocation segments are analyzed. - Highlights: •Fraction of edge dislocation in quenched state depends on nitrogen concentration. •Nitrogen affects the character of dislocation structure evolution during annealing. •Edge dislocations fraction influences on dislocation density after aging and creep.

Investigations on structural, elastic, thermodynamic and electronic properties of TiN, Ti2N and Ti3N2 under high pressure by first-principles

NASA Astrophysics Data System (ADS)

Yang, Ruike; Zhu, Chuanshuai; Wei, Qun; Du, Zheng

2016-11-01

The lattice parameters, cell volume, elastic constants, bulk modulus, shear modulus, Young's modulus and Poisson's ratio are calculated at zero pressure, and their values are in excellent agreement with the available data, for TiN, Ti2N and Ti3N2. By using the elastic stability criteria, it is shown that the three structures are all stable. The brittle/ductile behaviors are assessed in the pressures from 0 GPa to 50 GPa. Our calculations present that the performances for TiN, Ti2N and Ti3N2 become from brittle to ductile with pressure rise. The Debye temperature rises as pressure increase. With increasing N content, the enhancement of covalent interactions and decline of metallicity lead to the increase of the micro-hardness. Their constant volume heat capacities increase rapidly in the lower temperature, at a given pressure. At higher temperature, the heat capacities are close to the Dulong-Petit limit, and the heat capacities of TiN and Ti2N are larger than that of c-BN. The thermal expansion coefficients of titanium nitrides are slightly larger than that of c-BN. The band structure and the total Density of States (DOS) are calculated at 0 GPa and 50 GPa. The results show that TiN and Ti2N present metallic character. Ti3N2 present semiconducting character. The band structures have some discrepancies between 0 GPa and 50 GPa. The extent of energy dispersion increases slightly at 50 GPa, which means that the itinerant character of electrons becomes stronger at 50 GPa. The main bonding peaks of TiN, Ti2N and Ti3N2 locate in the range from -10 to 10 eV, which originate from the contribution of valance electron numbers of Ti s, Ti p, Ti d, N s and N p orbits. We can also find that the pressure makes that the total DOS decrease at the Fermi level for Ti2N. The bonding behavior of N-Ti compounds is a combination of covalent and ionic nature. As N content increases, valence band broadens, valence electron concentration increases, and covalent interactions become stronger. This is reflected in shortening of Ti-N bonds.

Measurement of the nucleon structure function F 2 in the nuclear medium and evaluation of its moments

DOE PAGES

Osipenko, M.

2010-06-01

We report on the measurement of inclusive electron scattering off a carbon target performed with CLAS at Jefferson Laboratory. A combination of three different beam energies 1.161, 2.261 and 4.461 GeV allowed us to reach an invariant mass of the final-state hadronic system W ≈ 2.4 GeV with four-momentum transfers Q 2 ranging from 0.2 to 5 GeV 2. These data, together with previous measurements of the inclusive electron scattering off proton and deuteron, which cover a similar continuous two-dimensional region of Q 2 and Bjorken variable x, permit the study of nuclear modifications of the nucleon structure. By usingmore » these, as well as other world data, we evaluated the F 2 structure function and its moments. Using an OPE-based twist expansion, we studied the Q 2-evolution of the moments, obtaining a separation of the leading-twist and the total higher-twist terms. The carbon-to-deuteron ratio of the leading-twist contributions to the F 2 moments exhibits the well known EMC effect, compatible with that discovered previously in x-space. The total higher-twist term in the carbon nucleus appears, although with large systematic uncertainites, to be smaller with respect to the deuteron case for n < 7, suggesting partial parton deconfinement in nuclear matter. Lastly, we speculate that the spatial extension of the nucleon is changed when it is immersed in the nuclear medium.« less

Measurements of ionic structure in shock compressed lithium hydride from ultrafast x-ray Thomson scattering.

PubMed

Kritcher, A L; Neumayer, P; Brown, C R D; Davis, P; Döppner, T; Falcone, R W; Gericke, D O; Gregori, G; Holst, B; Landen, O L; Lee, H J; Morse, E C; Pelka, A; Redmer, R; Roth, M; Vorberger, J; Wünsch, K; Glenzer, S H

2009-12-11

We present the first ultrafast temporally, spectrally, and angularly resolved x-ray scattering measurements from shock-compressed matter. The experimental spectra yield the absolute elastic and inelastic scattering intensities from the measured density of free electrons. Laser-compressed lithium-hydride samples are well characterized by inelastic Compton and plasmon scattering of a K-alpha x-ray probe providing independent measurements of temperature and density. The data show excellent agreement with the total intensity and structure when using the two-species form factor and accounting for the screening of ion-ion interactions.

Electronic properties of hexagonal gallium phosphide: A DFT investigation

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

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

Ferro- and antiferro-magnetism in (Np, Pu)BC

NASA Astrophysics Data System (ADS)

Klimczuk, T.; Shick, A. B.; Kozub, A. L.; Griveau, J.-C.; Colineau, E.; Falmbigl, M.; Wastin, F.; Rogl, P.

2015-04-01

Two new transuranium metal boron carbides, NpBC and PuBC, have been synthesized. Rietveld refinements of powder XRD patterns of {Np,Pu}BC confirmed in both cases isotypism with the structure type of UBC. Temperature dependent magnetic susceptibility data reveal antiferromagnetic ordering for PuBC below TN = 44 K, whereas ferromagnetic ordering was found for NpBC below TC = 61 K. Heat capacity measurements prove the bulk character of the observed magnetic transition for both compounds. The total energy electronic band structure calculations support formation of the ferromagnetic ground state for NpBC and the antiferromagnetic ground state for PuBC.

Trapped electron losses by interactions with coherent VLF waves

NASA Astrophysics Data System (ADS)

Walt, M.; Inan, U. S.; Voss, H. D.

1996-07-01

VLF whistler waves from lightning enter the magnetosphere and cause the precipitation of energetic trapped electrons by pitch angle scattering. These events, known as Lightning-induced Electron Precipitation (LEP) have been detected by satellite and rocket instruments and by perturbations of VLF waves traveling in the earth-ionosphere waveguide. Detailed comparison of precipitating electron energy spectra and time dependence are in general agreement with calculations of trapped electron interactions with ducted whistler waves. In particular the temporal structure of the precipitation and the dynamic energy spectra of the electrons confirm this interpretation of the phenomena. There are discrepancies between observed and measured electron flux intensities and pitch angle distributions, but these quantities are sensitive to unknown wave intensities and trapped particle fluxes near the loss cone angle. The overall effect of lightning generated VLF waves on the lifetime of trapped electrons is still uncertain. The flux of electrons deflected into the bounce loss cone by a discrete whistler wave has been measured in a few cases. However, the area of the precipitation region is not known, and thus the total number of electrons lost in an LEP event can only be estimated. While the LEP events are dramatic, more important effects on trapped electrons may arise from the small but numerous deflections which increase the pitch angle diffusion rate of the electron population.

Strong-Field Emission From High Aspect Ratio Si Emitter Arrays

NASA Astrophysics Data System (ADS)

Keathley, Phillip; Swanwick, Michael; Sell, Alexander; Putnam, William; Guerrera, Stephen; Velásquez-García, Luis; Kärtner, Franz

2013-03-01

We discuss photoelectron emission from an arrays of high aspect ratio, sharp Si emitters both experimentally and theoretically. The structures are prepared from highly doped single-crystal silicon having a pencil-like shape with end radii of curvature of around 10 nm. The tips were illuminated at a grazing incidence of roughly 84deg.with a laser pulse having a center wavelength of 800 nm, and a pulse duration of 35 fs from a regenerative amplifier system. Native oxide coated Si tips were characterized using a time of flight (TOF) electron energy spectrometer. An annealing process was observed, resulting in a red shift of the energy spectra along with an increased electron yield. Total current yield from samples having the oxide stripped were also studied. Apeak total emission of 0.68 pC/bunch, corresponding to around 1.5x103 electrons/tip/pulse was observed at a DC bias of 70 V. Both spectral and current characterization results are consistent with a stong-field photoemission process at the surface of the tip apex. This work was funded by Defense Advanced Research Projects Agency (DARPA)/Microsystems Technology Office and the Space and Naval Warfare Systems Center (SPAWAR) under contract N66001-11-1-4192.

Digital Copy of the Pulkovo Plate Collection

NASA Astrophysics Data System (ADS)

Kanaev, I.; Kanaeva, N.; Poliakow, E.; Pugatch, T.

Report is devoted to a problem of saving of the Pulkovo plate collection. In total more than 50 thousand astronegatives are stored in the observatory. First of them are dated back to 1893. A risk of emulsion corrupting raises with current of time. Since 1996 the operation on digitization and record of the images of plates on electronic media (HDD, CD) are carried out in the observatory. The database ECSIP - Electronic Collection of the Star Images of the Pulkovo is created. There are recorded in it both complete, and extracted (separate areas) images of astronegatives. The plates as a whole are scanned on the photoscanner with rather rough optical resolution 600-2400 dpi. The matrixes with the separate images are digitized on the precision measuring machine "Fantasy" with high (6000-25400 dpi) resolution. The DB ECSIP allows to accept and to store different types of data of a matrix structure, including, CCD-frames. Structure of the ECSIP's software includes systems of visualization, processing and manipulation by the images, and also programs for position and photometric measurements. To the present time more than 40% completed and 10% extracted images from its total amount are digitized and recorded in DB ECSIP. The project is fulfilled at financial support by the Ministry of Science of Russian Federation, grant 01-54 "The coordinate -measuring astrographic machine "Fantasy".

Uranium association with iron-bearing phases in mill tailings from Gunnar, Canada.

PubMed

Othmane, Guillaume; Allard, Thierry; Morin, Guillaume; Sélo, Madeleine; Brest, Jessica; Llorens, Isabelle; Chen, Ning; Bargar, John R; Fayek, Mostafa; Calas, Georges

2013-11-19

The speciation of uranium was studied in the mill tailings of the Gunnar uranium mine (Saskatchewan, Canada), which operated in the 1950s and 1960s. The nature, quantification, and spatial distribution of uranium-bearing phases were investigated by chemical and mineralogical analyses, fission track mapping, electron microscopy, and X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies at the U LIII-edge and Fe K-edge. In addition to uranium-containing phases from the ore, uranium is mostly associated with iron-bearing minerals in all tailing sites. XANES and EXAFS data and transmission electron microscopy analyses of the samples with the highest uranium concentrations (∼400-700 mg kg(-1) of U) demonstrate that uranium primarily occurs as monomeric uranyl ions (UO2(2+)), forming inner-sphere surface complexes bound to ferrihydrite (50-70% of the total U) and to a lesser extent to chlorite (30-40% of the total U). Thus, the stability and mobility of uranium at the Gunnar site are mainly influenced by sorption/desorption processes. In this context, acidic pH or alkaline pH with the presence of UO2(2+)- and/or Fe(3+)-complexing agents (e.g., carbonate) could potentially solubilize U in the tailings pore waters.

Effects of ionizing radiation and temperature on uranyl silicates: soddyite (UO2)2(SiO4)(H2O)2 and Uranophane Ca(UO2)2(SiO3OH)2·5H2O.

PubMed

Sureda, R; Casas, I; Giménez, J; de Pablo, J; Quiñones, J; Zhang, J; Ewing, R C

2011-03-15

The stability of soddyite under electron irradiation has been studied over the temperature range of 25-300 °C. At room temperature, soddyite undergoes a crystalline-to-amorphous transformation (amorphization) at a total dose of 6.38 × 10(8) Gy. The electron beam irradiation results suggest that the soddyite structure is susceptible to radiation-induced nanocrystallization of UO(2). The temperature dependence of amorphization dose increases linearly up to 300 °C. A thermogravimetric and calorimetric analysis (TGA-DSC) combined with X-ray diffraction (XRD) indicates that soddyite retains its water groups up to 400 °C, followed by the collapse of the structure. Based on thermal analysis of uranophane, the removal of some water groups at relatively low temperatures provokes the collapse of the uranophane structure. This structural change appears to be the reason for the increase of amorphization dose at 140 °C. According to the results obtained, radiation field of a nuclear waste repository, rather than temperature effects, may cause changes in the crystallinity of soddyite and affect its stability during long-term storage.

X-ray Diffraction from Membrane Protein Nanocrystals

PubMed Central

Hunter, M.S.; DePonte, D.P.; Shapiro, D.A.; Kirian, R.A.; Wang, X.; Starodub, D.; Marchesini, S.; Weierstall, U.; Doak, R.B.; Spence, J.C.H.; Fromme, P.

2011-01-01

Membrane proteins constitute >30% of the proteins in an average cell, and yet the number of currently known structures of unique membrane proteins is <300. To develop new concepts for membrane protein structure determination, we have explored the serial nanocrystallography method, in which fully hydrated protein nanocrystals are delivered to an x-ray beam within a liquid jet at room temperature. As a model system, we have collected x-ray powder diffraction data from the integral membrane protein Photosystem I, which consists of 36 subunits and 381 cofactors. Data were collected from crystals ranging in size from 100 nm to 2 μm. The results demonstrate that there are membrane protein crystals that contain <100 unit cells (200 total molecules) and that 3D crystals of membrane proteins, which contain <200 molecules, may be suitable for structural investigation. Serial nanocrystallography overcomes the problem of x-ray damage, which is currently one of the major limitations for x-ray structure determination of small crystals. By combining serial nanocrystallography with x-ray free-electron laser sources in the future, it may be possible to produce molecular-resolution electron-density maps using membrane protein crystals that contain only a few hundred or thousand unit cells. PMID:21190672

Evidence of Electron-Hole Imbalance in WTe2 from High-Resolution Angle-Resolved Photoemission Spectroscopy

NASA Astrophysics Data System (ADS)

Wang, Chen-Lu; Zhang, Yan; Huang, Jian-Wei; Liu, Guo-Dong; Liang, Ai-Ji; Zhang, Yu-Xiao; Shen, Bing; Liu, Jing; Hu, Cheng; Ding, Ying; Liu, De-Fa; Hu, Yong; He, Shao-Long; Zhao, Lin; Yu, Li; Hu, Jin; Wei, Jiang; Mao, Zhi-Qiang; Shi, You-Guo; Jia, Xiao-Wen; Zhang, Feng-Feng; Zhang, Shen-Jin; Yang, Feng; Wang, Zhi-Min; Peng, Qin-Jun; Xu, Zu-Yan; Chen, Chuang-Tian; Zhou, Xing-Jiang

2017-08-01

WTe2 has attracted a great deal of attention because it exhibits extremely large and nonsaturating magnetoresistance. The underlying origin of such a giant magnetoresistance is still under debate. Utilizing laser-based angle-resolved photoemission spectroscopy with high energy and momentum resolutions, we reveal the complete electronic structure of WTe2. This makes it possible to determine accurately the electron and hole concentrations and their temperature dependence. We find that, with increasing the temperature, the overall electron concentration increases while the total hole concentration decreases. It indicates that the electron-hole compensation, if it exists, can only occur in a narrow temperature range, and in most of the temperature range there is an electron-hole imbalance. Our results are not consistent with the perfect electron-hole compensation picture that is commonly considered to be the cause of the unusual magnetoresistance in WTe2. We identified a flat band near the Brillouin zone center that is close to the Fermi level and exhibits a pronounced temperature dependence. Such a flat band can play an important role in dictating the transport properties of WTe2. Our results provide new insight on understanding the origin of the unusual magnetoresistance in WTe2.

Complex band structure and electronic transmission eigenchannels

NASA Astrophysics Data System (ADS)

Jensen, Anders; Strange, Mikkel; Smidstrup, Søren; Stokbro, Kurt; Solomon, Gemma C.; Reuter, Matthew G.

2017-12-01

It is natural to characterize materials in transport junctions by their conductance length dependence, β. Theoretical estimations of β are made employing two primary theories: complex band structure and density functional theory (DFT) Landauer transport. It has previously been shown that the β value derived from total Landauer transmission can be related to the β value from the smallest |ki| complex band; however, it is an open question whether there is a deeper relationship between the two. Here we probe the details of the relationship between transmission and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict the length dependence of the total transmission but only of the individual channels, at some k-points, due to multiple channels contributing to transmission. We also observe instances of vertical bands, some of which are the smallest |ki| complex bands, that do not contribute to transport. By understanding the deeper relationship between complex bands and individual transmission eigenchannels, we can make a general statement about when the previously accepted wisdom linking transmission and complex band structure will fail, namely, when multiple channels contribute significantly to the transmission.

TEM and AES investigations of the natural surface nano-oxide layer of an AISI 316L stainless steel microfibre.

PubMed

Ramachandran, Dhanya; Egoavil, Ricardo; Crabbe, Amandine; Hauffman, Tom; Abakumov, Artem; Verbeeck, Johan; Vandendael, Isabelle; Terryn, Herman; Schryvers, Dominique

2016-11-01

The chemical composition, nanostructure and electronic structure of nanosized oxide scales naturally formed on the surface of AISI 316L stainless steel microfibres used for strengthening of composite materials have been characterised using a combination of scanning and transmission electron microscopy with energy-dispersive X-ray, electron energy loss and Auger spectroscopy. The analysis reveals the presence of three sublayers within the total surface oxide scale of 5.0-6.7 nm thick: an outer oxide layer rich in a mixture of FeO.Fe 2 O 3 , an intermediate layer rich in Cr 2 O 3 with a mixture of FeO.Fe 2 O 3 and an inner oxide layer rich in nickel. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Electron Collision Processes with Carbon Dioxide: Resolving Long-Standing Paradoxes

NASA Astrophysics Data System (ADS)

Rescigno, T. N.; Haxton, D. J.; McCurdy, C. W.

2012-10-01

The principal features of low-energy electron-CO2 collisions have been known and studied for over forty years. The scattering is characterized by a rapid rise in the total cross section below 1 eV, anomalous threshold behavior for excitation of symmetric stretch and bending vibrational modes, resonant vibrational excitation near 4 eV with weak ``boomerang'' structure in the excitation cross sections and dissociative electron attachment cross sections leading to CO + O^- which peak near 4 eV and 8 eV and have angular distributions which show large deviations from axial recoil. The nuclear dynamics associated with all these features is intrinsically polyatomic in nature and cannot be described with one-dimensional models. The present study provides a consistent description of all these phenomena and resolves a number long-standing paradoxes and misconceptions found in the extant literature.

Ab-initio study of electronic and magnetic properties of Co-doped Mo2C monolayer

NASA Astrophysics Data System (ADS)

Mehta, Veenu; Tankeshwar, K.; Saini, Hardev S.

2018-05-01

The spin polarized density functional theory (DFT) based calculations has been performed to investigate the electronic and magnetic properties of pristine and Co-doped Mo2C using VASP code. The calculated results show that the pristine Mo2C is found to be non-magnetic whereas the Co dopant at Mo-site in the Mo2C monolayer generates the ferromagnetism in the resultant compound. The total magnetic moment of the system has been found to be 1.2µB which increases to 2.03µB as the concentration of Co increase from 3% to 8%, respectively. The electronic structure calculations of the pristine and Co-doped Mo2C show its metallic behavior which may found its application in magnetic energy storage devices, magnetic tape etc.

