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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Grid-based electronic structure calculations: The tensor decomposition approach

We present a fully grid-based approach for solving Hartree–Fock and all-electron Kohn–Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192{sup 3} and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Synthesis and Crystal and Electronic Structures of the Zintl Phase Sr21Cd4Sb18

Reported herein are the synthesis and crystal chemistry analysis of the Zintl phase Sr21Cd4Sb18. Single crystals of this compound were grown using the Sn-flux method, and structural characterization was carried out using single-crystal X-ray diffraction. Crystal data: Monoclinic space group C2/m (No. 12, Z = 4); a = 18.2536(6) Å, b = 17.4018(5) Å, and c = 17.8979(6) Å, β = 92.024(1)°. The structure is based on edge- and corner-shared CdSb4 tetrahedra, which ultimately form octameric [Cd8Sb22] fragments, where two symmetry-equivalent subunits are connected via a homoatomic Sb–Sb interaction. The electronic band structure calculations contained herein reveal the emergence of a direct gap between the valence and the conduction bands.

Ghosh, Kowsik (ORCID:0000000326227046)↗
NASA NTRS1997

Global Kinetic Modeling of Banded Electron Structures in the Plasmasphere

Significant fluxes of 10 eV to 30 keV electrons have been detected in the plasmasphere, appearing as banded structures in energy with broad spatial extents and slowly evolving over several days. It is thought that these populations are decaying plasma sheet electrons injected into the corotating region of near-Earth space. This capture can occur when the convective electric field drops rapidly and the Alfven boundary suddenly outward, trapping the inner edge of the plasma sheet along closed drift paths. Our bounce-averaged kinetic model of superthermal electron transport is able to simulate this capture and the subsequent drift, diffusion, and decay of the plasma cloud. Results of this simulation will be shown and discussed, from the initial injection during the elevated convection to the final loss of the particles. It is thought that not only Coulomb collisions but also wave-particle interactions play a significant role in altering the plasma cloud. Quasilinear diffusion is currently being incorporated into the model and the importance of this mechanism will be examined. Also, the high anisotropy of the trapped population could be unstable and generate plasma waves. These and other processes will be investigated to determine the final fate of the cloud and to quantify where, how, and when the energy of the plasma cloud is deposited. Comparisons with CRRES observations of these events are shown to verify the model and explain the data.

Liemohn, M. W.↗
DOE OSTI2018

Magnetic-bottle and velocity-map imaging photoelectron spectroscopy of APS- (A = C14H10 or anthracene): electron structure, spin-orbit coupling of APS•, and dipole-bound state of APS-

Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS- (A = C14H10 or anthracene) were generated via electrospray ionization, and characterized by magnetic-bottle photoelectron spectroscopy, velocity-map imaging (VMI) photoelectron spectroscopy, and quantum chemical calculations. The electron affinity (EA) and spin-orbit splitting (SO) of the APS• radical are determined from the photoelectron spectra and Franck-Condon factor simulations to be EA = 2.62 ± 0.05 eV and SO splitting = 43 ± 7 meV. VMI photoelectron images show strong and sharp peaks near detachment threshold with an identical electron kinetic energy (eKE) of 17.9 meV at three different detachment wavelengths, which are therefore assigned due to autodetachment from dipole-bound anion states. The B3LYP/6-31++g(d,p) calculations indicate APS• has a dipole moment of 3.31 Debye, large enough to support a dipole-bound electron.

Dibenzo-7-phosphanorbornadiene P-sulfide, electron↗
DOE OSTI2013

Consistent LDA' + DMFT approach to the electronic structure of transition metal oxides: Charge transfer insulators and correlated metals