Field-Flow Fractionation of Carbon Nanotubes and Related Materials

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

John P. Selegue

During the grant period, we carried out FFF studies of carbonaceous soot, single-walled and multi-walled carbon nanotubes, carbon nano-onions and polyoxometallates. FFF alone does not provide enough information to fully characterize samples, so our suite of characterization techniques grew to include light scattering (especially Photon Correlation Spectroscopy), scanning and transmission electron microscopy, thermogravimetric analysis and spectroscopic methods. We developed convenient techniques to deposit and examine minute FFF fractions by electron microscopy. In collaboration with Arthur Cammers (University of Kentucky), we used Flow Field-Flow Fractionation (Fl-FFF) to monitor the solution-phase growth of keplerates, a class of polyoxometallate (POM) nanoparticles. We monitoredmore » the evolution of Mo-POM nanostructures over the course of weeks by by using flow field-flow fractionation and corroborated the nanoparticle structures by using transmission electron microscopy (TEM). Total molybdenum in the solution and precipitate phases was monitored by using inductively coupled plasma analyses, and total Mo-POM concentration by following the UV-visible spectra of the solution phase. We observe crystallization-driven formation of (Mo132) keplerate and solution phase-driven evolution of structurally related nanoscopic species (3-60 nm). FFF analyses of other classes of materials were less successful. Attempts to analyze platelets of layered materials, including exfoliated graphite (graphene) and TaS2 and MoS2, were disappointing. We were not able to optimize flow conditions for the layered materials. The metal sulfides react with the aqueous carrier liquid and settle out of suspension quickly because of their high density.« less

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

DOEpatents

David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

2014-12-16

Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

Atomically Precise Metal Nanoclusters for Catalytic Application

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

Jin, Rongchao

2016-11-18

The central goal of this project is to explore the catalytic application of atomically precise gold nanoclusters. By solving the total structures of ligand-protected nanoclusters, we aim to correlate the catalytic properties of metal nanoclusters with their atomic/electronic structures. Such correlation unravel some fundamental aspects of nanocatalysis, such as the nature of particle size effect, origin of catalytic selectivity, particle-support interactions, the identification of catalytically active centers, etc. The well-defined nanocluster catalysts mediate the knowledge gap between single crystal model catalysts and real-world conventional nanocatalysts. These nanoclusters also hold great promise in catalyzing certain types of reactions with extraordinarily highmore » selectivity. These aims are in line with the overall goals of the catalytic science and technology of DOE and advance the BES mission “to support fundamental research to understand, predict, and ultimately control matter and energy at the level of electrons, atoms, and molecules”. Our group has successfully prepared different sized, robust gold nanoclusters protected by thiolates, such as Au 25(SR) 18, Au 28(SR) 20, Au 38(SR) 24, Au 99(SR) 42, Au 144(SR) 60, etc. Some of these nanoclusters have been crystallographically characterized through X-ray crystallography. These ultrasmall nanoclusters (< 2 nm diameter) exhibit discrete electronic structures due to quantum size effect, as opposed to quasicontinuous band structure of conventional metal nanoparticles or bulk metals. The available atomic structures (metal core plus surface ligands) of nanoclusters serve as the basis for structure-property correlations. We have investigated the unique catalytic properties of nanoclusters (i.e. not observed in conventional nanogold catalysts) and revealed the structure-selectivity relationships. Highlights of our works include: i) Effects of ligand, cluster charge state, and size on the catalytic reactivity in CO oxidation, semihydrogenation of alkynes; ii) Size-controlled synthesis of Au-n clusters and structural elucidation; iii) Catalytic mechanisms and correlation with structures of cluster catalyst; iv) Catalytic properties of Au nanorods in chemoselective hydrogenation of nitrobenzaldehyde and visible light driven photocatalytic reactions.« less

Thermodynamic, electronic, and magnetic properties of intrinsic vacancy defects in antiperovskite Ca3SnO

NASA Astrophysics Data System (ADS)

Batool, Javaria; Alay-e-Abbas, Syed Muhammad; Amin, Nasir

2018-04-01

The density functional theory based total energy calculations are performed to examine the effect of charge neutral and fully charged intrinsic vacancy defects on the thermodynamic, electronic, and magnetic properties of Ca3SnO antiperovskite. The chemical stability of Ca3SnO is evaluated with respect to binary compounds CaO, CaSn, and Ca2Sn, and the limits of atomic chemical potentials of Ca, Sn, and O atoms for stable synthesis of Ca3SnO are determined within the generalized gradient approximation parametrization scheme. The electronic properties of the pristine and the non-stoichiometric forms of this compound have been explored and the influence of isolated intrinsic vacancy defects (Ca, Sn, and O) on the structural, bonding, and electronic properties of non-stoichiometric Ca3SnO are analyzed. We also predict the possibility of achieving stable ferromagnetism in non-stoichiometric Ca3SnO by means of charge neutral tin vacancies. From the calculated total energies and the valid ranges of atomic chemical potentials, the formation energetics of intrinsic vacancy defects in Ca3SnO are evaluated for various growth conditions. Our results indicate that the fully charged calcium vacancies are thermodynamically stable under the permissible Sn-rich condition of stable synthesis of Ca3SnO, while tin and oxygen vacancies are found to be stable under the extreme Ca-rich condition.

Total synthesis of rupestine G and its epimers

PubMed Central

Yusuf, Abdullah; Zhao, Jiangyu; Wang, Bianlin; Aibibula, Paruke; Aisa, Haji Akber

2018-01-01

Rupestine G is a guaipyridine sesquiterpene alkaloid isolated from Artemisia rupestris L. The total synthesis of rupestine G and its epimers was accomplished employing a Suzuki reaction to build a terminal diene moiety. The diene was further elaborated into the desired guaipyridine structure by a ring-closing metathesis reaction. Over all, rupestine G and its three epimers were obtained as a mixture in a sequence of nine linear steps with 18.9% yield. Rupestine G and its optically pure isomers were isolated by chiral preparative HPLC and fully characterized by 1H ,13C NMR, HRMS, optical rotation value, and experimental and calculated electronic circular dichroism spectroscopy. PMID:29657802

Competitive Self-Assembly Manifests Supramolecular Darwinism in Soft-Oxometalates

NASA Astrophysics Data System (ADS)

Das, Santu; Kumar, Saurabh; Mallick, Apabrita; Roy, Soumyajit

2015-09-01

Topological transformation manifested in inorganic materials shows manifold possibilities. In our present work, we show a clear topological transformation in a soft-oxometalate (SOM) system which was formed from its polyoxometalate (POM) precursor [PMo12@Mo72Fe30]. This topological transformation was observed due to time dependent competitive self-assembly of two different length scale soft-oxometalate moieties formed from this two-component host-guest reaction. We characterized different morphologies by scanning electron microscopy, electron dispersive scattering spectroscopy, dynamic light scattering, horizontal attenuated total reflection-infrared spectroscopy and Raman spectroscopy. The predominant structure is selected by its size in a sort of supramolecular Darwinian competition in this process and is described here.

Assembly of Ring-Shaped Phosphorus within Carbon Nanotube Nanoreactors.

PubMed

Zhang, Jinying; Zhao, Dan; Xiao, Dingbin; Ma, Chuansheng; Du, Hongchu; Li, Xin; Zhang, Lihui; Huang, Jialiang; Huang, Hongyang; Jia, Chun-Lin; Tománek, David; Niu, Chunming

2017-02-06

A phosphorus allotrope that has not been observed so far, ring-shaped phosphorus consisting of alternate P 8 and P 2 structural units, has been assembled inside multi-walled carbon nanotube nanoreactors with inner diameters of 5-8 nm by a chemical vapor transport and reaction of red phosphorus at 500 °C. The ring-shaped nanostructures with surrounding graphene walls are stable under ambient conditions. The nanostructures were characterized by high-resolution transmission electron microscopy, scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, Raman scattering, attenuated total reflectance Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Electronic structure and magnetism of titanium substituted Cd3P2: An ab-initio study

NASA Astrophysics Data System (ADS)

Jaiganesh, G.; Jaya, S. Mathi

2018-05-01

Using the ab-initio computations that are based on the density functional theory, we have investigated the magnetism and electronic properties of one and two Ti atom substituted Cd3P2 compound. The magnetic stability of the substituted compounds was obtained by analyzing the minimum total energies in nonmagnetic, ferromagnetic and antiferromagnetic phases. Our results indicated the formation of magnetic order in one and two Ti atom substituted Cd3P2 as well as metallic characteristics in these systems. A significant value of the magnetic moment of Ti atom is observed from our calculations. We further find that the neighboring Cd and P atoms too acquire a small magnetic moment.

Total cross sections of electron scattering by molecules NF3, PF3, N(CH3)3, P(CH3)3, NH(CH3)2, PH(CH3)2, NH2CH3 and PH2CH3 at 30-5000 eV

NASA Astrophysics Data System (ADS)

Shi, D. H.; Sun, J. F.; Zhu, Z. L.; Liu, Y. F.

2010-04-01

Total cross sections of electron scattering by eight molecules NF3, PF3, N(CH3)3, P(CH3)3, NH(CH3)2, PH(CH3)2, NH2CH3 and PH2CH3, which have some structural similarities, are calculated at the Hartree-Fork level by the modified additivity rule approach [D.H. Shi, J.F. Sun, Z.L. Zhu, H. Ma, Y.F. Liu, Eur. Phys. J. D 45, 253 (2007); D.H. Shi, J.F. Sun, Y.F. Liu, Z.L. Zhu, X.D. Yang, Chin. Opt. Lett. 4, 192 (2006)]. The modified additivity rule approach takes into considerations that the contributions of the geometric shielding effect vary as the energy of incident electrons, the dimension of target molecule, the number of electrons in the molecule and the number of atoms constituting the molecule. The present investigations cover the impact energy range from 30 to 5000 eV. The quantitative total cross sections are compared with those obtained by experiments and other theories. Excellent agreement is observed even at energies of several tens of eV. It shows that the modified additivity rule approach is applicable to carry out the total cross section calculations of electron scattering by these molecules at intermediate and high energies, in particular over the energy range above 80 eV or so. It proves that the microscopic molecular properties, such as the geometrical size of the target and the number of atoms constituting the molecule, are of crucial importance in the TCS calculations. The new results for PH(CH3)2 and PH2CH3 are also presented at energies from 30 to 5000 eV, although no experimental and theoretical data are available for comparison. In the present calculations, the atoms are still represented by the spherical complex optical potential, which is composed of static, exchange, polarization and absorption terms.

Scattering of an electronic wave packet by a one-dimensional electron-phonon-coupled structure

NASA Astrophysics Data System (ADS)

Brockt, C.; Jeckelmann, E.

2017-02-01

We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic leads. The electron-phonon-coupled structure is represented by the Holstein model. We observe permanent energy transfer from the electron to the phonon system (dissipation), transient self-trapping of the electron in the electron-phonon-coupled structure (due to polaron formation and multiple reflections at the structure edges), and transmission resonances that depend strongly on the strength of the electron-phonon coupling and the adiabaticity ratio. A recently developed TEBD algorithm, optimized for bosonic degrees of freedom, is used to simulate the quantum dynamics of a wave packet launched against the electron-phonon-coupled structure. Exact results are calculated for a single electron-phonon site using scattering theory and analytical approximations are obtained for limiting cases.

The near ultraviolet photodissociation dynamics of 2- and 3-substituted thiophenols: Geometric vs. electronic structure effects

NASA Astrophysics Data System (ADS)

Marchetti, Barbara; Karsili, Tolga N. V.; Cipriani, Maicol; Hansen, Christopher S.; Ashfold, Michael N. R.

2017-07-01

The near ultraviolet spectroscopy and photodissociation dynamics of two families of asymmetrically substituted thiophenols (2- and 3-YPhSH, with Y = F and Me) have been investigated experimentally (by H (Rydberg) atom photofragment translational spectroscopy) and by ab initio electronic structure calculations. Photoexcitation in all cases populates the 11ππ* and/or 11πσ* excited states and results in S-H bond fission. Analyses of the experimentally obtained total kinetic energy release (TKER) spectra yield the respective parent S-H bond strengths, estimates of ΔE(A ˜ -X ˜ ), the energy splitting between the ground (X ˜ ) and first excited (A ˜ ) states of the resulting 2-(3-)YPhS radicals, and reveal a clear propensity for excitation of the C-S in-plane bending vibration in the radical products. The companion theory highlights roles for both geometric (e.g., steric effects and intramolecular H-bonding) and electronic (i.e., π (resonance) and σ (inductive)) effects in determining the respective parent minimum energy geometries, and the observed substituent and position-dependent trends in S-H bond strength and ΔE(A ˜ -X ˜ ). 2-FPhSH shows some clear spectroscopic and photophysical differences. Intramolecular H-bonding ensures that most 2-FPhSH molecules exist as the syn rotamer, for which the electronic structure calculations return a substantial barrier to tunnelling from the photoexcited 11ππ* state to the 11πσ* continuum. The 11ππ* ← S0 excitation spectrum of syn-2-FPhSH thus exhibits resolved vibronic structure, enabling photolysis studies with a greater parent state selectivity. Structure apparent in the TKER spectrum of the H + 2-FPhS products formed when exciting at the 11ππ* ← S0 origin is interpreted by assuming unintended photoexcitation of an overlapping resonance associated with syn-2-FPhSH(v33 = 1) molecules. The present data offer tantalising hints that such out-of-plane motion influences non-adiabatic coupling in the vicinity of a conical intersection (between the 11πσ* and ground state potentials at extended S-H bond lengths) and thus the electronic branching in the eventual radical products.

The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

NASA Astrophysics Data System (ADS)

Song, Ting; Sun, Xiao-Wei; Tian, Jun-Hong; Wei, Xiao-Ping; Wan, Gui-Xin; Ma, Qin

2017-04-01

In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μB and -0.90 μB, respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn2RuZ-type Heusler alloy family.

Motor competence and characteristics within the preschool environment.

PubMed

True, Larissa; Pfeiffer, Karin Allor; Dowda, Marsha; Williams, Harriet G; Brown, William H; O'Neill, Jennifer R; Pate, Russell R

2017-08-01

Environmental characteristics within preschools that influence children's motor competence are largely unknown. The purpose of the present study was to examine the contribution of various preschool environmental characteristics to children's locomotor, object control, and total gross motor scores. Cross-sectional, observational study of 3-5 year-old children (n=229) from 22 preschools in South Carolina. The Children's Activity and Movement in Preschool Study (CHAMPS) Motor Skills Protocol assessed MC. Preschool directors provided information regarding policies and practices. The research team measured playgrounds and classrooms, and the Early Childhood Environment Rating Scale-Revised assessed preschool quality. Time spent in open space and electronic media use were also assessed using direct observation. The aforementioned variables predicted children's object control, locomotor, and total gross motor scores. Classroom size/child ratio, teacher education, playground size, electronic media use, and trips to outside organizations emerged as significant predictors of locomotor score and total motor score. The object control model was non-significant. Preschools may be able to promote motor competence by allowing children more time in open spaces, structured activity experiences, and by expanding existing outdoor playground space whenever possible. Copyright © 2017 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

Fingerprint-Based Structure Retrieval Using Electron Density

PubMed Central

Yin, Shuangye; Dokholyan, Nikolay V.

2010-01-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. PMID:21287628

Fingerprint-based structure retrieval using electron density.

PubMed

Yin, Shuangye; Dokholyan, Nikolay V

2011-03-01

We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to simple fingerprint comparison. Using this approach, we are able to screen the entire Protein Data Bank and identify structures that fit two experimental electron densities determined by cryo-electron microscopy. Copyright © 2010 Wiley-Liss, Inc.

Extended screened exchange functional derived from transcorrelated density functional theory.

PubMed

Umezawa, Naoto

2017-09-14

We propose a new formulation of the correlation energy functional derived from the transcorrelated method in use in density functional theory (TC-DFT). An effective Hamiltonian, H TC , is introduced by a similarity transformation of a many-body Hamiltonian, H, with respect to a complex function F: H TC =1FHF. It is proved that an expectation value of H TC for a normalized single Slater determinant, D n , corresponds to the total energy: E[n] = ⟨Ψ n |H|Ψ n ⟩/⟨Ψ n |Ψ n ⟩ = ⟨D n |H TC |D n ⟩ under the two assumptions: (1) The electron density nr associated with a trial wave function Ψ n = D n F is v-representable and (2) Ψ n and D n give rise to the same electron density nr. This formulation, therefore, provides an alternative expression of the total energy that is useful for the development of novel correlation energy functionals. By substituting a specific function for F, we successfully derived a model correlation energy functional, which resembles the functional form of the screened exchange method. The proposed functional, named the extended screened exchange (ESX) functional, is described within two-body integrals and is parametrized for a numerically exact correlation energy of the homogeneous electron gas. The ESX functional does not contain any ingredients of (semi-)local functionals and thus is totally free from self-interactions. The computational cost for solving the self-consistent-field equation is comparable to that of the Hartree-Fock method. We apply the ESX functional to electronic structure calculations for a solid silicon, H - ion, and small atoms. The results demonstrate that the TC-DFT formulation is promising for the systematic improvement of the correlation energy functional.

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

Low-Energy Elastic Electron Scattering by Atomic Oxygen

NASA Technical Reports Server (NTRS)

Zatsarinny O.; Bartschat, K.; Tayal, S. S.

2006-01-01

The B-spline R-matrix method is employed to investigate the low-energy elastic electron scattering by atomic oxygen. Flexible non-orthogonal sets of radial functions are used to construct the target description and to represent the scattering functions. A detailed investigation regarding the dependence of the predicted partial and total cross sections on the scattering model and the accuracy of the target description is presented. The predicted angle-integrated elastic cross sections are in good agreement with experiment, whereas significant discrepancies are found in the angle-differential elastic cross sections near the forward direction. .The near-threshold results are found to strongly depend on the treatment of inner-core short-range correlation effects in the target description, as well as on a proper account of the target polarizability. A sharp increase in the elastic cross sections below 1 eV found in some earlier calculations is judged to be an artifact of an unbalanced description of correlation in the N-electron target structure and the (N+l)-electron-collision problems.

Substituent influence on the structural, vibrational and electronic properties of 2,5-dihydrothiophene-1,1-dioxide by experimental and DFT methods.

PubMed

Arjunan, V; Thirunarayanan, S; Durga Devi, G; Mohan, S

2015-11-05

Spectroscopic and theoretical quantum chemical studies of 2,5-dihydrothiophene-1,1-dioxide and 3-methyl-2,5-dihydrothiophene-1,1-dioxide have been carried out by FTIR and FT-Raman spectral techniques along with B3LYP methods. The geometry of the compounds have been optimised by B3LYP method with 6-311++G(∗∗) and cc-pVTZ basis sets. The geometrical parameters obtained at B3LYP levels have been compared with the experimental values. Molecular electrostatic potential surface, total electron density distribution and frontier molecular orbital are constructed at B3LYP/cc-pVTZ level to understand the electronic properties. The charge density distribution and sites of chemical reactivity of the molecules have been obtained by mapping electron density isosurface with electrostatic potential surfaces. Natural bond orbital analysis of the molecules are carried out and the occupancies and the atomic hybrid contributions are calculated. Copyright © 2015 Elsevier B.V. All rights reserved.

Development and performance of a suprathermal electron spectrometer to study auroral precipitations

NASA Astrophysics Data System (ADS)

Ogasawara, Keiichi; Grubbs, Guy; Michell, Robert G.; Samara, Marilia; Stange, Jason L.; Trevino, John A.; Webster, James; Jahn, Jörg-Micha

2016-05-01

The design, development, and performance of Medium-energy Electron SPectrometer (MESP), dedicated to the in situ observation of suprathermal electrons in the auroral ionosphere, are summarized in this paper. MESP employs a permanent magnet filter with a light tight structure to select electrons with proper energies guided to the detectors. A combination of two avalanche photodiodes and a large area solid-state detector (SSD) provided 46 total energy bins (1 keV resolution for 3-20 keV range for APDs, and 7 keV resolution for >20 keV range for SSDs). Multi-channel ultra-low power application-specific integrated circuits are also verified for the flight operation to read-out and analyze the detector signals. MESP was launched from Poker Flat Research Range on 3 March 2014 as a part of ground-to-rocket electrodynamics-electrons correlative experiment (GREECE) mission. MESP successfully measured the precipitating electrons from 3 to 120 keV in 120-ms time resolution and characterized the features of suprathermal distributions associated with auroral arcs throughout the flight. The measured electrons were showing the inverted-V type spectra, consistent with the past measurements. In addition, investigations of the suprathermal electron population indicated the existence of the energetic non-thermal distribution corresponding to the brightest aurora.

Development and performance of a suprathermal electron spectrometer to study auroral precipitations.

PubMed

Ogasawara, Keiichi; Grubbs, Guy; Michell, Robert G; Samara, Marilia; Stange, Jason L; Trevino, John A; Webster, James; Jahn, Jörg-Micha

2016-05-01

The design, development, and performance of Medium-energy Electron SPectrometer (MESP), dedicated to the in situ observation of suprathermal electrons in the auroral ionosphere, are summarized in this paper. MESP employs a permanent magnet filter with a light tight structure to select electrons with proper energies guided to the detectors. A combination of two avalanche photodiodes and a large area solid-state detector (SSD) provided 46 total energy bins (1 keV resolution for 3-20 keV range for APDs, and 7 keV resolution for >20 keV range for SSDs). Multi-channel ultra-low power application-specific integrated circuits are also verified for the flight operation to read-out and analyze the detector signals. MESP was launched from Poker Flat Research Range on 3 March 2014 as a part of ground-to-rocket electrodynamics-electrons correlative experiment (GREECE) mission. MESP successfully measured the precipitating electrons from 3 to 120 keV in 120-ms time resolution and characterized the features of suprathermal distributions associated with auroral arcs throughout the flight. The measured electrons were showing the inverted-V type spectra, consistent with the past measurements. In addition, investigations of the suprathermal electron population indicated the existence of the energetic non-thermal distribution corresponding to the brightest aurora.

Development and Performance of a Suprathermal Electron Spectrometer to Study Auroral Precipitations

NASA Technical Reports Server (NTRS)

Ogasawara, Keiichi; Grubbs, Guy, II; Michell, Robert G.; Samara, Maria; Stange, Jason L.; Trevino, John A.; Webster, James; Jahn, Jorg-Micha

2016-01-01

The design, development, and performance of Medium-energy Electron SPectrometer (MESP), dedicated to the in situ observation of suprathermal electrons in the auroral ionosphere, are summarized in this paper. MESP employs a permanent magnet filter with a light tight structure to select electrons with proper energies guided to the detectors. A combination of two avalanche photodiodes and a large area solid-state detector (SSD) provided 46 total energy bins (1 keV resolution for 3-20 keV range for APDs, and 7 keV resolution for greater than 20 keV range for SSDs). Multi-channel ultra-low power application-specific integrated circuits are also verified for the flight operation to read-out and analyze the detector signals. MESP was launched from Poker F1at Research Range on 3 March 2014 as a part of ground-to-rocket electrodynamics-electrons correlative experiment (GREECE) mission. MESP successfully measured the precipitating electrons from 3 to 120 keV in 120-ms time resolution and characterized the features of suprathermal distributions associated with auroral arcs throughout the flight. The measured electrons were showing the inverted-V type spectra, consistent with the past measurements. In addition, investigations of the suprathermal electron population indicated the existence of the energetic non-thermal distribution corresponding to the brightest aurora.

Development and performance of a suprathermal electron spectrometer to study auroral precipitations

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

Ogasawara, Keiichi, E-mail: kogasawara@swri.edu; Stange, Jason L.; Trevino, John A.

2016-05-15

The design, development, and performance of Medium-energy Electron SPectrometer (MESP), dedicated to the in situ observation of suprathermal electrons in the auroral ionosphere, are summarized in this paper. MESP employs a permanent magnet filter with a light tight structure to select electrons with proper energies guided to the detectors. A combination of two avalanche photodiodes and a large area solid-state detector (SSD) provided 46 total energy bins (1 keV resolution for 3−20 keV range for APDs, and 7 keV resolution for >20 keV range for SSDs). Multi-channel ultra-low power application-specific integrated circuits are also verified for the flight operation tomore » read-out and analyze the detector signals. MESP was launched from Poker Flat Research Range on 3 March 2014 as a part of ground-to-rocket electrodynamics-electrons correlative experiment (GREECE) mission. MESP successfully measured the precipitating electrons from 3 to 120 keV in 120-ms time resolution and characterized the features of suprathermal distributions associated with auroral arcs throughout the flight. The measured electrons were showing the inverted-V type spectra, consistent with the past measurements. In addition, investigations of the suprathermal electron population indicated the existence of the energetic non-thermal distribution corresponding to the brightest aurora.« less

Dynamics of Coronal Structures Captured During the 2012 and 2013 Total Solar Eclipses

NASA Astrophysics Data System (ADS)

Alzate, N.; Habbal, S. R.; Druckmuller, M.

2017-12-01

White light eclipse images taken during total solar eclipses provide a very high dynamic range spanning tens of solar radii starting from the solar surface. They capture the instantaneous state of the corona, including dynamic events. We present observations of the 2012 November 13 and 2013 November 3 total solar eclipses, taken by Constantinos Emmanouilidis, in which we captured high latitude tethered prominences accompanied by CMEs, as well as several `atypical' large scale structures, spanning a few solar radii above the solar surface. By complementing the eclipse observations with co-temporaneous SDO/AIA, STEREO/EUVI and SOHO/LASCO observations, we show how the shape of the atypical structures outlines the shape of faint CME shock fronts, driven by flaring activities. The tethered prominences were imaged from their anchor at the solar surface out to several solar radii. The SDO/AIA 30.4, 17.1 and 19.3 nm emission clearly show how a direct link between the cool (104 - 105 K) filamentary emission from prominence material, and the filamentary structures emitting at coronal temperatures (> 106 K), is unmistakably present. The observed survival of these tethered systems out to the field of view of LASCO C3, establishes the likely origin of counter-streaming electrons associated with CMEs observed in interplanetary space (ICMEs). They also provide new insights for CME-initiation models associated with prominence eruptions. Our work highlights the uniqueness of eclipse observations in identifying the impact of transit events on large-scale coronal structures.

Track Structure Model for Radial Distributions of Electron Spectra and Event Spectra from High-Energy Ions

NASA Technical Reports Server (NTRS)

Cucinotta, F. A.; Katz, R.; Wilson, J. W.

1998-01-01

An analytic method is described for evaluating the average radial electron spectrum and the radial and total frequency-event spectrum for high-energy ions. For high-energy ions, indirect events make important contributions to frequency-event spectra. The method used for evaluating indirect events is to fold the radial electron spectrum with measured frequency-event spectrum for photons or electrons. The contribution from direct events is treated using a spatially restricted linear energy transfer (LET). We find that high-energy heavy ions have a significantly reduced frequency-averaged final energy (yF) compared to LET, while relativistic protons have a significantly increased yF and dose-averaged lineal energy (yD) for typical site sizes used in tissue equivalent proportional counters. Such differences represent important factors in evaluating event spectra with laboratory beams, in space- flight, or in atmospheric radiation studies and in validation of radiation transport codes. The inadequacy of LET as descriptor because of deviations in values of physical quantities, such as track width, secondary electron spectrum, and yD for ions of identical LET is also discussed.

Novel Nd 2WO 6-type Sm 2- xA xM 1- yB yO 6- δ (A = Ca, Sr; M = Mo, W; B = Ce, Ni) mixed conductors

NASA Astrophysics Data System (ADS)

Li, Qin; Thangadurai, Venkataraman

In the present work, we have explored novel Nd 2WO 6-type structure Sm 2- xA xM 1- yB yO 6- δ (A = Ca, Sr; M = Mo, W; B = Ce, Ni) as precursor for the development of solid oxide fuel cells (SOFCs) anodes. The formation of single-phase monoclinic structure was confirmed by powder X-ray diffraction (PXRD) for the A- and B-doped Sm 2MO 6 (SMO). Samples after AC measurements under wet H 2 up to 850 °C changed from Nd 2WO 6-type structure into Sm 2MoO 5 due to the reduction of Mo VI that was confirmed by PXRD and is consistent with literature. The electrical conductivity was determined using 2-probe AC impedance and DC method and was compared with 4-probe DC method. The total electrical conductivity obtained from these two different techniques was found to vary within the experimental error over the investigated temperature of 350-650 °C. Ionic and electronic conductivity were studied using electron-blocking electrodes technique. Among the samples studied, Sm 1.8Ca 0.2MoO 6- δ exhibits total conductivity of 0.12 S cm -1 at 550 °C in wet H 2 with an activation energy of 0.06 eV. Ca-doped SMO appears to be chemically stable against reaction with YSZ electrolyte at 800 °C for 24 h in wet H 2. The ionic transference number (t i) of Sm 1.9Ca 0.1MoO 6- δ in wet H 2 at 550 °C (pO 2 = 10 -25.5 atm) was found to be about 0.012 after subtraction of electrical lead resistance from the 2-probe AC data and showed predominate electronic conductors.

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

PubMed

Xie, Wangshen; Orozco, Modesto; Truhlar, Donald G; Gao, Jiali

2009-02-17

A recently proposed electronic structure-based force field called the explicit polarization (X-Pol) potential is used to study many-body electronic polarization effects in a protein, in particular by carrying out a molecular dynamics (MD) simulation of bovine pancreatic trypsin inhibitor (BPTI) in water with periodic boundary conditions. The primary unit cell is cubic with dimensions ~54 × 54 × 54 Å(3), and the total number of atoms in this cell is 14281. An approximate electronic wave function, consisting of 29026 basis functions for the entire system, is variationally optimized to give the minimum Born-Oppenheimer energy at every MD step; this allows the efficient evaluation of the required analytic forces for the dynamics. Intramolecular and intermolecular polarization and intramolecular charge transfer effects are examined and are found to be significant; for example, 17 out of 58 backbone carbonyls differ from neutrality on average by more than 0.1 electron, and the average charge on the six alanines varies from -0.05 to +0.09. The instantaneous excess charges vary even more widely; the backbone carbonyls have standard deviations in their fluctuating net charges from 0.03 to 0.05, and more than half of the residues have excess charges whose standard deviation exceeds 0.05. We conclude that the new-generation X-Pol force field permits the inclusion of time-dependent quantum mechanical polarization and charge transfer effects in much larger systems than was previously possible.

Theoretical simulations of the structural stabilities, elastic, thermodynamic and electronic properties of Pt3Sc and Pt3Y compounds

NASA Astrophysics Data System (ADS)

Boulechfar, R.; Khenioui, Y.; Drablia, S.; Meradji, H.; Abu-Jafar, M.; Omran, S. Bin; Khenata, R.; Ghemid, S.

2018-05-01

Ab-initio calculations based on density functional theory have been performed to study the structural, electronic, thermodynamic and mechanical properties of intermetallic compounds Pt3Sc and Pt3Y using the full-potential linearized augmented plane wave(FP-LAPW) method. The total energy calculations performed for L12, D022 and D024 structures confirm the experimental phase stability. Using the generalized gradient approximation (GGA), the values of enthalpies formation are -1.23 eV/atom and -1.18 eV/atom for Pt3Sc and Pt3Y, respectively. The densities of states (DOS) spectra show the existence of a pseudo-gap at the Fermi level for both compounds which indicate the strong spd hybridization and directing covalent bonding. Furthermore, the density of states at the Fermi level N(EF), the electronic specific heat coefficient (γele) and the number of bonding electrons per atom are predicted in addition to the elastic constants (C11, C12 and C44). The shear modulus (GH), Young's modulus (E), Poisson's ratio (ν), anisotropy factor (A), ratio of B/GH and Cauchy pressure (C12-C44) are also estimated. These parameters show that the Pt3Sc and Pt3Y are ductile compounds. The thermodynamic properties were calculated using the quasi-harmonic Debye model to account for their lattice vibrations. In addition, the influence of the temperature and pressure was analyzed on the heat capacities (Cp and Cv), thermal expansion coefficient (α), Debye temperature (θD) and Grüneisen parameter (γ).

Synthesis, DFT calculations, electronic structure, electronic absorption spectra, natural bond orbital (NBO) and nonlinear optical (NLO) analysis of the novel 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6] naphthyridine-6(5H),8-dione (MBCND)

NASA Astrophysics Data System (ADS)

Halim, Shimaa Abdel; Ibrahim, Magdy A.

2017-02-01

New derivative of heteroannulated chromone identified as 5-methyl-8H-benzo[h]chromeno[2,3-b][1,6]naphthyridine-6(5H),8-dione (5, MBCND) was easily and efficiently synthesized from DBU catalyzed condensation reaction of 2-aminochromone-3-carboxaldehyde (1) with 4-hydroxy-1-methylquinolin-2(1H)-one (2). The same product 5 was isolated from condensation reaction of aldeyde 1 with 3-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-3-oxopropanoic acid (3) or ethyl 4-(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-2,4-dioxobutanoate (4). Structure of compound (5, MBCND) was deduced based on their elemental analyses and spectral data (IR, 1H NMR and mass spectra). Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory have been carried out to investigate the equilibrium geometry of the novel compound (5, MBCND). Moreover, total energy, energy of HOMO and LUMO and Mullikan atomic charges were calculated. In addition, the dipole moment, theoretical study of the electronic structure, nonlinear optical properties (NLO), and natural bonding orbital (NBO) analysis and orientation have been performed and discussed. Also the electronic absorption spectra were measured in polar (methanol) as well as non polar (dioxane) solvents and the assignment of the observed bands has been discussed by TD-DFT calculations. The correspondences between calculated and experimental transitions energies are satisfactory.

High-voltage electric-field-induced growth of aligned ``cow-nipple-like'' submicro-nano carbon isomeric structure via chemical vapor deposition

NASA Astrophysics Data System (ADS)

Liao, Chengwei; Zhang, Yupeng; Pan, Chunxu

2012-12-01

In this study, a novel vertically aligned carbon material, named "cow-nipple-like" submicro-nano carbon isomeric structure, was synthesized by the thermal decomposition of C2H2 in a chemical-vapor deposition system with a high-voltage external electric field. The microstructures were characterized by using scanning electron microscopy, high-resolution transmission electron microscopy, and Raman spectroscopy, respectively. The results revealed that (1) the total height of the carbon isomeric structure was in a rang of 90-250 nm; (2) the carbon isomeric structure consisted of a submicro- or nano-sized hemisphere carbon ball with 30-120 nm in diameter at the bottom and a vertically grown carbon nanotube with 10-40 nm in diameter upon the carbon ball; (3) there was a sudden change in diameter at the junction of the carbon ball and carbon nanotube. In addition, the carbon isomeric structure showed an excellent controllability, that is, the density, height, and diameter could be controlled effectively by adjusting the precursor ferrocene concentration in the catalytic solution and C2H2 ventilation time. A possible growth model was proposed to describe the formation mechanism, and a theoretic calculation was carried out to discuss the effect of high-voltage electric field upon the growth of the carbon isomeric structure.

X-Ray Photoelectron Spectroscopy Study of the Heating Effects on Pd/6H-SiC Schottky Structure

NASA Technical Reports Server (NTRS)

Chen, Liang-Yu; Hunter, Gary W.; Neudeck, Philip G.; Knight, Dak

1998-01-01

X-ray photoelectron spectroscopy is used to study the effects of heat treatment on the Pd/6H-SiC Schottky diode structure. After heating the structure at 425 C for 140 h, a very thin surface layer of PdO mixed with SiO(x) formed on the palladium surface of the Schottky structure. Heat treatment promoted interfacial diffusion and reaction which significantly broadened the interfacial region. In the interfacial region, the palladium concentration decreases with depth, and the interfacial products are Pd(x)Si (x = 1,2,3,4). In the high Pd concentration regions, Pd4Si is the major silicide component while gr and Pd2Si are major components in the low Pd concentration region. At the center of the interface, where the total palladium concentration equals that of silicon, the concentrations of palladium associated with various palladium silicides (Pd(x)Si, x= 1,2,3,4) are approximately equal. The surface passivation layer composed of PdO and SiO, may significantly affect the electronic and catalytic properties of the surface of the Schottky diode which plays a major role in gas detection. The electronic properties of the Schottky structure may be dominated by a (Pd+Pd(x)Si)/SiC interface. In order to stabilize the properties of the Schottky structure the surface and interface diffusion and reactions must be controlled.

Electron acoustic-Langmuir solitons in a two-component electron plasma

NASA Astrophysics Data System (ADS)

McKenzie, J. F.

2003-04-01

We investigate the conditions under which ‘high-frequency’ electron acoustic Langmuir solitons can be constructed in a plasma consisting of protons and two electron populations: one ‘cold’ and the other ‘hot’. Conservation of total momentum can be cast as a structure equation either for the ‘cold’ or ‘hot’ electron flow speed in a stationary wave using the Bernoulli energy equations for each species. The linearized version of the governing equations gives the dispersion equation for the stationary waves of the system, from which follows the necessary but not sufficient conditions for the existence of soliton structures; namely that the wave speed must be less than the acoustic speed of the ‘hot’ electron component and greater than the low-frequency compound acoustic speed of the two electron populations. In this wave speed regime linear waves are ‘evanescent’, giving rise to the exponential growth or decay, which readily can give rise to non-linear effects that may balance dispersion and allow soliton formation. In general the ‘hot’ component must be more abundant than the ‘cold’ one and the wave is characterized by a compression of the ‘cold’ component and an expansion in the ‘hot’ component necessitating a potential dip. Both components are driven towards their sonic points; the ‘cold’ from above and the ‘hot’ from below. It is this transonic feature which limits the amplitude of the soliton. If the ‘hot’ component is not sufficiently abundant the window for soliton formation shrinks to a narrow speed regime which is quasi-transonic relative to the ‘hot’ electron acoustic speed, and it is shown that smooth solitons cannot be constructed. In the special case of a very cold electron population (i.e. ‘highly supersonic’) and the other population being very hot (i.e. ‘highly subsonic’) with adiabatic index 2, the structure equation simplifies and can be integrated in terms of elementary transcendental functions that provide the fully non-linear counterpart to the weakly non-linear sech(2) -type solitons. In this case the limiting soliton is comprised of an infinite compression in the cold component, a weak rarefaction in the ‘hot’ electrons and a modest potential dip.

Effective collision strengths for fine-structure forbidden transitions among the 3s^23p^3 levels of K V

NASA Astrophysics Data System (ADS)

Bell, Kenneth; Wilson, Nigel

2001-05-01

Electron temperatures and densities are difficult to determine in many astrophysical plasmas. However, it is well known that diagnostics on forbidden line intensity ratios for ions in the phosphorous isoelectronic sequence are of great importance in astrophysics, particularly for nebulae. A key element in the analysis is highly accurate atomic data. In this work we extend the earlier calculations of Butler, Zeippen and Le Bourlot (Astron. Astrophys. 203 189 (1988)) on electron scattering by K v. We have obtained effective collision strengths for a wide range of electron temperatures using the R-matrix method. Twenty-two LS target eigenstates are included in the expansion of the total wavefunction, consisting of the seven n=3 states with configuration 3s^23p^3 and 3s3p^4, twelve n=3 states with configuration 3s^23p^23d, and three n=4 states with configuration 3s^23p^24s. The fine-structure collision strengths have been obtained by transforming to a jj-coupling scheme using the JAJOM program of Saraph (Comp. Phys. Commun. 15 247 (1978)) and have been determined at a sufficiently fine energy mesh to delineate properly the resonance structure. Results for both collision strengths and for effective collision strengths will be presented at the conference and comparison will be made with the earlier work.

Ab-initio study of C15-type Laves phase superconductor LaRu2

NASA Astrophysics Data System (ADS)

Kholil, Md. Ibrahim; Islam, Md. Shahinur; Rahman, Md. Atikur

2017-01-01

Structural, elastic, electronic, optical, thermodynamic, and superconducting properties of the Laves phase superconductor LaRu2 with Tc 1.63 K were investigated using the first-principles calculations for the first time. The corresponding evaluated structural parameters are in good agreement with the available theoretical values. The different elastic properties like as, elastic constants, bulk modulus B, shear modulus G, Young's modulus E, and Poisson ratio ν were calculated using the Voigt-Reuss-Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh's ratio. The band structure and Cauchy pressure shows that the material behaves metallic nature. The calculated total density of state is 6.80 (electrons/eV) of LaRu2. The optical properties such as reflectivity, absorption spectrum, refractive index, dielectric function, conductivity, and energy loss spectrum are also calculated. The photoconductivity reveals the metallic nature of LaRu2 and absorption coefficient is good in the infrared region. The evaluated density and Debye temperature are 9.55 gm/cm3 and 110.51 K, respectively. In addition, the study of thermodynamic properties like as minimum thermal conductivity, melting temperature, and Dulong-Petit limit are 0.26 (Wm-1 K-1), 1,471.65 K, and 74.80 (J/mole K), respectively. Finally, the investigated electron-phonon coupling constant is 0.66 of LaRu2 superconductor.

Sub-Auroral Polarization Stream (SAPS) Events Under Non-storm Conditions

NASA Astrophysics Data System (ADS)

Sazykin, S. Y.; Coster, A. J.; Huba, J.; Spiro, R. W.; Baker, J. B.; Kunduri, B.; Ruohoniemi, J. M.; Erickson, P. J.; Wolf, R.

2017-12-01

The occurrence of Sub-Auroral Polarization Stream, or SAPS, structures, defined here as latitudinally narrow channels of enhanced westward plasma convection in the evening ionosphere equatorward of the auroral electron precipitation boundary, is most dramatic during geomagnetic storms. However, SAPS-like structures known as Polarization Jets or SAIDs (Sub-Auroral Ion Drift events) are also frequently observed during non-storm conditions, typically during periods of isolated substorm activity or during bursts of enhanced convection associated with southward IMF Bz component. This paper presents results from data analysis and numerical simulations of several SAPS/SAID events observed during non-storm conditions. We use convection velocity measurements from the mid-latitude chain of SuperDARN radars and cross-track drift meter data from DMSP spacecraft to identify SAPS/SAID and to characterize their structure and temporal evolution. DMSP topside ion density data and high-resolution ground-based GPS total electron content (TEC) maps are used to determine the ionospheric and plasmaspheric morphology of SAPS regions. DMSP electron precipitation data are used to determine auroral boundaries. We also present simulation results of the chosen event intervals obtained with the SAMI3-RCM ionosphere-magnetosphere coupled model. Observational results are analyzed to identify systematic differences between non-storm SAPS/SAID and the picture that has emerged based on previous storm time studies. Simulation results are used to provide physical interpretation of these differences.

Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations

NASA Astrophysics Data System (ADS)

Benlamari, S.; Bendjeddou, H.; Boulechfar, R.; Amara Korba, S.; Meradji, H.; Ahmed, R.; Ghemid, S.; Khenata, R.; Omran, S. Bin

2018-03-01

A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange–correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew–Wang (PW) and the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof (PBE) are used. The three independent elastic constants (C 11, C 12, and C 44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a 0), bulk modulus (B 0), and its pressure derivative ({B}0^{\\prime }) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.

Forecasting the Appearance and Evolution of Ionospheric Irregularities and Structures: Their Effects on AF Systems

DTIC Science & Technology

2015-08-21

building (right) hosting the electronic unit, USB power sully and the wireless network . Figure 48. Ionosonde Field Site at Maseno, Kenya Figure 49... wireless 3G network . Continuous access to the system requires regular purchasing of data bundles. Web data repository Boston College has also...support of ionospheric instruments that have been deployed around the world in support of the SCINDA and LISN Networks . 15. SUBJECT TERMS Total

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

Ostapenko, Marina G., E-mail: artifakt@ispms.tsc.ru; Meisner, Ludmila L., E-mail: llm@ispms.tsc.ru; Lotkov, Aleksandr I., E-mail: lotkov@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru

In the work, we study the mechanisms of structural phase state formation in NiTi surface layers after low-energy pulsed electron beam irradiation depending on the electron beam energy density. It is revealed that after electron beam treatment of the NiTi specimens at energy densities E{sub 1} = 15 J/cm{sup 2}, E{sub 2} = 20 J/cm{sup 2}, and E{sub 3} = 30 J/cm{sup 2}, a series of effects is observed: the absence of the Ti2Ni phase and the presence of new peaks correspond to the B19′ martensite phase with monoclinic structure. Estimation of the relative volume content of the B2 andmore » B19′ phases from the total intensity of their peaks shows that the percentage of the martensite phase increases from ∼5 vol.% in the NiTi specimen irradiated at E{sub 1} = 15 J/cm{sup 2} to ∼80 vol.% in the NiTi specimen irradiated at E{sub 3} = 30 J/cm{sup 2}. It is found that in the NiTi specimens irradiated at E ≤ 20 J/cm{sup 2}, the layer that contains a martensite phase resides not on the surface but at some depth from it.« less

Analysis of Ni-HYDRIDE Thin Film after Surface Plasmon Generation by Laser Technique

NASA Astrophysics Data System (ADS)

Violante, V.; Castagna, E.; Sibilia, C.; Paoloni, S.; Sarto, F.

2005-12-01

A nickel hydride thin film was studied by the attenuated total reflection method. The differences in behavior between a "black" film, and a pure nickel film "blank," are shown. The black nickel hydride film has been obtained by a short electrolysis with 1 M Li2SO4 electrolyte in light water, A shift in the minimum of the observed reflected light occurs, together with a change in the minimum shape (i.e. its half-height width increases). These two phenomenon are due to the change in the electronic band structure of the metal induced by electrons added to the lattice by hydrogen. The change of the electronic structure, revealed by the laser coupling conditions, leads us to consider that a hydride phase was created. Both the blank (not hydrogenated) and black (hydrogenated) specimens were taken under He-Ne laser beam at the reflectance minimum angle for about three hours. A SIMS analysis was also implemented to reveal differences in the isotopic composition of Cu, as marker element between the blank and black films, in order to study the coupled effect of electrolysis and plasmon-polariton excitation on LENR processes in condensed matter.

Effects of cure temperature, electron radiation, and thermal cycling on P75/930 composites

NASA Technical Reports Server (NTRS)

Funk, Joan G.

1990-01-01

Graphite/epoxy composites are candidates for future space structures due to high stiffness and dimensional stability requirements of these structures. Typical graphite/epoxy composites are brittle and have high residual stresses which often result in microcracking during the thermal cycling typical of the space environment. Composite materials used in geosynchronous orbit applications will also be exposed to high levels of radiation. The purpose of the present study was to determine the effects of cure temperature and radiation exposure on the shear strength and thermal cycling-induced microcrack density of a high modulus, 275 F cure epoxy, P75/930. The results from the P75/930 are compared to previously reported data on P75/934 and T300/934 where 934 is a standard 350 F cure epoxy. The results of this study reveal that P75/930 is significantly degraded by total doses of electron radiation greater than 10(exp 8) rads and by thermally cycling between -250 F and 150 F. The P75/930 did not have improved microcrack resistance over the P75/934, and the 930 resin system appears to be more sensitive to electron radiation-induced degradation than the 934 resin system.

Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnGa

NASA Astrophysics Data System (ADS)

Zelený, Martin; Straka, Ladislav; Sozinov, Alexei; Heczko, Oleg

2016-12-01

The ab initio electronic structure calculations of the Ni2MnGa alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double layers, i.e., oppositely oriented nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. It exhibits the lowest occupation of density of states at the Fermi level. The total energy 1.98 meV/atom below the energy of nonmodulated martensite is achieved within structural relaxation by shifting Mn and Ga atoms at the nanotwin boundaries. The same atomic shift can also be found in other martensitic nanotwinned or modulated structures such as 10M and 14M, which indicates the importance of the nanotwin double layer for the stability of these structures. Our discovery shows that the nanotwinning or modulation is a natural property of low-temperature martensitic phases in Ni-Mn-Ga alloys.

Dynamically assisted Schwinger effect beyond the spatially-uniform-field approximation

NASA Astrophysics Data System (ADS)

Aleksandrov, I. A.; Plunien, G.; Shabaev, V. M.

2018-06-01

We investigate the phenomenon of electron-positron pair production from vacuum in the presence of a strong electric field superimposed by a weak but fast varying pulse which substantially increases the total particle yield. We employ a nonperturbative numerical technique and perform the calculations beyond the spatially-uniform-field approximation, i.e., dipole approximation, taking into account the coordinate dependence of the fast component. The analysis of the main characteristics of the pair-production process (momentum spectra of particles and total amount of pairs) reveals a number of important features which are absent within the previously used approximation. In particular, the structure of the momentum distribution is modified both qualitatively and quantitatively, and the total number of pairs created as well as the enhancement factor due to dynamical assistance become significantly smaller.

Electronic Health Record Portal Adoption: a cross country analysis.

PubMed

Tavares, Jorge; Oliveira, Tiago

2017-07-05

This study's goal is to understand the factors that drive individuals to adopt Electronic Health Record (EHR) portals and to estimate if there are differences between countries with different healthcare models. We applied a new adoption model using as a starting point the extended Unified Theory of Acceptance and Use of Technology (UTAUT2) by incorporating the Concern for Information Privacy (CFIP) framework. To evaluate the research model we used the partial least squares (PLS) - structural equation modelling (SEM) approach. An online questionnaire was administrated in the United States (US) and Europe (Portugal). We collected 597 valid responses. The statistically significant factors of behavioural intention are performance expectancy ([Formula: see text] total  = 0.285; P < 0.01), effort expectancy ([Formula: see text] total  = 0.160; P < 0.01), social influence ([Formula: see text] total  = 0.198; P < 0.01), hedonic motivation ([Formula: see text] total  = -0.141; P < 0.01), price value ([Formula: see text] total  = 0.152; P < 0.01), and habit ([Formula: see text] total  = 0.255; P < 0.01). The predictors of use behaviour are habit ([Formula: see text] total  = 0.145; P < 0.01), and behavioural intention ([Formula: see text] total  = 0.480; P < 0.01). Social influence, hedonic motivation, and price value are only predictors in the US group. The model explained 53% of the variance in behavioural intention and 36% of the variance in use behaviour. Our study identified critical factors for the adoption of EHR portals and significant differences between the countries. Confidentiality issues do not seem to influence acceptance. The EHR portals usage patterns are significantly higher in US compared to Portugal.

Phase transition studies of germanium to 1. 25 Mbar

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

Vohra, Y.K.; Brister, K.E.; Desgreniers, S.

1986-05-05

New phase transitions in Ge were observed by energy-dispersive x-ray diffraction techniques for pressures up to 125 GPa (1.25 Mbar) as follows: the ..beta..-Sn structure to the simple hexagonal (sh) phase at 75 +- 3 GPa and to the double hexagonal close-packed structure (dhcp) at 102 +- 5 GPa. These are the highest pressures for which a crystalline structure change has been directly observed in any material by x-ray diffraction. Total-energy pseudopotential calculations predict 84 +- 10 GPa for the ..beta..-Sn to sh phase transition and 105 +- 21 GPa for sh to hcp (not dhcp) transition. The role ofmore » 3d core electrons in increasing the transformation pressures in Ge, as compared to Si, is emphasized.« less

Band-offset-induced lateral shift of valley electrons in ferromagnetic MoS2/WS2 planar heterojunctions

NASA Astrophysics Data System (ADS)

Ghadiri, Hassan; Saffarzadeh, Alireza

2018-03-01

Low-energy coherent transport and a Goos-Hänchen (GH) lateral shift of valley electrons in planar heterojunctions composed of normal MoS2 and ferromagnetic WS2 monolayers are theoretically investigated. Two types of heterojunctions in the forms of WS2/MoS2/WS2 (type-A) and MoS2/WS2/MoS2 (type-B) with incident electrons in the MoS2 region are considered in which the lateral shift of electrons is induced by band alignments of the two constituent semiconductors. It is shown that the type-A heterojunction can act as an electron waveguide due to electron confinement between the two WS2/MoS2 interfaces which cause the incident electrons with an appropriate incidence angle to propagate along the interfaces. In this case, the spin- and valley-dependent GH shifts of totally reflected electrons from the interface lead to separated electrons with distinct spin-valley indexes after traveling a sufficiently long distance. In the type-B heterojunction, however, transmission resonances occur for incident electron beams passing through the structure, and large spin- and valley-dependent lateral shift values in propagating states can be achieved. Consequently, the transmitted electrons are spatially well-separated into electrons with distinct spin-valley indexes. Our findings reveal that the planar heterojunctions of transition metal dichalcogenides can be utilized as spin-valley beam filters and/or splitters without external gating.

RADIO DIAGNOSTICS OF ELECTRON ACCELERATION SITES DURING THE ERUPTION OF A FLUX ROPE IN THE SOLAR CORONA

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

Carley, Eoin P.; Gallagher, Peter T.; Vilmer, Nicole, E-mail: eoin.carley@obspm.fr

Electron acceleration in the solar corona is often associated with flares and the eruption of twisted magnetic structures known as flux ropes. However, the locations and mechanisms of such particle acceleration during the flare and eruption are still subject to much investigation. Observing the exact sites of particle acceleration can help confirm how the flare and eruption are initiated and how they evolve. Here we use the Atmospheric Imaging Assembly to analyze a flare and erupting flux rope on 2014 April 18, while observations from the Nançay Radio Astronomy Facility allow us to diagnose the sites of electron acceleration duringmore » the eruption. Our analysis shows evidence of a pre-formed flux rope that slowly rises and becomes destabilized at the time of a C-class flare, plasma jet, and the escape of ≳75 keV electrons from the rope center into the corona. As the eruption proceeds, continued acceleration of electrons with energies of ∼5 keV occurs above the flux rope for a period over 5 minutes. At the flare peak, one site of electron acceleration is located close to the flare site, while another is driven by the erupting flux rope into the corona at speeds of up to 400 km s{sup −1}. Energetic electrons then fill the erupting volume, eventually allowing the flux rope legs to be clearly imaged from radio sources at 150–445 MHz. Following the analysis of Joshi et al. (2015), we conclude that the sites of energetic electrons are consistent with flux rope eruption via a tether cutting or flux cancellation scenario inside a magnetic fan-spine structure. In total, our radio observations allow us to better understand the evolution of a flux rope eruption and its associated electron acceleration sites, from eruption initiation to propagation into the corona.« less

Electronic and elastic properties of new semiconducting oP(12)-type RuB(2) and OsB(2).

PubMed

Hao, Xianfeng; Xu, Yuanhui; Gao, Faming

2011-03-30

Using first-principles total energy calculations we investigate the structural, elastic and electronic properties of new hypothetical oP(12)-type phase RuB(2) and OsB(2). The calculations indicate that the oP(12)-type phase RuB(2) and OsB(2) are thermodynamically and mechanically stable. Remarkably, the new phases RuB(2) and OsB(2) are predicted to be semiconductors, and the appearance of band gaps is ascribed to the enhanced B-B covalent hybridization. Compared to metallic oP(6)-type RuB(2) and OsB(2) phases, the new phases possess similar mechanical properties and hardness. The combination of the probability of tunable electronic properties, strong stiffness and high hardness make RuB(2) and OsB(2) attractive and interesting for advanced applications. © 2011 IOP Publishing Ltd

RHEED-TRAXS as a tool for in-situ stoichiometry control.

NASA Astrophysics Data System (ADS)

Chandril, Sandeep; Keenan, Cameron; Myers, Thomas; Lederman, David

2008-03-01

RHEED-total reflection x-ray spectroscopy (-TRAXS) is an in-situ chemical and structural characterization technique which is highly surface sensitive. This consists of a grazing-angle electron beam from which characteristic x-rays from the sample are measured also at grazing angles. We have demonstrated that monolayer sensitivity in Y and Mn films on GaN can be achieved. We have also developed a theoretical model for the angular dependence of the x-ray Kα peaks for the thin films, based on Parratt's formalism for x-ray reflectivity and the electron trajectory simulation software CASINO, to correct for grazing angle electron beam as a source for x-rays. As the angular dependence is highly dependent upon the film thickness and the smoothness of the film, it can be used to determine the deposition rate of individual elements as well as the interface chemical roughness

Conversion electron measurements of 195Au using ICEBall for Nuclear Structure and Astrophysics at the University of Notre Dame

NASA Astrophysics Data System (ADS)

Battaglia, Anthony; Tan, Wanpeng; Aprahamian, Ani; Bauder, William; Casarella, Clark; Gurdal, Gulhan; Long, Alexander; Nystrom, Andrew; Siegl, Kevin; Smith, Karl; Smith, Mallory

2013-10-01

The Internal Conversion Electron Ball Array (ICEBall) consists of six Si(Li) detectors and it was recently re-comissioned at the University of Notre Dame Nuclear Science Laboratory for spectroscopic studies of heavy nuclei. For the commissioning experiment, a 16 MeV bunched proton beam was used from the FN Tandem for a (p,2n) reaction to populate low spin states of 195Au. Both conversion electrons and gamma-rays were detected in coincidence between ICEBall and a single high-purity germanium detector. A total of 14 conversion coeffcients were measured. The results will be presented and compared to previous results. This work was supported by the National Science Foundation under contract number NSF PHY-1068192. M.P. Metlay, J.X. Saladin, I.Y. Lee, and O. Dietzsch, Nucl. Instrum. Meth. A, 336, 162 (1993).

Crystal growth of device quality GaAs in space

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.

1985-01-01

The present program has been aimed at solving the fundamental and technological problems associated with Crystal Growth of Device Quality in Space. The initial stage of the program was devoted strictly to ground-based research. The unsolved problems associated with the growth of bulk GaAs in the presence of gravitational forces were explored. Reliable chemical, structural and electronic characterization methods were developed which would permit the direct relation of the salient materials parameters (particularly those affected by zero gravity conditions) to the electronic characteristics of single crystal GaAs, in turn to device performance. These relationships are essential for the development of optimum approaches and techniques. It was concluded that the findings on elemental semiconductors Ge and Si regarding crystal growth, segregation, chemical composition, defect interactions, and materials properties-electronic properties relationships are not necessarily applicable to GaAs (and to other semiconductor compounds). In many instances totally unexpected relationships were found to prevail.

Interfacial Structure and Chemistry of GaN on Ge(111)

NASA Astrophysics Data System (ADS)

Zhang, Siyuan; Zhang, Yucheng; Cui, Ying; Freysoldt, Christoph; Neugebauer, Jörg; Lieten, Ruben R.; Barnard, Jonathan S.; Humphreys, Colin J.

2013-12-01

The interface of GaN grown on Ge(111) by plasma-assisted molecular beam epitaxy is resolved by aberration corrected scanning transmission electron microscopy. A novel interfacial structure with a 5∶4 closely spaced atomic bilayer is observed that explains why the interface is flat, crystalline, and free of GeNx. Density functional theory based total energy calculations show that the interface bilayer contains Ge and Ga atoms, with no N atoms. The 5∶4 bilayer at the interface has a lower energy than a direct stacking of GaN on Ge(111) and enables the 5∶4 lattice-matching growth of GaN.

Spatial Structure of Large-Scale Plasma Density Perturbations HF-Induced in the Ionospheric F 2 Region

NASA Astrophysics Data System (ADS)

Frolov, V. L.; Komrakov, G. P.; Glukhov, Ya. V.; Andreeva, E. S.; Kunitsyn, V. E.; Kurbatov, G. A.

2016-07-01

We consider the experimental results obtained by studying the large-scale structure of the HF-disturbed ionospheric region. The experiments were performed using the SURA heating facility. The disturbed ionospheric region was sounded by signals radiated by GPS navigation satellite beacons as well as by signals of low-orbit satellites (radio tomography). The results of the experiments show that large-scale plasma density perturbations induced at altitudes higher than the F2 layer maximum can contribute significantly to the measured variations of the total electron density and can, with a certain arrangement of the reception points, be measured by the GPS sounding method.

Development of the surface-sensitive soft x-ray absorption fine structure measurement technique for the bulk insulator

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

Yonemura, Takumi, E-mail: yonemura-takumi@sei.co.jp; Iihara, Junji; Uemura, Shigeaki

We have succeeded in measuring X-ray absorption fine structure (TEY-XAFS) spectra of insulating plate samples by total electron yield. The biggest problem is how to suppress the charge-up. We have attempted to deposit a gold stripe electrode on the surface and obtained a TEY-XAFS spectrum. This indicates that the metal stripe electrode is very useful in the TEY-XAFS measurement of the insulating plate samples. In the detailed analysis, we have found that the effective area for suppressing charge-up was approximately 120 μm from the edge of the electrode.

Rhizospheric effects on the microbial community of e-waste-contaminated soils using phospholipid fatty acid and isoprenoid glycerol dialkyl glycerol tetraether analyses.

PubMed

Song, Mengke; Cheng, Zhineng; Luo, Chunling; Jiang, Longfei; Zhang, Dayi; Yin, Hua; Zhang, Gan

2018-04-01

We performed the study of rhizospheric effects on soil microbial community structure, including bacteria, fungi, actinomycete, and archaea, at an electronic waste (e-waste) recycling site by analyzing the phospholipid fatty acid (PLFA) and isoprenoid glycerol dialkyl glycerol tetraether (GDGT) contents. By comparing PLFA and isoprenoid GDGT profiles of rhizospheric and surrounding bulk soils of 11 crop species, we observed distinct microbial community structures. The total PLFA concentration was significantly higher in rhizospheric soils than in non-rhizospheric soils, whereas no obvious difference was found in the total isoprenoid GDGT concentrations. The microbial community structure was also different, with higher ratios of fungal-to-bacterial PLFAs (F/B) and lower relative abundance of Gram-positive bacteria in rhizospheric soils. The extent of rhizospheric effects varied among plant species, and Colocasia esculenta L. had the greatest positive effects on the total microbial biomass. Dissolved organic carbon and pH were the main environmental factors affecting the microbial community represented by PLFAs, while the archaeal community was influenced by copper and zinc in all soils. These results offer a comprehensive view of rhizospheric effects on microbes in heavy metal and persistent organic pollutant co-contaminated soil, and provide fundamental knowledge regarding microbial ecology in e-waste-contaminated soils.

Mechanism for circularization of linear DNAs: circular parvovirus MVM DNA is formed by a "noose" sliding in a "lasso"-like DNA structure.

PubMed

Bratosin, S; Laub, O; Tal, J; Aloni, Y

1979-09-01

During an electron-microscopic survey with the aim of identifying the parvovirus MVM transcription template, we observed previously unidentified structures of MVM DNA in lysates of virus-infected cells. These included double-stranded "lasso"-like structures and relaxed circles. Both structures were of unit length MVM DNA, indicating that they were not intermediates formed during replication; they each represented about 5% of the total nuclear MVM DNA. The proportion of these structures was unchanged after digestion with sodium dodecyl sulfate/Pronase and RNase and after mild denaturation treatment. Cleavage of the "lasso" structures with EcoRI restriction endonuclease indicated that the "noose" part of the "lasso" structure is located on the 5' side of the genomic single-stranded MVM DNA. A model is presented for the molecular nature of the circularization process of MVM DNA in which the "lasso" structures are identified as intermediates during circle formation. This model proposes a mechanism for circularization of linear DNAs.

Real-time observation of cascaded electronic relaxation processes in p-Fluorotoluene

NASA Astrophysics Data System (ADS)

Hao, Qiaoli; Deng, Xulan; Long, Jinyou; Wang, Yanmei; Abulimiti, Bumaliya; Zhang, Bing

2017-08-01

Ultrafast electronic relaxation processes following two photoexcitation of 400 nm in p-Fluorotoluene (pFT) have been investigated utilizing time-resolved photoelectron imaging coupled with time-resolved mass spectroscopy. Cascaded electronic relaxation processes started from the electronically excited S2 state are directly imaged in real time and well characterized by two distinct time constants of 85 ± 10 fs and 2.4 ± 0.3 ps. The rapid component corresponds to the lifetime of the initially excited S2 state, including the structure relaxation from the Franck-Condon region to the conical intersection of S2/S1 and the subsequent internal conversion to the highly excited S1 state. While, the slower relaxation constant is attributed to the further internal conversion to the high levels of S0 from the secondarily populated S1 locating in the channel three region. Moreover, dynamical differences with benzene and toluene of analogous structures, including, specifically, the slightly slower relaxation rate of S2 and the evidently faster decay of S1, are also presented and tentatively interpreted as the substituent effects. In addition, photoelectron kinetic energy and angular distributions reveal the feature of accidental resonances with low-lying Rydberg states (the 3p, 4s and 4p states) during the multi-photon ionization process, providing totally unexpected but very interesting information for pFT.

Optimizing the design of nanostructures for improved thermal conduction within confined spaces

PubMed Central

2011-01-01

Maintaining constant temperature is of particular importance to the normal operation of electronic devices. Aiming at the question, this paper proposes an optimum design of nanostructures made of high thermal conductive nanomaterials to provide outstanding heat dissipation from the confined interior (possibly nanosized) to the micro-spaces of electronic devices. The design incorporates a carbon nanocone for conducting heat from the interior to the exterior of a miniature electronic device, with the optimum diameter, D0, of the nanocone satisfying the relationship: D02(x) ∝ x1/2 where x is the position along the length direction of the carbon nanocone. Branched structure made of single-walled carbon nanotubes (CNTs) are shown to be particularly suitable for the purpose. It was found that the total thermal resistance of a branched structure reaches a minimum when the diameter ratio, β* satisfies the relationship: β* = γ-0.25bN-1/k*, where γ is ratio of length, b = 0.3 to approximately 0.4 on the single-walled CNTs, b = 0.6 to approximately 0.8 on the multiwalled CNTs, k* = 2 and N is the bifurcation number (N = 2, 3, 4 ...). The findings of this research provide a blueprint in designing miniaturized electronic devices with outstanding heat dissipation. PACS numbers: 44.10.+i, 44.05.+e, 66.70.-f, 61.48.De PMID:21711953

Structure and magnetic properties of Fe12X clusters

NASA Astrophysics Data System (ADS)

Gutsev, G. L.; Johnson, L. E.; Belay, K. G.; Weatherford, C. A.; Gutsev, L. G.; Ramachandran, B. R.

2014-02-01

The electronic and geometrical structures of a Fe12X family of binary clusters Fe12Al, Fe12Sc, Fe12Ti, Fe12V, Fe12Cr, Fe12Mn, Fe12Co, Fe12Ni, Fe12Cu, Fe12Zn, Fe12Y, Fe12Zr, Fe12Nb, Fe12Mo, Fe12Tc, Fe12Ru, Fe12Rh, Fe12Pd, Fe12Ag, Fe12Cd, and Fe12Gd are studied using density functional theory within generalized gradient approximation. It is found that the geometrical structures corresponding to the lowest total energy states found for the Fe12X clusters possess icosahedral shape with the substituent atom occupying the central or a surface site. The only exception presents Fe12Nb where a squeezed cage structure is the energetically most favorable. The substitution of an atom in the Fe13 cluster results in the decrease of its total spin magnetic moment of 44 μB, except for Fe12Mn and Fe12Gd. The Fe12X clusters are more stable than the parent Fe13 cluster when X = Al, Sc, Ti, V, Co, Y, Zr, Nb, Mo, Tc, Ru, and Rh.

Conformational, electronic, and spectroscopic characterization of isophthalic acid (monomer and dimer structures) experimentally and by DFT

NASA Astrophysics Data System (ADS)

Bardak, F.; Karaca, C.; Bilgili, S.; Atac, A.; Mavis, T.; Asiri, A. M.; Karabacak, M.; Kose, E.

2016-08-01

Isophthalic acid (C6H4(CO2H)2) is a noteworthy organic compound widely used in coating and synthesis of resins and the production of commercially important polymers such as drink plastic bottles. The effects of isophthalic acid (IPA) on human health, toxicology, and biodegradability are the main focus of many researchers. Because structural and spectroscopic investigation of molecules provides a deep understanding of interactional behaviors of compounds, this study stands for exploring those features. Therefore, the spectroscopic, structural, electronic, and thermodynamical properties of IPA were thoroughly studied in this work experimentally using UV-Vis, 1H and 13C NMR, FT-IR, FT-Raman and theoretically via DFT and TD-DFT calculations. The UV-Vis absorption spectrum in water was taken in the region 200-400 nm. The NMR chemical shifts (1H and 13C) were recorded in DMSO solution. The infrared and Raman spectra of the solid IPA were recorded in the range of 4000-400 cm- 1 and 3500-50 cm- 1, respectively. DFT and TD-DFT calculations were performed at the level of B3LYP/6-311++G(d,p) in determination of geometrical structure, electronic structure analysis and normal mode. The 13C and 1H nuclear magnetic resonance (NMR) spectra were estimated by using the gauge-invariant atomic orbital (GIAO) method. The scaled quantum mechanics (SQM) method was used to determine the total energy distribution (TED) to assign the vibrational modes accurately. Weak interactions such as hydrogen bonding and Van der Walls were analyzed via reduced density gradient (RDG) analysis in monomeric and dimeric forms. Furthermore, the excitation energies, density of state (DOS) diagram, thermodynamical properties, molecular electro-static potential (MEP), and nonlinear optical (NLO) properties were obtained.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

NASA Astrophysics Data System (ADS)

Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Shkumat, P. N.; Myronchuk, G. L.; Khvyshchun, M.; Fedorchuk, A. O.; Parasyuk, O. V.; Khyzhun, O. Y.

2015-04-01

High-quality single crystal of cesium mercury tetraiodide, Cs2HgI4, has been synthesized by the vertical Bridgman-Stockbarger method and its crystal structure has been refined. In addition, electronic structure and optical properties of Cs2HgI4 have been studied. For the crystal under study, X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces have been measured. The present X-ray photoelectron spectroscopy (XPS) results indicate that the Cs2HgI4 single crystal surface is very sensitive with respect to Ar+ ion-irradiation. In particular, Ar+ bombardment of the single crystal surface alters the elemental stoichiometry of the Cs2HgI4 surface. To elucidate peculiarities of the energy distribution of the electronic states within the valence-band and conduction-band regions of the Cs2HgI4 compound, we have performed first-principles band-structure calculations based on density functional theory (DFT) as incorporated in the WIEN2k package. Total and partial densities of states for Cs2HgI4 have been calculated. The DFT calculations reveal that the I p states make the major contributions in the upper portion of the valence band, while the Hg d, Cs p and I s states are the dominant contributors in its lower portion. Temperature dependence of the light absorption coefficient and specific electrical conductivity has been explored for Cs2HgI4 in the temperature range of 77-300 K. Main optical characteristics of the Cs2HgI4 compound have been elucidated by the first-principles calculations.

Evaluation and Mitigation of Secondary Dose Delivered to Electronic Systems in Proton Therapy.

PubMed

Wroe, Andrew J

2016-02-01

To evaluate the scattered and secondary radiation fields present in and around a passive proton treatment nozzle. In addition, based on these initial tests and system reliability analysis, to develop, install, and evaluate a radiation shielding structure to protect sensitive electronics against single-event effects (SEE) and improve system reliability. Landauer Luxel+ dosimeters were used to evaluate the radiation field around one of the gantry-mounted passive proton delivery nozzles at Loma Linda University Medical Center's James M Slater, MD Proton Treatment and Research Center. These detectors use optically stimulated luminescence technology in conjunction with CR-39 to measure doses from X-ray, gamma, proton, beta, fast neutron, and thermal neutron radiation. The dosimeters were stationed at various positions around the gantry pit and attached to racks on the gantry itself to evaluate the dose to electronics. Wax shielding was also employed on some detectors to evaluate the usefulness of this material as a dose moderator. To create the scattered and secondary radiation field in the gantry enclosure, a polystyrene phantom was placed at isocenter and irradiated with 250 MeV protons to a dose of 1.3 kGy over 16 hours. Using the collected data as a baseline, a composite shielding structure was created and installed to shield electronics associated with the precision patient positioner. The effectiveness of this shielding structure was evaluated with Landauer Luxel+ dosimeters and the results correlated against system uptime. The measured dose equivalent ranged from 1 to 60 mSv, with proton/photon, thermal neutron, fast neutron, and overall dose equivalent evaluated. The position of the detector/electronics relative to both isocenter and also neutron-producing devices, such as the collimators and first and second scatterers, definitely had a bearing on the dose received. The addition of 1-inch-thick wax shielding decreased the fast neutron component by almost 50%, yet this yielded a corresponding average increase in thermal neutron dose of 150% as there was no Boron-10 component to capture thermal neutrons. Using these data as a reference, a shielding structure was designed and installed to minimize radiation to electronics associated with the patient positioner. The installed shielding reduced the total dose experienced by these electronics by a factor of 5 while additionally reducing the fast and thermal neutron doses by a factor of 7 and 14, respectively. The reduction in radiation dose corresponded with a reduction of SEE-related downtime of this equipment from 16.5 hours to 2.5 hours over a 6-month reporting period. The data obtained in this study provided a baseline for radiation exposures experienced by gantry- and pit-mounted electronic systems. It also demonstrated and evaluated a shielding structure design that can be retrofitted to existing electronic system installations. It is expected that this study will benefit future upgrades and facility designs by identifying mechanisms that may minimize radiation dose to installed electronics, thus improving facility uptime. © The Author(s) 2015.

Computational study of dye adsorption onto Brookite TiO2 surfaces for the applications in dye sensitized solar cells

NASA Astrophysics Data System (ADS)

Maluta, N. E.; Dima, R. S.; Nemudzivhadi, H.; Maphanga, R. R.; Sankaran

2017-10-01

The theoretical and computational studies of dye sensitized solar cells (DSSCs) can contribute to a deeper understanding of these type of solar cells. In the current study the density functional theory (DFT) is used to understand the electronic properties of low index brookite (1 0 0) surface doped with ruthenium. The structural optimizations, band structure, and electronic density of states of doped and undoped titanium dioxide (TiO2) brookite surface was performed using the first-principles calculations based on DFT emplotying a plane-wave pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total Energy Package) code in Materials Studio of Accelrys Inc. The two different doping methods employed in the current work are, doping by replacement and adsorption. The overlap among the Ruthenium (Ru) 3d, Titanium (Ti) 3d, and Oxygen (O) 2p states enhance photocatalytic activity in the visible light region. The adsorption method shows that an equilibrium position is reached for ruthenium element after optimization. All the methods show that the TiO2 brookite (1 0 0) surface reduces its band gap after been doped with the ruthenium element. From the two techniques used, the total energy of the doped structures show that they are energetically favorable, with the band gap being reduced to 0.263 eV compared to 2.376 eV of the pure system.

Single crystal CVD diamond membranes for betavoltaic cells

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

Delfaure, C.; Pomorski, M., E-mail: michal.pomorski@cea.fr; Sanoit, J. de

2016-06-20

A single crystal diamond large area thin membrane was assembled as a p-doped/Intrinsic/Metal (PIM) structure and used in a betavoltaic configuration. When tested with a 20 keV electron beam from a high resolution scanning electron microscope, we measured an open circuit voltage (V{sub oc}) of 1.85 V, a charge collection efficiency (CCE) of 98%, a fill-factor of 80%, and a total conversion efficiency of 9.4%. These parameters are inherently linked to the diamond membrane PIM structure that allows full device depletion even at 0 V and are among the highest reported up to now for any other material tested for betavoltaic devices. Itmore » enables to drive a high short-circuit current I{sub sc} up to 7.12 μA, to reach a maximum power P{sub max} of 10.48 μW, a remarkable value demonstrating the high-benefit of diamond for the realization of long-life radioisotope based micro-batteries.« less

Optical and electrical properties of ion beam textured Kapton and Teflon

NASA Technical Reports Server (NTRS)

Mirtich, M. J.; Sovey, J. S.

1977-01-01

An electron bombardment argon ion source was used to ion etch polyimide (Kapton) and fluorinated ethylene, FEP (Teflon). Samples of polyimide and FEP were exposed to (0.5-1.0) keV Ar ions at ion current densities of (1.0-1/8) mA/sq cm for various exposure times. Changes in the optical and electrical properties of the samples were used to characterize the exposure. Spectral reflectance and transmittance measurements were made between 0.33 and 2.16 micron m using an integrating sphere after each exposure. From these measurements, values of solar absorptance were obtained. Total emittance measurements were also recorded for some samples. Surface resistivity was used to determine changes in the electrical conductivity of the etched samples. A scanning electron microscope recorded surface structure after exposure. Spectral optical data, resistivity measurements, calculated absorptance and emittance measurements are presented along with photomicrographs of the surface structure for the various exposures to Ar ions.

An entropy-variables-based formulation of residual distribution schemes for non-equilibrium flows

NASA Astrophysics Data System (ADS)

Garicano-Mena, Jesús; Lani, Andrea; Degrez, Gérard

2018-06-01

In this paper we present an extension of Residual Distribution techniques for the simulation of compressible flows in non-equilibrium conditions. The latter are modeled by means of a state-of-the-art multi-species and two-temperature model. An entropy-based variable transformation that symmetrizes the projected advective Jacobian for such a thermophysical model is introduced. Moreover, the transformed advection Jacobian matrix presents a block diagonal structure, with mass-species and electronic-vibrational energy being completely decoupled from the momentum and total energy sub-system. The advantageous structure of the transformed advective Jacobian can be exploited by contour-integration-based Residual Distribution techniques: established schemes that operate on dense matrices can be substituted by the same scheme operating on the momentum-energy subsystem matrix and repeated application of scalar scheme to the mass-species and electronic-vibrational energy terms. Finally, the performance gain of the symmetrizing-variables formulation is quantified on a selection of representative testcases, ranging from subsonic to hypersonic, in inviscid or viscous conditions.

Mechanical Anisotropic and Electronic Properties of Amm2-carbon under Pressure*

NASA Astrophysics Data System (ADS)

Xing, Meng-Jiang; Li, Xiao-Zhen; Yu, Shao-Jun; Wang, Fu-Yan

2017-09-01

Structural, electronic properties and mechanical anisotropy of Amm2-carbon are investigated utilizing frist-principles calculations by Cambridge Serial Total Energy Package (CASTEP) code. The work is performed with the generalized gradient approximation in the form of Perdew-Burke-Ernzerhof (PBE), PBEsol, Wu and Cohen (WC) and local density approximation in the form of Ceperley and Alder data as parameterized by Perdew and Zunger (CA-PZ). The mechanical anisotropy calculations show that Amm2-carbon exhibit large anisotropy in elastic moduli, such as Poisson’s ratio, shear modulus and Young’s modulus, and other anisotropy factors, such as the shear anisotropic factor and the universal anisotropic index AU. It is interestingly that the anisotropy in shear modulus and Young’s modulus, universal anisotropic index and the shear anisotropic factor all increases with increasing pressure, but the anisotropy in Poisson’s ratio decreases. The band structure calculations reveal that Amm2-carbon is a direct-band-gap semiconductor at ambient pressure, but with the pressure increasing, it becomes an indirect-band-gap semiconductor.

Electronic and total energy properties of ternary and quaternary semiconductor compounds, alloys, and superlattices: Theoretical study of Cu/graphite bonding

NASA Technical Reports Server (NTRS)

Lambrecht, Walter R. L.

1992-01-01

The goals of the research were to provide a fundamental science basis for why the bonding of Cu to graphite is weak, to critically evaluate the previous analysis of the wetting studies with particular regard to the values used for the surface energies of Cu and graphite, and to make recommendations for future experiments or other studies which could advance the understanding and solution of this technological problem. First principles electronic structure calculations were used to study the problem. These are based on density functional theory in the local density approximation and the use of the linear muffin-tin orbital band structure method. Calculations were performed for graphite monolayers, single crystal graphite with the hexagonal AB stacking, bulk Cu, Cu(111) surface, and Cu/graphite superlattices. The study is limited to the basal plane of graphite because this is the graphite plane exposed to Cu and graphite surface energies and combined with the measured contact angles to evaluate the experimental adhesion energy.

Improvements in the order, isotropy and electron density of glypican-1 crystals by controlled dehydration

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

Awad, Wael; Cairo University, Cairo; Svensson Birkedal, Gabriel

The anisotropy of crystals of glypican-1 was significantly reduced by controlled dehydration using the HC1 device, allowing the building of previously disordered parts of the structure. The use of controlled dehydration for improvement of protein crystal diffraction quality is increasing in popularity, although there are still relatively few documented examples of success. A study has been carried out to establish whether controlled dehydration could be used to improve the anisotropy of crystals of the core protein of the human proteoglycan glypican-1. Crystals were subjected to controlled dehydration using the HC1 device. The optimal protocol for dehydration was developed by carefulmore » investigation of the following parameters: dehydration rate, final relative humidity and total incubation time T{sub inc}. Of these, the most important was shown to be T{sub inc}. After dehydration using the optimal protocol the crystals showed significantly reduced anisotropy and improved electron density, allowing the building of previously disordered parts of the structure.« less

Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

NASA Astrophysics Data System (ADS)

Ghosh, Anima; Thangavel, R.

2017-11-01

In present work, the electronic structure and optical properties of the FeX2 (X = S, Se, Te) compounds have been evaluated by the density functional theory based on the scalar-relativistic full potential linear augmented plane wave method via Wien2K. From the total energy calculations, it has been found that all the compounds have direct band nature, which determined by iron 3 d states at valance band edge and anion p dominated at conduction band at Γ-point and the fundamental band gap between the valence band and conduction band are estimated 1.40, 1.02 and 0.88 eV respectively with scissor correction for FeS2, FeSe2 and FeTe2 which are close to the experimental values. The optical properties such as dielectric tensor components and the absorption coefficient of these materials are determined in order to investigate their usefulness in photovoltaic applications.

Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

NASA Astrophysics Data System (ADS)

Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

2017-06-01

Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

A Two-Temperature Model of the Intracluster Medium

NASA Astrophysics Data System (ADS)

Takizawa, Motokazu

1998-12-01

We investigate evolution of the intracluster medium (ICM), considering the relaxation process between the ions and electrons. According to the standard scenario of structure formation, the ICM is heated by the shock in the accretion flow to the gravitational potential well of the dark halo. The shock primarily heats the ions because the kinetic energy of an ion entering the shock is larger than that of an electron by the ratio of masses. Then the electrons and ions exchange the energy through Coulomb collisions and reach equilibrium. From simple order estimation we find that the region where the electron temperature is considerably lower than the ion temperature spreads out on a megaparsec scale. We then calculate the ion and electron temperature profiles by combining the adiabatic model of a two-temperature plasma by Fox & Loeb with spherically symmetric N-body and hydrodynamic simulations based on three different cosmological models. It is found that the electron temperature is about half the mean temperature at radii ~1 Mpc. This could lead to about a 50% underestimation in the total mass contained within ~1 Mpc when the electron temperature profiles are used. The polytropic indices of the electron temperature profiles are ~=1.5, whereas those of mean temperature are ~=1.3 for r >= 1 Mpc. This result is consistent both with the X-ray observations on electron temperature profiles and with some theoretical and numerical predictions about mean temperature profiles.

Potential energy profile, structural, vibrational and reactivity descriptors of trans-2-methoxycinnamic acid by FTIR, FT-Raman and quantum chemical studies

NASA Astrophysics Data System (ADS)

Arjunan, V.; Anitha, R.; Thenmozhi, S.; Marchewka, M. K.; Mohan, S.

2016-06-01

The stable conformers of trans-2-methoxycinnamic acid (trans-2MCA) are determined by potential energy profile analysis. The energies of the s-cis and s-trans conformers of trans-2MCA determined by B3LYP/cc-pVTZ method are -612.9788331 Hartrees and -612.9780953 Hartrees, respectively. The vibrational and electronic investigations of the stable s-cis and s-trans conformers of trans-2-methoxycinnamic acid have been carried out extensively with FTIR and FT-Raman spectral techniques. The s-cis conformer (I) with a (C16-C17-C18-O19) dihedral angle equal to 0° is found to be more favoured relative to the one s-trans (II) with (C16-C17-C18-O19) = 180°, possibly due to delocalization, hydrogen bonding and steric repulsion effects between the methoxy and acrylic acid groups. The DFT studies are performed with B3LYP method by utilizing 6-311++G** and cc-pVTZ basis sets to determine the structure, thermodynamic properties, vibrational characteristics and chemical shifts of the compound. The total dipole moments of the conformers determined by B3LYP/cc-pVTZ method are 3.35 D and 4.87 D for s-cis and s-trans, respectively. It reveals the higher polarity of s-trans conformer of trans-2MCA molecule. The electronic and steric influence of the methoxy group on the skeletal frequencies has been analysed. The energies of the frontier molecular orbitals and the LUMO-HOMO energy gap have been determined. The MEP of s-cis conformer lie in the range +1.374e × 10-2 to -1.374e × 10-2 while for s-trans it is +1.591e × 10-2 to -1.591e × 10-2. The total electron density of s-cis conformer lie in the range +5.273e × 10-2 to -5.273e × 10-2 while for s-trans it is +5.403e × 10-2 to -5.403e × 10-2. The MEP and total electron density shows that the s-cis conformer is less polar, less reactive and more stable than the s-trans conformer. All the reactivity descriptors of the molecule have been discussed. Intramolecular electronic interactions and their stabilisation energies have analysed by NBO method.

Development of the field of structural physiology

PubMed Central

FUJIYOSHI, Yoshinori

2015-01-01

Electron crystallography is especially useful for studying the structure and function of membrane proteins — key molecules with important functions in neural and other cells. Electron crystallography is now an established technique for analyzing the structures of membrane proteins in lipid bilayers that closely simulate their natural biological environment. Utilizing cryo-electron microscopes with helium-cooled specimen stages that were developed through a personal motivation to understand the functions of neural systems from a structural point of view, the structures of membrane proteins can be analyzed at a higher than 3 Å resolution. This review covers four objectives. First, I introduce the new research field of structural physiology. Second, I recount some of the struggles involved in developing cryo-electron microscopes. Third, I review the structural and functional analyses of membrane proteins mainly by electron crystallography using cryo-electron microscopes. Finally, I discuss multifunctional channels named “adhennels” based on structures analyzed using electron and X-ray crystallography. PMID:26560835

Crystal structures of (Mg1-x,Fe(x))SiO3 postperovskite at high pressures.

PubMed

Yamanaka, Takamitsu; Hirose, Kei; Mao, Wendy L; Meng, Yue; Ganesh, P; Shulenburger, Luke; Shen, Guoyin; Hemley, Russell J

2012-01-24

X-ray diffraction experiments on postperovskite (ppv) with compositions (Mg(0.9)Fe(0.1))SiO(3) and (Mg(0.6)Fe(0.4))SiO(3) at Earth core-mantle boundary pressures reveal different crystal structures. The former adopts the CaIrO(3)-type structure with space group Cmcm, whereas the latter crystallizes in a structure with the Pmcm (Pmma) space group. The latter has a significantly higher density (ρ = 6.119(1) g/cm(3)) than the former (ρ = 5.694(8) g/cm(3)) due to both the larger amount of iron and the smaller ionic radius of Fe(2+) as a result of an electronic spin transition observed by X-ray emission spectroscopy (XES). The smaller ionic radius for low-spin compared to high-spin Fe(2+) also leads to an ordered cation distribution in the M1 and M2 crystallographic sites of the higher density ppv structure. Rietveld structure refinement indicates that approximately 70% of the total Fe(2+) in that phase occupies the M2 site. XES results indicate a loss of 70% of the unpaired electronic spins consistent with a low spin M2 site and high spin M1 site. First-principles calculations of the magnetic ordering confirm that Pmcm with a two-site model is energetically more favorable at high pressure, and predict that the ordered structure is anisotropic in its electrical and elastic properties. These results suggest that interpretations of seismic structure in the deep mantle need to treat a broader range of mineral structures than previously considered.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

NASA Astrophysics Data System (ADS)

Baaziz, H.; Guendouz, Dj.; Charifi, Z.; Akbudak, S.; Uğur, G.; Uğur, Ş.; Boudiaf, K.

2017-12-01

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 μB. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C𝜗 and CP, the entropy 𝒮 and the Grüneisen parameter γ have been foreseen at expanded pressure and temperature ranges.

Complete solution of electronic excitation and ionization in electron-hydrogen molecule scattering

DOE PAGES

Zammit, Mark C.; Savage, Jeremy S.; Fursa, Dmitry V.; ...

2016-06-08

The convergent close-coupling method has been used to solve the electron-hydrogen molecule scattering problem in the fixed-nuclei approximation. Excellent agreement with experiment is found for the grand total, elastic, electronic-excitation, and total ionization cross sections from the very low to the very high energies. This shows that for the electronic degrees of freedom the method provides a complete treatment of electron scattering on molecules as it does for atoms.

Chromium Recharging Processes in the Y3Al5O12: Mg, Cr Single Crystal under the Reducing and Oxidizing Annealing Influence

DTIC Science & Technology

2001-01-01

approximately 0.2% of total number of chromium ions occupied tetrahedral sites forming phototropic centers in the YAG: Mg, Cr crystal. Keywords: yttrium...aluminium garnet, Cr doping, thermal treatment, phototropic centers, optical characterization, electron paramagnetic resonance. 1. INTRODUCTION An...of garnet structure while the main part of chromium occupies octahedral sites in three-valence state. 10-12 The dependence of amount of phototropic

The 1981 NASA/ASEE Summer Faculty Fellowship Program: Research reports

NASA Technical Reports Server (NTRS)

Karr, G. R.; Dozier, J. B.; Kent, M. I.; Barfield, B. F.

1982-01-01

Research reports related to spacecraft industry technological advances, requirements, and applications were considered. Some of the topic areas addressed were: (1) Fabrication, evaluation, and use of high performance composites and ceramics, (2) antenna designs, (3) electronics and microcomputer applications and mathematical modeling and programming techniques, (4) design, fabrication, and failure detection methods for structural materials, components, and total systems, and (5) chemical studies of bindary organic mixtures and polymer synthesis. Space environment parameters were also discussed.

Review of Plasmonic Nanocomposite Metamaterial Absorber

PubMed Central

Hedayati, Mehdi Keshavarz; Faupel, Franz; Elbahri, Mady

2014-01-01

Plasmonic metamaterials are artificial materials typically composed of noble metals in which the features of photonics and electronics are linked by coupling photons to conduction electrons of metal (known as surface _lasmon). These rationally designed structures have spurred interest noticeably since they demonstrate some fascinating properties which are unattainable with naturally occurring materials. Complete absorption of light is one of the recent exotic properties of plasmonic metamaterials which has broadened its application area considerably. This is realized by designing a medium whose impedance matches that of free space while being opaque. If such a medium is filled with some lossy medium, the resulting structure can absorb light totally in a sharp or broad frequency range. Although several types of metamaterials perfect absorber have been demonstrated so far, in the current paper we overview (and focus on) perfect absorbers based on nanocomposites where the total thickness is a few tens of nanometer and the absorption band is broad, tunable and insensitive to the angle of incidence. The nanocomposites consist of metal nanoparticles embedded in a dielectric matrix with a high filling factor close to the percolation threshold. The filling factor can be tailored by the vapor phase co-deposition of the metallic and dielectric components. In addition, novel wet chemical approaches are discussed which are bio-inspired or involve synthesis within levitating Leidenfrost drops, for instance. Moreover, theoretical considerations, optical properties, and potential application of perfect absorbers will be presented. PMID:28788511

Investigations of the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds

NASA Astrophysics Data System (ADS)

Hussain, Moaid K.

2018-04-01

We analyzed the electronic and magnetic properties of newly (001) surface LiCrS and LiCrSe half-Heusler compounds with the C1b structure, based on calculations of the first principles. We examine the influences of (001) surface and correlation interactions on the structural properties and electricity and magnetism of the bulk and surface (001) LiCrS and LiCrSe half-Heusler compounds with two ideal terminations named Cr-S and li-li and Cr-Se and li-term terminated (001) surfaces, respectively. We noticed that the half-metallicity assured in the bulk is kept at the Cr-S and Cr-Se terminations, with a total spin polarization equal to 100%, with a wide range in the energy gap, and the magnetic moments calculated for both terminations were found to be equal to 29 µB/f.u., which have a great scientifics in varied application. For the li-li and li-term terminations, we noticed that the half-metallicity is destroy with a total spin polarization equal to 84 and 67%, respectively, with a magnetic moment of 25.5 µB/f.u. The calculated magnetic moment of all terminations was found of all the subsurface is close to that of the bulk system and this makes these compounds of maximum benefit in the pilot applications of spintronic systems.

Morphology of high-latitude plasma density perturbations as deduced from the total electron content measurements onboard the Swarm constellation

NASA Astrophysics Data System (ADS)

Park, Jaeheung; Lühr, Hermann; Kervalishvili, Guram; Rauberg, Jan; Stolle, Claudia; Kwak, Young-Sil; Lee, Woo Kyoung

2017-01-01

In this study, we investigate the climatology of high-latitude total electron content (TEC) variations as observed by the dual-frequency Global Navigation Satellite Systems (GNSS) receivers onboard the Swarm satellite constellation. The distribution of TEC perturbations as a function of geographic/magnetic coordinates and seasons reasonably agrees with that of the Challenging Minisatellite Payload observations published earlier. Categorizing the high-latitude TEC perturbations according to line-of-sight directions between Swarm and GNSS satellites, we can deduce their morphology with respect to the geomagnetic field lines. In the Northern Hemisphere, the perturbation shapes are mostly aligned with the L shell surface, and this anisotropy is strongest in the nightside auroral (substorm) and subauroral regions and weakest in the central polar cap. The results are consistent with the well-known two-cell plasma convection pattern of the high-latitude ionosphere, which is approximately aligned with L shells at auroral regions and crossing different L shells for a significant part of the polar cap. In the Southern Hemisphere, the perturbation structures exhibit noticeable misalignment to the local L shells. Here the direction toward the Sun has an additional influence on the plasma structure, which we attribute to photoionization effects. The larger offset between geographic and geomagnetic poles in the south than in the north is responsible for the hemispheric difference.

Seismo-ionospheric anomalies in ionospheric TEC and plasma density before the 17 July 2006 M7.7 south of Java earthquake

NASA Astrophysics Data System (ADS)

Tao, Dan; Cao, Jinbin; Battiston, Roberto; Li, Liuyuan; Ma, Yuduan; Liu, Wenlong; Zhima, Zeren; Wang, Lanwei; Wray Dunlop, Malcolm

2017-04-01

In this paper, we report significant evidence for preseismic ionospheric anomalies in total electron content (TEC) of the global ionosphere map (GIM) and plasma density appearing on day 2 before the 17 July 2006 M7.7 south of Java earthquake. After distinguishing other anomalies related to the geomagnetic activities, we found a temporal precursor around the epicenter on day 2 before the earthquake (15 July 2006), which agrees well with the spatial variations in latitude-longitude-time (LLT) maps. Meanwhile, the sequences of latitude-time-TEC (LTT) plots reveal that the TECs on epicenter side anomalously decrease and lead to an anomalous asymmetric structure with respect to the magnetic equator in the daytime from day 2 before the earthquake. This anomalous asymmetric structure disappears after the earthquake. To further confirm these anomalies, we studied the plasma data from DEMETER satellite in the earthquake preparation zone (2046.4 km in radius) during the period from day 45 before to day 10 after the earthquake, and also found that the densities of both electron and total ion in the daytime significantly increase on day 2 before the earthquake. Very interestingly, O+ density increases significantly and H+ density decreases, while He+ remains relatively stable. These results indicate that there exists a distinct preseismic signal (preseismic ionospheric anomaly) over the epicenter.

Angular correlations of photons from solution diffraction at a free-electron laser encode molecular structure

DOE PAGES

Mendez, Derek; Watkins, Herschel; Qiao, Shenglan; ...

2016-09-26

During X-ray exposure of a molecular solution, photons scattered from the same molecule are correlated. If molecular motion is insignificant during exposure, then differences in momentum transfer between correlated photons are direct measurements of the molecular structure. In conventional small- and wide-angle solution scattering, photon correlations are ignored. This report presents advances in a new biomolecular structural analysis technique, correlated X-ray scattering (CXS), which uses angular intensity correlations to recover hidden structural details from molecules in solution. Due to its intense rapid pulses, an X-ray free electron laser (XFEL) is an excellent tool for CXS experiments. A protocol is outlinedmore » for analysis of a CXS data set comprising a total of half a million X-ray exposures of solutions of small gold nanoparticles recorded at the Spring-8 Ångström Compact XFEL facility (SACLA). From the scattered intensities and their correlations, two populations of nanoparticle domains within the solution are distinguished: small twinned, and large probably non-twinned domains. Finally, it is shown analytically how, in a solution measurement, twinning information is only accessible via intensity correlations, demonstrating how CXS reveals atomic-level information from a disordered solution of like molecules.« less

Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks.

PubMed

Yao, Kun; Parkhill, John

2016-03-08

We demonstrate a convolutional neural network trained to reproduce the Kohn-Sham kinetic energy of hydrocarbons from an input electron density. The output of the network is used as a nonlocal correction to conventional local and semilocal kinetic functionals. We show that this approximation qualitatively reproduces Kohn-Sham potential energy surfaces when used with conventional exchange correlation functionals. The density which minimizes the total energy given by the functional is examined in detail. We identify several avenues to improve on this exploratory work, by reducing numerical noise and changing the structure of our functional. Finally we examine the features in the density learned by the neural network to anticipate the prospects of generalizing these models.

Understanding the transport properties of YNiBi half- Heusler alloy: An Ab-initio study

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Kumar, Pradeep

2017-05-01

In the present work, we have studied the electronic and transport properties of YNiBi half-Heusler alloy by combining the first principles methods with the Boltzmann transport theory. The electronic band structure and total density of states plot suggest the presence of semiconducting ground state in the compound. The value of indirect band gap is found to be ˜0.21 eV. The origin of the band gap is associated primarily with the interaction between the Ni 3d and the Y 4d states. The room temperature value of Seebeck coefficient is ˜230 µVK-1. A moderate power factor of about 12×1014 μ Wcm-1 K-2 s-1 is obtained at 980 k.

Advanced information society (1)

NASA Astrophysics Data System (ADS)

Ohira, Gosei

In considering the relationship of informationization and industrial structure, this paper analize some factors such as information revolution, informationization of industries and industrialization of information as background of informationization of Japanese society. Next, some information indicators such as, information coefficient of household which is a share of information related expenditure, information coefficient of industry which is a share of information related cost to total cost of production, and information transmission census developed by Ministry of Post and Telecommunication are introduced. Then new information indicator by Economic Planning Agency, that is, electronic info-communication indicator is showed. In this study, the information activities are defined to produce message or to supply services on process, stores or sale of message using electronic information equipment. International comparisons of information labor force are also presented.

Unified approach to prenylated indole alkaloids: total syntheses of (–)-17-hydroxy-citrinalin B, (+)-stephacidin A, and (+)-notoamide I† †Electronic supplementary information (ESI) available. CCDC 1400755 and 1400756. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01977j

PubMed Central

Mercado-Marin, Eduardo V.

2015-01-01

A unified strategy for the synthesis of congeners of the prenylated indole alkaloids is presented. This strategy has yielded the first synthesis of the natural product (–)-17-hydroxy-citrinalin B as well as syntheses of (+)-stephacidin A and (+)-notoamide I. An enolate addition to an in situ generated isocyanate was utilized in forging a key bicyclo[2.2.2]diazaoctane moiety, and in this way connected the two structural classes of the prenylated indole alkaloids through synthesis. PMID:26417428

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus.

PubMed

Yoshimura, Masato; Chen, Nai Chi; Guan, Hong Hsiang; Chuankhayan, Phimonphan; Lin, Chien Chih; Nakagawa, Atsushi; Chen, Chun Jung

2016-07-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures.

Community structures and population dynamics of "Candidatus Accumulibacter" in activated sludges of wastewater treatment plants using ppk1 as phylogenetic marker.

PubMed

Zeng, Wei; Zhang, Limin; Fan, Pengchao; Guo, Jingjing; Peng, Yongzhen

2018-05-01

Candidatus Accumulibacter has been identified as dominant polyphosphate-accumulating organisms (PAOs) in enhanced biological phosphorus (P) removal (EBPR) from wastewater. This study revealed the relevance of community structure, abundance and seasonal population dynamics of Candidatus Accumulibacter to process operation of wastewater treatment plants (WWTPs) in China using ppk1 gene as phylogenetic marker. All sludge samples had properties of denitrifying P removal using nitrate as an electron acceptor. Accumulibacter abundance in the anaerobic-anoxic-oxic (A 2 O) process was the highest (26% of total bacteria), and higher in winter than in summer with a better EBPR performance. Type-II was the dominant Accumulibacter in all processes, and type-I accounted for a small proportion of total Accumulibacter. The abundance of Clade-IIC as the most dominant clade reached 2.59×10 9 cells/g MLSS and accounted for 87.3% of total Accumulibacter. Clade IIC mainly contributed to denitrifying P removal. Clades IIA, IIC and IID were found in all processes, while clade-IIF was only found in oxidation ditch process through phylogenetic analysis. High proportion of clade IID to total Accumulibacter led to poor performance of aerobic P-uptake in inverted A 2 O process. Therefore, Accumulibacter clades in WWTPs were diverse, and EBPR performance was closely related to the clade-level community structures and abundances of Accumulibacter. Copyright © 2017. Published by Elsevier B.V.

TURBULENCE AND PROTON–ELECTRON HEATING IN KINETIC PLASMA

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

Matthaeus, William H; Parashar, Tulasi N; Wu, P.

2016-08-10

Analysis of particle-in-cell simulations of kinetic plasma turbulence reveals a connection between the strength of cascade, the total heating rate, and the partitioning of dissipated energy into proton heating and electron heating. A von Karman scaling of the cascade rate explains the total heating across several families of simulations. The proton to electron heating ratio increases in proportion to total heating. We argue that the ratio of gyroperiod to nonlinear turnover time at the ion kinetic scales controls the ratio of proton and electron heating. The proposed scaling is consistent with simulations.

Electron crystallography and aquaporins.

PubMed

Schenk, Andreas D; Hite, Richard K; Engel, Andreas; Fujiyoshi, Yoshinori; Walz, Thomas

2010-01-01

Electron crystallography of two-dimensional (2D) crystals can provide information on the structure of membrane proteins at near-atomic resolution. Originally developed and used to determine the structure of bacteriorhodopsin (bR), electron crystallography has recently been applied to elucidate the structure of aquaporins (AQPs), a family of membrane proteins that form pores mostly for water but also other solutes. While electron crystallography has made major contributions to our understanding of the structure and function of AQPs, structural studies on AQPs, in turn, have fostered a number of technical developments in electron crystallography. In this contribution, we summarize the insights electron crystallography has provided into the biology of AQPs, and describe technical advancements in electron crystallography that were driven by structural studies on AQP 2D crystals. In addition, we discuss some of the lessons that were learned from electron crystallographic work on AQPs. Copyright © 2010 Elsevier Inc. All rights reserved.

Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

NASA Astrophysics Data System (ADS)

Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

2016-07-01

The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

Electrostatic Discharge Testing of Carbon Composite Solar Array Panels for Use in the Jovian Environment

NASA Technical Reports Server (NTRS)

Green, Nelson W.; Dawson, Stephen F.

2015-01-01

NASA is currently considering a mission to investigate the moons of Jupiter. When designing a spacecraft for this type of mission, there are a number of engineering challenges, especially if the mission chooses to utilize solar arrays to provide the spacecraft power. In order for solar arrays to be feasible for the mission, their total mass needed to fit within the total budget for the mission, which strongly suggested the use of carbon composite facesheets on an aluminum core for the panel structure. While these composite structures are a good functional substitution for the metallic materials they replace, they present unique challenges when interacting with the harsh Jovian space environment. As a composite material, they are composed of more than one material and can show different base properties depending in differing conditions. Looking at the electrical properties, in an Earth-based environment the carbon component of the composite dominates the response of the material to external stimulus. Under these conditions, the structures strongly resembles a conductor. In the Jovian environment, with temperatures reaching 50K and under the bombardment from energetic electrons, the non-conducting pre-preg binding materials may come to the forefront and change the perceived response. Before selecting solar arrays as the baseline power source for a mission to Jupiter, the response of the carbon composites to energetic electrons while held at cryogenic temperatures needed to be determined. A series of tests were devised to exam the response of a sample solar array panel composed of an M55J carbon weave layup with an RS-3 pre-preg binder. Test coupons were fabricated and exposed to electrons ranging from 10 keV to 100 keV, at 1 nA/cm2, while being held at cryogenic temperatures. While under electron bombardment, electrical discharges were observed and recorded with the majority of discharges occurring with electron energies of 25 keV. A decrease in temperature to liquid nitrogen temperatures showed a marked increase in the magnitude of these discharges. The results indicate that dielectric discharges are primarily produced due to the presence of large regions of the non-conductive pre-preg on the surface of the carbon sheets. The frequency and magnitude of discharges decreased when layers of the pre-preg material were removed from the composite surface. These tests indicate that solar array panels may be used in the Jovian environment, but that electrostatic discharges can be expected on the carbon composite solar arrays.

a Study on SODIUM(110) and Other Nearly Free Electron Metals Using Angle Resolved Photoemission Spectroscopy.

NASA Astrophysics Data System (ADS)

Lyo, In-Whan

Electronic properties of the epitaxially grown Na(110) film have been studied using angle resolved ultraviolet photoemission spectroscopy with synchrotron radiation as the light source. Na provides an ideal ground to study the fundamental aspects of the electron-electron interactions in metals, because of its simple Fermi surface and small pseudopotential. The absolute band structure of Na(110) using angle resolved photoemission spectroscopy has been mapped out using the extrema searching method. The advantage of this approach is that the usual assumption of the unoccupied state dispersion is not required. We have found that the dispersion of Na(1l0) is very close to the parabolic band with the effective mass 1.21 M_{rm e} at 90 K. Self-consistent calculations of the self-energy for the homogeneous electron gas have been performed using the Green's function technique within the framework of the GW approximation, in the hope of understanding the narrowing mechanism of the bandwidth observed for all the nearly-free-electron (NFE) metals. Good agreements between the experimental data and our calculated self-energy were obtained not only for our data on k-dependency from Na(l10), but also for the total bandwidth corrections for other NFE metals, only if dielectric functions beyond the random phase approximation were used. Our findings emphasize the importance of the screening by long wavelength plasmons. Off-normal spectra of angle resolved photoemission from Na(110) show strong asymmetry of the bulk peak intensity for the wide range of photon energies. Using a simple analysis, we show this asymmetry has an origin in the interference of the surface Umklapp electrons with the normal electrons. We have also performed the detailed experimental studies of the anomalous Fermi level structure observed in the forbidden gap region of Na. This was claimed by A. W. Overhauser as the evidence of the charge density wave in the alkali metal. The possibility of this hypothesis is critically discussed against other explanations.

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

PubMed Central

2014-01-01

Conspectus The understanding of adsorption and reactions of (large) organic molecules at metal surfaces plays an increasingly important role in modern surface science and technology. Such hybrid inorganic/organic systems (HIOS) are relevant for many applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. Obviously, the predictive modeling and understanding of the structure and stability of such hybrid systems is an essential prerequisite for tuning their electronic properties and functions. At present, density-functional theory (DFT) is the most promising approach to study the structure, stability, and electronic properties of complex systems, because it can be applied to both molecules and solids comprising thousands of atoms. However, state-of-the-art approximations to DFT do not provide a consistent and reliable description for HIOS, which is largely due to two issues: (i) the self-interaction of the electrons with themselves arising from the Hartree term of the total energy that is not fully compensated in approximate exchange-correlation functionals, and (ii) the lack of long-range part of the ubiquitous van der Waals (vdW) interactions. The self-interaction errors sometimes lead to incorrect description of charge transfer and electronic level alignment in HIOS, although for molecules adsorbed on metals these effects will often cancel out in total energy differences. Regarding vdW interactions, several promising vdW-inclusive DFT-based methods have been recently demonstrated to yield remarkable accuracy for intermolecular interactions in the gas phase. However, the majority of these approaches neglect the nonlocal collective electron response in the vdW energy tail, an effect that is particularly strong in condensed phases and at interfaces between different materials. Here we show that the recently developed DFT+vdWsurf method that accurately accounts for the collective electronic response effects enables reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces. This method was demonstrated to achieve quantitative accuracy for aromatic hydrocarbons (benzene, naphthalene, anthracene, and diindenoperylene), C60, and sulfur/oxygen-containing molecules (thiophene, NTCDA, and PTCDA) on close-packed and stepped metal surfaces, leading to an overall accuracy of 0.1 Å in adsorption heights and 0.1 eV in binding energies with respect to state-of-the-art experiments. An unexpected finding is that vdW interactions contribute more to the binding of strongly bound molecules on transition-metal surfaces than for molecules physisorbed on coinage metals. The accurate inclusion of vdW interactions also significantly improves tilting angles and adsorption heights for all the studied molecules, and can qualitatively change the potential-energy surface for adsorbed molecules with flexible functional groups. Activation barriers for molecular switches and reaction precursors are modified as well. PMID:24915492

Anomalous Electron Spectrum and Its Relation to Peak Structure of Electron Scattering Rate in Cuprate Superconductors

NASA Astrophysics Data System (ADS)

Gao, Deheng; Mou, Yingping; Feng, Shiping

2018-02-01

The recent discovery of a direct link between the sharp peak in the electron quasiparticle scattering rate of cuprate superconductors and the well-known peak-dip-hump structure in the electron quasiparticle excitation spectrum is calling for an explanation. Within the framework of the kinetic-energy-driven superconducting mechanism, the complicated line-shape in the electron quasiparticle excitation spectrum of cuprate superconductors is investigated. It is shown that the interaction between electrons by the exchange of spin excitations generates a notable peak structure in the electron quasiparticle scattering rate around the antinodal and nodal regions. However, this peak structure disappears at the hot spots, which leads to that the striking peak-dip-hump structure is developed around the antinodal and nodal regions, and vanishes at the hot spots. The theory also confirms that the sharp peak observed in the electron quasiparticle scattering rate is directly responsible for the remarkable peak-dip-hump structure in the electron quasiparticle excitation spectrum of cuprate superconductors.

The electronic and optical properties of Cs adsorbed GaAs nanowires via first-principles study

NASA Astrophysics Data System (ADS)

Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

2018-07-01

In this study, we investigate the Cs adsorption mechanism on (110) surface of zinc-blende GaAs nanowire. The adsorption energy, work function, dipole moment, geometric structure, Mulliken charge distribution, charge transfer index, band structures, density of state and optical properties of Cs adsorption structures are calculated utilizing first-principles method based on density function theory. Total-energy calculations show that all the adsorption energies are negative, indicating that Cs adsorption process is exothermic and Cs covered GaAs nanowires are stable. The work function of nanowire surface has an obvious decrease after Cs adsorption. Besides, the ionization of nanowire surface is enhanced as well. More importantly, Cs adsorption contributes to a lower side shift of bands near Fermi level, and the corresponding band gap disappears. Additionally, the absorption peak and energy loss function after Cs adsorption are far higher than those before adsorption, implying better light absorption characteristic of nanowire surface after Cs adsorption. These theoretical calculations can directly guide the Cs activation experiment for negative electron affinity GaAs nanowire, and also lay a foundation for the further study of Cs/O co-adsorption on the nanowire surface.

Ionospheric response to 17 March 2013 geomagnetic storm identified by data assimilation result

NASA Astrophysics Data System (ADS)

Yue, Xinan; Zhao, Biqiang; Hu, Lianhuan; She, Chengli

2017-04-01

Based on slant total electron content (TEC) observations made by 10 satellites and 450 ground IGS GNSS stations, we constructed a 4-D ionospheric electron density reanalysis during the March 17, 2013 geomagnetic storm. Four main large-scale ionospheric disturbances are identified from reanalysis: (1) The positive storm during the initial phase; (2) The SED (storm enhanced density) structure in both northern and southern hemisphere; (3) The large positive storm in main phase; (4) The significant negative storm in middle and low latitude during recovery phase. We then run the NCAR-TIEGCM model with Heelis electric potential empirical model as polar input. The TIEGCM can reproduce 3 of 4 large-scale structures (except SED) very well. We then further analyzed the altitudinal variations of these large-scale disturbances and found several interesting things, such as the altitude variation of SED, the rotation of positive/negative storm phase with local time. Those structures could not be identified clearly by traditional used data sources, which either has no global coverage or no vertical resolution. The drivers such as neutral wind/density and electric field from TIEGCM simulations are also analyzed to self-consistently explain the identified disturbance features.

Temperature and pH effect on reduction of graphene oxides in aqueous solution

NASA Astrophysics Data System (ADS)

Tai, Guoan; Zeng, Tian; Li, Hongxiang; Liu, Jinsong; Kong, Jizhou; Lv, Fuyong

2014-09-01

Reduced graphene oxides (RGOs) have usually been obtained by hydrazine reduction, but hydrazine-related compounds are corrosive, highly flammable and very hazardous, and the obtained RGOs heavily aggregated. Here we investigated extensively the effect of temperature and pH value on the structure of RGOs in hydrothermal environments without any reducing agents. The attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra showed that reduction rate of GOs remarkably increased with the temperature from 100 to 180 °C and with pH value from 3 to 10. Field emission scanning electron microscopy (FESEM) and transmission electron microscopy (TEM) exhibited the structural transition of the RGOs. Energy-dispersive x-ray analysis (EDX) showed the reduction degree of the RGO samples quantitatively. The results demonstrate that the GOs can be reduced controllably by a hydrothermal reduction process at pH value of 10 at 140 °C, and the large-scale RGOs are cut into small nanosheets with size from several to a few tens of nanometers with increasing temperature and duration. This study provides a feasible approach to controllably reduce GO with different nanostructures such as porous structures and quantum dots for applications in optoelectronics and biomedicals.

Impact of high hydrostatic pressure and pasteurization on the structure and the extractability of bioactive compounds of persimmon “Rojo Brillante”.

PubMed

Hernández-Carrión, M; Vázquez-Gutiérrez, J L; Hernando, I; Quiles, A

2014-01-01

Rojo Brillante is an astringent oriental persimmon variety with high levels of bioactive compounds such as soluble tannins, carotenoids, phenolic acids, and dietary fiber. The purpose of this study was to investigate the effects of high hydrostatic pressure (HHP) and pasteurization on the structure of the fruit and on the extractability of certain bioactive compounds. The microstructure was studied using light microscopy, transmission electron microscopy, and low temperature scanning electron microscopy, and certain physicochemical properties (carotenoid and total soluble tannin content, antioxidant activity, fiber content, color, and texture properties) were measured. The structural changes induced by HHP caused a rise in solute circulation in the tissues that could be responsible for the increased carotenoid level and the unchanged antioxidant activity in comparison with the untreated persimmon. In contrast, the changes that took place during pasteurization lowered the tannin content and antioxidant activity. Consequently, HHP treatment could improve the extraction of potentially bioactive compoundsxsts from persimmons. A high nutritional value ingredient to be used when formulating new functional foods could be obtained using HHP. © 2013 Institute of Food Technologists®

Large Scale Ionospheric Response During March 17, 2013 Geomagnetic Storm: Reanalysis Based on Multiple Satellites Observations and TIEGCM Simulations

NASA Astrophysics Data System (ADS)

Yue, X.; Wang, W.; Schreiner, W. S.; Kuo, Y. H.; Lei, J.; Liu, J.; Burns, A. G.; Zhang, Y.; Zhang, S.

2015-12-01

Based on slant total electron content (TEC) observations made by ~10 satellites and ~450 ground IGS GNSS stations, we constructed a 4-D ionospheric electron density reanalysis during the March 17, 2013 geomagnetic storm. Four main large-scale ionospheric disturbances are identified from reanalysis: (1) The positive storm during the initial phase; (2) The SED (storm enhanced density) structure in both northern and southern hemisphere; (3) The large positive storm in main phase; (4) The significant negative storm in middle and low latitude during recovery phase. We then run the NCAR-TIEGCM model with Heelis electric potential empirical model as polar input. The TIEGCM can reproduce 3 of 4 large-scale structures (except SED) very well. We then further analyzed the altitudinal variations of these large-scale disturbances and found several interesting things, such as the altitude variation of SED, the rotation of positive/negative storm phase with local time. Those structures could not be identified clearly by traditional used data sources, which either has no gloval coverage or no vertical resolution. The drivers such as neutral wind/density and electric field from TIEGCM simulations are also analyzed to self-consistantly explain the identified disturbance features.

Configuration-specific electronic structure of strongly interacting interfaces: TiOPc on Cu(110)

NASA Astrophysics Data System (ADS)

Maughan, Bret; Zahl, Percy; Sutter, Peter; Monti, Oliver L. A.

2017-12-01

We use low-temperature scanning tunneling microscopy in combination with angle-resolved ultraviolet and two-photon photoemission spectroscopy to investigate the interfacial electronic structure of titanyl phthalocyanine (TiOPc) on Cu(110). We show that the presence of two unique molecular adsorption configurations is crucial for a molecular-level analysis of the hybridized interfacial electronic structure. Specifically, thermally induced self-assembly exposes marked adsorbate-configuration-specific contributions to the interfacial electronic structure. The results of this work demonstrate an avenue towards understanding and controlling interfacial electronic structure in chemisorbed films even for the case of complex film structure.

Planar CoB18- Cluster: a New Motif for - and Metallo-Borophenes

NASA Astrophysics Data System (ADS)

Chen, Teng-Teng; Jian, Tian; Lopez, Gary; Li, Wan-Lu; Chen, Xin; Li, Jun; Wang, Lai-Sheng

2016-06-01

Combined Photoelectron Spectroscopy (PES) and theoretical calculations have found that anion boron clusters (Bn-) are planar and quasi-planar up to B25-. Recent works show that anion pure boron clusters continued to be planar at B27-,B30-,B35- and B36-. B35- and B36- provide the first experimental evidence for the viability of the two-dimensional (2D) boron sheets (Borophene). The 2D to three-dimensional (3D) transitions are shown to happen at B40-,B39- and B28-, which possess cage-like structures. These fullerene-like boron cage clusters are named as Borospherene. Recently, borophenes or similar structures are claimed to be synthesized by several groups. Following an electronic design principle, a series of transition-metal-doped boron clusters (M©Bn-, n=8-10) are found to possess the monocyclic wheel structures. Meanwhile, CoB12- and RhB12- are revealed to adopt half-sandwich-type structures with the quasi-planar B12 moiety similar to the B12- cluster. Very lately, we show that the CoB16- cluster possesses a highly symmetric Cobalt-centered drum-like structure, with a new record of coordination number at 16. Here we report the CoB18- cluster to possess a unique planar structure, in which the Co atom is doped into the network of a planar boron cluster. PES reveals that the CoB18- cluster is a highly stable electronic system with the first adiabatic detachment energy (ADE) at 4.0 eV. Global minimum searches along with high-level quantum calculations show the global minimum for CoB18- is perfectly planar and closed shell (1A1) with C2v symmetry. The Co atom is bonded with 7 boron atoms in the closest coordination shell and the other 11 boron atoms in the outer coordination shell. The calculated vertical detachment energy (VDE) values match quite well with our experimental results. Chemical bonding analysis by the Adaptive Natural Density Partitioning (AdNDP) method shows the CoB18- cluster is π-aromatic with four 4-centered-2-electron (4c-2e) π bonds and one 19-centered-2-electron (19c-2e) π bond, 10 π electrons in total. This perfectly planar structure reveals the viability of creating a new class of hetero-borophenes and metallo-borophenes by doping metal atoms into the plane of monolayer boron atoms. This gives a new approach to design perspective hetero-borophenes and metallo-borophenes materials with tunable chemical, magnetic and optical properties.

Molecular and electronic structure of Re 2Br 4(PMe 3) 4

DOE PAGES

Johnstone, Erik V.; Poineau, Frederic; Todorova, Tanya K.; ...

2016-07-07

The dinuclear rhenium(II) complex Re 2Br 4(PMe 3) 4 was prepared from the reduction of [Re 2Br 8] 2– with ( n-Bu 4N)BH 4 in the presence of PMe 3 in propanol. The complex was characterized by single-crystal X-ray diffraction (SCXRD) and UV–visible spectroscopy. It crystallizes in the monoclinic C2/c space group and is isostructural with its molybdenum and technetium analogues. The Re–Re distance (2.2521(3) Å) is slightly longer than the one in Re 2Cl 4(PMe 3) 4 (2.247(1) Å). The molecular and electronic structure of Re 2X 4(PMe 3) 4 (X = Cl, Br) were studied by multiconfigurational quantummore » chemical methods. The computed ground-state geometry is in excellent agreement with the experimental structure determined by SCXRD. The calculated total bond order (2.75) is consistent with the presence of an electron-rich triple bond and is similar to the one found for Re 2Cl 4(PMe 3) 4. The electronic absorption spectrum of Re 2Br 4(PMe 3) 4 was recorded in benzene and shows a series of low-intensity bands in the range 10 000–26 000 cm –1. The absorption bands were assigned based on calculations of the excitation energies with the multireference wave functions followed by second-order perturbation theory using the CASSCF/CASPT2 method. As a result, calculations predict that the lowest energy band corresponds to the δ* → σ* transition, while the next higher energy bands were attributed to the δ* → π*, δ → σ*, and δ → π* transitions.« less

Cations Modulate Actin Bundle Mechanics, Assembly Dynamics, and Structure.

PubMed

Castaneda, Nicholas; Zheng, Tianyu; Rivera-Jacquez, Hector J; Lee, Hyun-Ju; Hyun, Jaekyung; Balaeff, Alexander; Huo, Qun; Kang, Hyeran

2018-04-12

Actin bundles are key factors in the mechanical support and dynamic reorganization of the cytoskeleton. High concentrations of multivalent counterions promote bundle formation through electrostatic attraction between actin filaments that are negatively charged polyelectrolytes. In this study, we evaluate how physiologically relevant divalent cations affect the mechanical, dynamic, and structural properties of actin bundles. Using a combination of total internal reflection fluorescence microscopy, transmission electron microscopy, and dynamic light scattering, we demonstrate that divalent cations modulate bundle stiffness, length distribution, and lateral growth. Molecular dynamics simulations of an all-atom model of the actin bundle reveal specific actin residues coordinate cation-binding sites that promote the bundle formation. Our work suggests that specific cation interactions may play a fundamental role in the assembly, structure, and mechanical properties of actin bundles.

First principles studies of structure stability and lithium intercalation of ZnCo2 O4

NASA Astrophysics Data System (ADS)

Zhang, Yanning; Liu, Weiwei; Beijing Computational Science Research Center Team

Among the metal oxides, which are the most widely investigated alternative anodes for use in lithium ion batteries (LIBs), binary and ternary transition metal oxides have received special attention due to their high capacity values. ZnCo2O4 is a promising candidate as anode for LIB, and one can expect a total capacity corresponding to 7.0 - 8.33 mol of recyclable Li per mole of ZnCo2O4. Here we studied the structural stability, electronic properties, lithium intercalation and diffusion barrier of ZnCo2O4 through density functional calculations. The calculated structural and energetic parameters are comparable with experiments. Our theoretical studies provide insights in understanding the mechanism of lithium ion displacement reactions in this ternary metal oxide.

Novel target design for enhanced laser driven proton acceleration

NASA Astrophysics Data System (ADS)

Dalui, Malay; Kundu, M.; Tata, Sheroy; Lad, Amit D.; Jha, J.; Ray, Krishanu; Krishnamurthy, M.

2017-09-01

We demonstrate a simple method of preparing structured target for enhanced laser-driven proton acceleration under target-normal-sheath-acceleration scheme. A few layers of genetically modified, clinically grown micron sized E. Coli bacteria cell coated on a thin metal foil has resulted in an increase in the maximum proton energy by about 1.5 times and the total proton yield is enhanced by approximately 25 times compared to an unstructured reference foil at a laser intensity of 1019 W/cm2. Particle-in-cell simulations on the system shows that the structures on the target-foil facilitates anharmonic resonance, contributing to enhanced hot electron production which leads to stronger accelerating field. The effect is observed to grow as the number of structures is increased in the focal area of the laser pulse.

First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster

PubMed Central

Ren, Hongjiang; Huang, Xinwei; Li, Shuna

2017-01-01

The V-centered bicapped hexagonal antiprism structure (A), as the most stable geometry of the cationic V15+ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It is found that the A structure can be stabilized by 18 delocalized 3c-2e σ-bonds on outer V3 triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V4 moiety, and the features are related to the strong p-d hybridization of the cluster. The total magnetic moments on the cluster are predicted to be 2.0 µB, which come mainly from the central vanadium atom. PMID:28665337

DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

NASA Astrophysics Data System (ADS)

Saad, H.-E.; Musa, M.; Elhag, Ahmed

2018-06-01

In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

Microbial reduction of Fe(III) in the Fifthian and Muloorina illites: Contrasting extents and rates of bioreduction

USGS Publications Warehouse

Seabaugh, Jennifer L.; Dong, Hailiang; Kukkadapu, Ravi K.; Eberl, Dennis D.; Morton, John P.; Kim, J.

2006-01-01

Shewanella putrefaciens CN32 reduces Fe(III) within two illites which have different properties: the Fithian bulk fraction and the <0.2 m fraction of Muloorina. The Fithian illite contained 4.6% (w/w) total Fe, 81% of which was Fe(III). It was dominated by illite with some jarosite (∼32% of the total Fe(III)) and goethite (11% of the total Fe(III)). The Muloorina illite was pure and contained 9.2% Fe, 93% of which was Fe(III). Illite suspensions were buffered at pH 7 and were inoculated with CN32 cells with lactate as the electron donor. Select treatments included anthraquinone-2,6-disulfonate (AQDS) as an electron shuttle. Bioproduction of Fe(II) was determined by ferrozine analysis. The unreduced and bioreduced solids were characterized by Mössbauer spectroscopy, X-ray diffraction and transmission electron microscopy. The extent of Fe(III) reduction in the bulk Fithian illite was enhanced by the presence of AQDS (73%) with complete reduction of jarosite and goethite and partial reduction of illite. Mössbauer spectroscopy and chemical extraction determined that 21–25% of illite-associated Fe(III) was bioreduced. The extent of bioreduction was less in the absence of AQDS (63%) and only jarosite was completely reduced with partial reduction of goethite and illite. The XRD and TEM data revealed no significant illite dissolution or biogenic minerals, suggesting that illite was reduced in the solid state and biogenic Fe(II) from jarosite and goethite was either released to aqueous solution or adsorbed onto residual solid surfaces. In contrast, only 1% of the structural Fe(III) in Muloorina illite was bioreduced. The difference in the extent and rate of bioreduction between the two illites was probably due to the difference in layer charge and the total structural Fe content between the Fithian illite (0.56 per formula) and Muloorina illite (0.87). There may be other factors contributing to the observed differences, such as expandability, surface area and the arrangements of Fe in the octahedral sheets. The results of this study have important implications for predicting microbe-induced physical and chemical changes of clay minerals in soils and sediments.

C2x: A tool for visualisation and input preparation for CASTEP and other electronic structure codes

NASA Astrophysics Data System (ADS)

Rutter, M. J.

2018-04-01

The c2x code fills two distinct roles. Its first role is in acting as a converter between the binary format .check files from the widely-used CASTEP [1] electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the input and output files from a variety of electronic structure codes, including CASTEP, ONETEP and VASP, as well as the widely-used 'Gaussian cube' file format. Analysis includes symmetry analysis, and manipulation arbitrary cell transformations. It continues to be under development, with growing functionality, and is written in a form which would make it easy to extend it to working directly with files from other electronic structure codes. Data which c2x is capable of extracting from CASTEP's binary checkpoint files include charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi level, the total energy, and symmetry operations. It can recreate .cell input files from checkpoint files. Volumetric data can be output in formats useable by many common visualisation programs, and c2x will itself calculate integrals, expand data into supercells, and interpolate data via combinations of Fourier and trilinear interpolation. It can extract data along arbitrary lines (such as lines between atoms) as 1D output. C2x is able to convert between several common formats for describing molecules and crystals, including the .cell format of CASTEP. It can construct supercells, reduce cells to their primitive form, and add specified k-point meshes. It uses the spglib library [2] to report symmetry information, which it can add to .cell files. C2x is a command-line utility, so is readily included in scripts. It is available under the GPL and can be obtained from http://www.c2x.org.uk. It is believed to be the only open-source code which can read CASTEP's .check files, so it will have utility in other projects.

Relativistic Effects and Gold Site Distributions: Synthesis, Structure, and Bonding in a Polar Intermetallic Na6Cd16Au7

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

Samal, Saroj L.; Corbett, John D.

Na{sub 6}Cd{sub 16}Au{sub 7} has been synthesized via typical high-temperature reactions, and its structure refined by single crystal X-ray diffraction as cubic, Fm{bar 3}m, a = 13.589(1) {angstrom}, Z = 4. The structure consists of Cd{sub 8} tetrahedral star (TS) building blocks that are face capped by six shared gold (Au2) vertexes and further diagonally bridged via Au1 to generate an orthogonal, three-dimensional framework [Cd{sub 8}(Au2){sub 6/2}(Au1){sub 4/8}], an ordered ternary derivative of Mn{sub 6}Th{sub 23}. Linear muffin-tin-orbital (LMTO)-atomic sphere approximation (ASA) electronic structure calculations indicate that Na{sub 6}Cd{sub 16}Au{sub 7} is metallic and that {approx}76% of the total crystalmore » orbital Hamilton populations (-ICOHP) originate from polar Cd-Au bonding with 18% more from fewer Cd-Cd contacts. Na{sub 6}Cd{sub 16}Au{sub 7} (45 valence electron count (vec)) is isotypic with the older electron-richer Mg{sub 6}Cu{sub 16}Si{sub 7} (56 vec) in which the atom types are switched and bonding characteristics among the network elements are altered considerably (Si for Au, Cu for Cd, Mg for Na). The earlier and more electronegative element Au now occupies the Si site, in accord with the larger relativistic bonding contributions from polar Cd-Au versus Cu-Si bonds with the neighboring Cd in the former Cu positions. Substantial electronic differences in partial densities-of-states (PDOS) and COHP data for all atoms emphasize these. Strong contributions of nearby Au 5d{sup 10} to bonding states without altering the formal vec are the likely origin of these effects.« less

Investigation on structure, electronic and magnetic properties of Cr doped (ZnO)12 clusters: First-principles calculations

NASA Astrophysics Data System (ADS)

Liu, Huan; Zhang, Jian-Min

2018-05-01

The structural, electronic, and magnetic properties of (ZnO)12 clusters doped with Cr atoms have been investigated by using spin-polarized first-principles calculations. The exohedral a3 isomer is favorable than endohedral a2 isomer. The isomer a1 and a5 respectively have the narrowest and biggest gap between highest unoccupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of 0.473 and 1.291 eV among these five monodoped isomers. The magnetic moment may be related to the local environment around the Cr atom that the a2 isomer whose total magnetic moment is 6 μB while the other monodoped isomers which all isomers have nearly total magnetic moments 4 μB . For Cr-doped (ZnO)12 on a1 or a3 isomer, the DOS of spin-up channel cross the Fermi level EF showing a finite magnitude near the Fermi level which might be useful for half metallic character. For the bidoped cases, the exohedral isomers are found to be most favorable. Including all bipoed isomers of substitutional, exohedral and endohedral bidoped clusters, the total magnetic moment of the ferromagnetic (antiferromagnetic) state is 8 (0) μB and the HOMO-LUMO gap of antiferromagnetic state is slightly larger than that of ferromagnetic state. The magnetic coupling between the Cr atoms in bidoped configurations is mainly governed by the competition between direct Cr and Cr atoms antiferromagnetic interaction and the ferromagnetic interaction between two Cr atoms via O atom due to strong p-d hybridization. Most importantly, we show that the exohedral bidoped (ZnO)12 clusters favor the ferromagnetic state, which may have the future applications in spin-dependent magneto-optical and magneto-electrical devices.

First-Principles Study of the Self-Assembled Pentacene Molecules on Metal Surfaces

NASA Astrophysics Data System (ADS)

Lee, Kyuho; Han, Myung-Joon; Yu, Jaejun

2003-03-01

Oriented thin films of organic semiconducting small molecules have received considerable attention as active semiconductors for device applications such as Schottky diodes and thin-film transistors (TFTs). Among these organic materials, pentacene has been found to have the highest mobilities for hole transport. Understanding the formation of self-organized ad-layers of pentacene would contribute to the fabrication of nanostructures and possibly highly oriented pentacene layers by epitaxy for use in electronic devices. To understand the ordering patterns of pentacene ad-layers on metal surfaces, we investigated the energetics between pentacene molecules with and without metal substrates and analyzed its electronic structure. We used a self-consistent first-principles calculation method based on the density functional theory (DFT) within local density approximation (LDA). The localized pseudo-atomic orbitals (PAO) are employed for a real-space numerical basis set, which was suggested by Sankey and Niklewski, and the Troullier-Martins-type pseudo-potential is used. As results, we found that the ordering patterns can be explained by the energetics between pentacene molecules, and the metal substrates appears not to influence too much on the interaction between pentacenes. To investigate the nature of the self-assembled structure, we calculated the total energies of various configurations for the molecule pattern, e.g., side-by-side and head-to-head ordering or on-top stacking. Depending on its direction, extremely different interaction character between two pentacenes is found and explained by its electronic structure analysis.

First-principles calculations of the indigo encapsulation and adsorption by MgO nanotubes

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

Sánchez-Ochoa, F., E-mail: fsanchez@ifuap.buap.mx; Cocoletzi, Gregorio H.; Canto, Gabriel I.

2014-06-07

We have performed ab-initio calculations to investigate the structural and electronic properties of (m,m) chiral magnesium oxide nanotubes, (m,m)MgONTs, to explore the encapsulation, inclusion, and adsorption of dyes (organic molecules) such as Indigo (IND). Studies start by determining the structural parameters of the MgO nanotubes with different diameters and the IND. The indigo encapsulation into the MgONT is studied considering four (m,m) chiralities which yield 4 different NT diameters. In the endohedral functionalization, the indigo is within the NT at a tilt angle as in previous theoretical studies of organic molecules inside carbon and boron-nitride nanotubes. Results show that themore » encapsulation is a strong exothermic process with the m = 6 case exhibiting the largest encapsulation energy. It is also explored the indigo adsorption on the NT surface in the parallel and perpendicular configurations. The perpendicular configuration of the IND adsorption on the (8,8)MgONT exhibits the largest energy. The indigo inclusion within the NTs meets a potential barrier when m < 6, however this barrier diminishes as the index increases. Additionally, we have determined the total density of states (DOS), partial DOS, electron charge redistributions, and the highest occupied molecular orbital–lowest unoccupied molecular orbital levels for the NTs with m = 6. Very strong binding energies and electron charge transfer from the IND to NTs is present in the atomic structures.« less

Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

PubMed

Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

2017-03-01

In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

Finding Multi-scale Connectivity in Our Geospace Observational System: A New Perspective for Total Electron Content Data Through Network Analysis

NASA Astrophysics Data System (ADS)

McGranaghan, R. M.; Mannucci, A. J.; Verkhoglyadova, O. P.; Malik, N.

2017-12-01

How do we evolve beyond current traditional methods in order to innovate into the future? In what disruptive innovations will the next frontier of space physics and aeronomy (SPA) be grounded? We believe the answer to these compelling, yet equally challenging, questions lies in a shift of focus: from a narrow, field-specific view to a radically inclusive, interdisciplinary new modus operandi at the intersection of SPA and the information and data sciences. Concretely addressing these broader themes, we present results from a novel technique for knowledge discovery in the magnetosphere-ionosphere-thermosphere (MIT) system: complex network analysis (NA). We share findings from the first NA of ionospheric total electron content (TEC) data, including hemispheric and interplanetary magnetic field clock angle dependencies [1]. Our work shows that NA complements more traditional approaches for the investigation of TEC structure and dynamics, by both reaffirming well-established understanding, giving credence to the method, and identifying new connections, illustrating the exciting potential. We contextualize these new results through a discussion of the potential of data-driven discovery in the MIT system when innovative data science techniques are embraced. We address implications and potentially disruptive data analysis approaches for SPA in terms of: 1) the future of the geospace observational system; 2) understanding multi-scale phenomena; and 3) machine learning. [1] McGranaghan, R. M., A. J. Mannucci, O. Verkhoglyadova, and N. Malik (2017), Finding multiscale connectivity in our geospace observational system: Network analysis of total electron content, J. Geophys. Res. Space Physics, 122, doi:10.1002/2017JA024202.

Enrichment of denitrifying methane-oxidizing microorganisms using up-flow continuous reactors and batch cultures.

PubMed

Hatamoto, Masashi; Kimura, Masafumi; Sato, Takafumi; Koizumi, Masato; Takahashi, Masanobu; Kawakami, Shuji; Araki, Nobuo; Yamaguchi, Takashi

2014-01-01

Denitrifying anaerobic methane oxidizing (DAMO) microorganisms were enriched from paddy field soils using continuous-flow and batch cultures fed with nitrate or nitrite as a sole electron acceptor. After several months of cultivation, the continuous-flow cultures using nitrite showed remarkable simultaneous methane oxidation and nitrite reduction and DAMO bacteria belonging to phylum NC10 were enriched. A maximum volumetric nitrite consumption rate of 70.4±3.4 mg-N·L(-1)·day(-1) was achieved with very short hydraulic retention time of 2.1 hour. In the culture, about 68% of total microbial cells were bacteria and no archaeal cells were detected by fluorescence in situ hybridization. In the nitrate-fed continuous-flow cultures, 58% of total microbial cells were bacteria while archaeal cells accounted for 7% of total cell numbers. Phylogenetic analysis of pmoA gene sequence showed that enriched DAMO bacteria in the continuous-flow cultivation had over 98% sequence similarity to DAMO bacteria in the inoculum. In contrast, for batch culture, the enriched pmoA gene sequences had 89-91% sequence similarity to DAMO bacteria in the inoculum. These results indicate that electron acceptor and cultivation method strongly affect the microbial community structures of DAMO consortia.

A statistical study on the F2 layer vertical variation during nighttime medium-scale traveling ionospheric disturbances

NASA Astrophysics Data System (ADS)

Ssessanga, Nicholas; Kim, Yong Ha; Jeong, Se-Heon

2017-03-01

A statistical study on the relationship between the perturbation component (ΔTEC (total electron content)) and the F2 layer peak height (hmF2) during nighttime medium-scale traveling ionospheric disturbances is presented. The results are obtained by using a time-dependent computerized ionospheric tomography (CIT) technique. This was realized by using slant total electron content observations from a dense Global Positioning System receiver network over Japan (with more than 1000 receivers), together with a multiplicative algebraic reconstruction technique. Reconstructions from CIT were validated by using ionosonde and occultation measurements. A total of 36 different time snapshots of the ionosphere when medium-scale traveling ionospheric disturbances (MSTIDs) were eminent were analyzed. These were obtained from a data set covering years from 2011 to 2014. The reconstructed surface wavefronts of ΔTEC and hmF2 structure were found to be aligned along the northwest-southeast direction. These results confirm that nighttime MSTIDs are driven by electrodynamic forces related to Perkins instability which explains the northwest-southeast wavefront alignment based on the F region electrodynamics. Furthermore, from the statistical analysis hmF2 varied quasiperiodically in altitude with dominant peak-to-peak amplitudes between 10 and 40 km. In addition, ΔTEC and hmF2 were 60% anticorrelated.

Soft Dielectric Elastomer Oscillators Driving Bioinspired Robots.

PubMed

Henke, E-F Markus; Schlatter, Samuel; Anderson, Iain A

2017-12-01

Entirely soft robots with animal-like behavior and integrated artificial nervous systems will open up totally new perspectives and applications. To produce them, we must integrate control and actuation in the same soft structure. Soft actuators (e.g., pneumatic and hydraulic) exist but electronics are hard and stiff and remotely located. We present novel soft, electronics-free dielectric elastomer oscillators, which are able to drive bioinspired robots. As a demonstrator, we present a robot that mimics the crawling motion of the caterpillar, with an integrated artificial nervous system, soft actuators and without any conventional stiff electronic parts. Supplied with an external DC voltage, the robot autonomously generates all signals that are necessary to drive its dielectric elastomer actuators, and it translates an in-plane electromechanical oscillation into a crawling locomotion movement. Therefore, all functional and supporting parts are made of polymer materials and carbon. Besides the basic design of this first electronic-free, biomimetic robot, we present prospects to control the general behavior of such robots. The absence of conventional stiff electronics and the exclusive use of polymeric materials will provide a large step toward real animal-like robots, compliant human machine interfaces, and a new class of distributed, neuron-like internal control for robotic systems.

Electrochemical oxygen reduction behavior of selectively deposited platinum atoms on gold nanoparticles.

PubMed

Sarkar, A; Kerr, J B; Cairns, E J

2013-07-22

Carbon-supported Pt@Au "core-shell" nanoparticles with varying surface concentration of platinum atoms have been synthesized using a novel redox-mediated synthesis approach. The synthesis technique allows for a selective deposition of platinum atoms on the surface of prefabricated gold nanoparticles. Energy dispersive spectroscopic analyses in a scanning electron microscope reveal that the platinum to gold atomic ratios are close to the nominal values, validating the synthesis scheme. X-ray diffraction data indicate an un-alloyed structure. The platinum to gold surface atomic ratio determined from cyclic voltammetry and copper under-potential deposition experiments reveal good agreement with the calculated values at low platinum concentration. However, there is an increase in non-uniformity in the deposition process upon increasing the platinum concentration. Koutecky-Levich analysis of the samples indicates a transition of the total number of electrons transferred (n) in the electrochemical oxygen reduction reaction from two to four electrons upon increasing the surface concentration of platinum atoms. Furthermore, the data indicate that isolated platinum atoms can reduce molecular oxygen but via a two-electron route. Moreover, successful four-electron reduction of molecular oxygen requires clusters of platinum atoms. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Vacuum ultraviolet radiation effects on two-dimensional MoS2 field-effect transistors

NASA Astrophysics Data System (ADS)

McMorrow, Julian J.; Cress, Cory D.; Arnold, Heather N.; Sangwan, Vinod K.; Jariwala, Deep; Schmucker, Scott W.; Marks, Tobin J.; Hersam, Mark C.

2017-02-01

Atomically thin MoS2 has generated intense interest for emerging electronics applications. Its two-dimensional nature and potential for low-power electronics are particularly appealing for space-bound electronics, motivating the need for a fundamental understanding of MoS2 electronic device response to the space radiation environment. In this letter, we quantify the response of MoS2 field-effect transistors (FETs) to vacuum ultraviolet (VUV) total ionizing dose radiation. Single-layer (SL) and multilayer (ML) MoS2 FETs are compared to identify differences that arise from thickness and band structure variations. The measured evolution of the FET transport properties is leveraged to identify the nature of VUV-induced trapped charge, isolating the effects of the interface and bulk oxide dielectric. In both the SL and ML cases, oxide trapped holes compete with interface trapped electrons, exhibiting an overall shift toward negative gate bias. Raman spectroscopy shows no variation in the MoS2 signatures as a result of VUV exposure, eliminating significant crystalline damage or oxidation as possible radiation degradation mechanisms. Overall, this work presents avenues for achieving radiation-hard MoS2 devices through dielectric engineering that reduces oxide and interface trapped charge.

Electron Induced Discharge Modeling, Testing, and Analysis for Scatha. Volume I. Phenomenology Study and Model Testing.

DTIC Science & Technology

1978-12-31

Dielectric Discharge. .. ......... 23 3.2.1 Total Emitted Charge .. ........... ........ 26 3.2.2 Emission Time History .. .. ................. 29 3.3...taken to be a rise time of 10 ns and a fall time of 10 to 100 ns. In addition, a physical model of the discharge mechanism has been developed in which...scale model of the P78-2, dubbed the SCATSAT was constructed whose design was chosen to simulate the basic structure of the real satellite, including the

Wess-Zumino current and the structure of the decay tau- -->K- pi- K+ nu tau.

PubMed

Coan, T E; Gao, Y S; Liu, F; Stroynowski, R; Artuso, M; Boulahouache, C; Blusk, S; Butt, J; Dambasuren, E; Dorjkhaidav, O; Haynes, J; Menaa, N; Mountain, R; Muramatsu, H; Nandakumar, R; Redjimi, R; Sia, R; Skwarnicki, T; Stone, S; Wang, J C; Zhang, Kevin; Mahmood, A H; Csorna, S E; Bonvicini, G; Cinabro, D; Dubrovin, M; Bornheim, A; Lipeles, E; Pappas, S P; Shapiro, A; Weinstein, A J; Briere, R A; Chen, G P; Ferguson, T; Tatishvili, G; Vogel, H; Watkins, M E; Adam, N E; Alexander, J P; Berkelman, K; Boisvert, V; Cassel, D G; Duboscq, J E; Ecklund, K M; Ehrlich, R; Galik, R S; Gibbons, L; Gittelman, B; Gray, S W; Hartill, D L; Heltsley, B K; Hsu, L; Jones, C D; Kandaswamy, J; Kreinick, D L; Kuznetsov, V E; Magerkurth, A; Mahlke-Krüger, H; Meyer, T O; Patterson, J R; Pedlar, T K; Peterson, D; Pivarski, J; Riley, D; Sadoff, A J; Schwarthoff, H; Shepherd, M R; Sun, W M; Thayer, J G; Urner, D; Wilksen, T; Weinberger, M; Athar, S B; Avery, P; Breva-Newell, L; Potlia, V; Stoeck, H; Yelton, J; Eisenstein, B I; Gollin, G D; Karliner, I; Lowrey, N; Naik, P; Sedlack, C; Selen, M; Thaler, J J; Williams, J; Edwards, K W; Besson, D; Gao, K Y; Gong, D T; Kubota, Y; Li, S Z; Poling, R; Scott, A W; Smith, A; Stepaniak, C J; Urheim, J; Metreveli, Z; Seth, K K; Tomaradze, A; Zweber, P; Arms, K; Eckhart, E; Gan, K K; Gwon, C; Severini, H; Skubic, P; Asner, D M; Dytman, S A; Mehrabyan, S; Mueller, J A; Nam, S; Savinov, V; Huang, G S; Miller, D H; Pavlunin, V; Sanghi, B; Shibata, E I; Shipsey, I P J; Adams, G S; Chasse, M; Cummings, J P; Danko, I; Napolitano, J; Cronin-Hennessy, D; Park, C S; Park, W; Thayer, J B; Thorndike, E H

2004-06-11

We present the first study of the vector (Wess-Zumino) current in tau(-)-->K-pi-K+nu(tau) decay using data collected with the CLEO III detector at the Cornell Electron Storage Ring. We determine the quantitative contributions to the decay width from the vector and axial vector currents. Within the framework of a model by Kühn and Mirkes, we identify the quantitative contributions to the total decay rate from the intermediate states omegapi, rho(')pi, and K*K.

Microstructure and mechanical properties of open-cellular biomaterials prototypes for total knee replacement implants fabricated by electron beam melting.

PubMed

Murr, L E; Amato, K N; Li, S J; Tian, Y X; Cheng, X Y; Gaytan, S M; Martinez, E; Shindo, P W; Medina, F; Wicker, R B

2011-10-01

Total knee replacement implants consisting of a Co-29Cr-6Mo alloy femoral component and a Ti-6Al-4V tibial component are the basis for the additive manufacturing of novel solid, mesh, and foam monoliths using electron beam melting (EBM). Ti-6Al-4V solid prototype microstructures were primarily α-phase acicular platelets while the mesh and foam structures were characterized by α(')-martensite with some residual α. The Co-29Cr-6Mo containing 0.22% C formed columnar (directional) Cr(23)C(6) carbides spaced ~2 μm in the build direction, while HIP-annealed Co-Cr alloy exhibited an intrinsic stacking fault microstructure. A log-log plot of relative stiffness versus relative density for Ti-6Al-4V and Co-29Cr-6Mo open-cellular mesh and foams resulted in a fitted line with a nearly ideal slope, n = 2.1. A stress shielding design graph constructed from these data permitted mesh and foam implant prototypes to be fabricated for compatible bone stiffness. Copyright © 2011 Elsevier Ltd. All rights reserved.

Attenuated total reflectance FT-IR imaging and quantitative energy dispersive-electron probe X-ray microanalysis techniques for single particle analysis of atmospheric aerosol particles.

PubMed

Ryu, JiYeon; Ro, Chul-Un

2009-08-15

This work demonstrates the practical applicability of the combined use of attenuated total reflectance (ATR) FT-IR imaging and low-Z particle electron probe X-ray microanalysis (EPMA) techniques for the characterization of individual aerosol particles. These two single particle analytical techniques provide complementary information on the physicochemical characteristics of the same individual particles, that is, the low-Z particle EPMA for the information on the morphology and elemental concentration and the ATR-FT-IR imaging on the functional group, molecular species, and crystal structure. It was confirmed that the ATR-FT-IR imaging technique can provide sufficient FT-IR absorption signals to perform molecular speciation of individual particles of micrometer size when applied to artificially generated aerosol particles such as ascorbic acid and NaNO(3) aerosols. An exemplar indoor atmospheric aerosol sample was investigated to demonstrate the practical feasibility of the combined application of ATR-FT-IR imaging and low-Z particle EPMA techniques for the characterization of individual airborne particles.