We discuss the recently proposed LDA' + DMFT approach providing a consistent parameter-free treatment of the so-called double counting problem arising within the LDA + DMFT hybrid computational method for realistic strongly correlated materials. In this approach, the local exchange-correlation portion of the electron-electron interaction is excluded from self-consistent LDA calculations for strongly correlated electronic shells, e.g., d-states of transition metal compounds. Then, the corresponding double-counting term in the LDA' + DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit, FLL) form of the Hubbard model interaction term. We present the results of extensive LDA' + DMFT calculations of densities of states, spectral densities, and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in the paramagnetic phase: charge transfer insulators (MnO, CoO, and NiO) and strongly correlated metals (SrVO{sub 3} and Sr{sub 2}RuO{sub 4}). It is shown that for NiO and CoO systems, the LDA' + DMFT approach qualitatively improves the conventional LDA + DMFT results with the FLL type of double counting, where CoO and NiO were obtained to be metals. Our calculations also include transition-metal 4s-states located near the Fermi level, missed in previous LDA + DMFT studies of these monoxides. General agreement with optical and the X-ray experiments is obtained. For strongly correlated metals, the LDA' + DMFT results agree well with the earlier LDA + DMFT calculations and existing experiments. However, in general, LDA' + DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen-state positions compared to the conventional LDA + DMFT method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation

The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of different molecular systems. Our study covers systems ranging from simple diatomic to large organic molecules. We focus our analysis on the direct estimation of the ionization potential from orbital eigenvalues. Further, we show that the Fermi orbital positions in structurally similar molecules appear to be transferable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1994

Protein structure, electron transfer and evolution of prokaryotic photosynthetic reaction centers

Photosynthetic reaction centers from a variety of organisms have been isolated and characterized. The groups of prokaryotic photosynthetic organisms include the purple bacteria, the filamentous green bacteria, the green sulfur bacteria and the heliobacteria as anoxygenic representatives as well as the cyanobacteria and prochlorophytes as oxygenic representatives. This review focuses on structural and functional comparisons of the various groups of photosynthetic reaction centers and considers possible evolutionary scenarios to explain the diversity of existing photosynthetic organisms.

NASA Discipline Exobiology↗
DOE OSTI2020

Correlating structural, electronic, and magnetic properties of epitaxial VSe 2 thin films

The electronic and magnetic properties of transition metal dichalcogenides are known to be extremely sensitive to their structure. In this paper we study the effect of structure on the electronic and magnetic properties of mono- and bilayer VSe 2 films grown using molecular beam epitaxy. VSe 2 has recently attracted much attention due to reports of emergent ferromagnetism in the two-dimensional (2D) limit. To understand this compound, high-quality 1$\textit{T}$ and distorted 1$\textit{T}$ films were grown at temperatures of 200 °C and 450 °C, respectively, and studied using 4 K scanning tunneling microscopy and spectroscopy. The measured density of states and the charge density wave (CDW) patterns were compared to band structure and phonon dispersion calculations. Films in the 1$\textit{T}$ phase reveal different CDW patterns in the first layer compared to the second. Interestingly, we find the second layer of the 1$\textit{T}$ film shows a CDW pattern with 4$\textit{a}$ × 4$\textit{a}$ periodicity which is the 2D version of the bulk CDW observed in this compound. We report our phonon dispersion calculations confirm the presence of a soft phonon at the correct wave vector that leads to this CDW. In contrast, the first layer of distorted 1$\textit{T}$ phase films shows a strong stripe feature with varying periodicities, while the second layer displays no observable CDW pattern. Finally, we find that the monolayer 1$\textit{T}$ VSe 2 film is weakly ferromagnetic, with ~3.5 $μ_B$ per unit similar to previous reports.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

The Fluorescent Properties and Electronic Structure of Nd(111) Complexes with Carboxylic Acids

Mixed-ligand neodymium(III) complexes with carboxylic acids and nitrogen- and phosphorus-containing neutral ligands, which luminesce in the near-IR region, are studied by luminescence and X-ray photoelectron spectroscopies. It is found that coordination of neutral ligands through the nitrogen donor atom leads to an increase in the electron density at the neodymium(III) ion.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: A DFT + U study

In this work, we studied how the surface reconstruction and passivation influence the antiferromagnetic and electronic structures of NiO(111) surface using first-principles electronic structure calculations. These features lead to a surprisingly wide variety of different surface electronic structures, and some surfaces are even metallic. Different reconstructions and surface passivation were also found to qualitatively alter the charge-transfer band gap type of bulk NiO. At the same time, the antiferromagnetic character of bulk NiO in the 111 direction is retained even near the surface, and the magnetic moment quickly converges to the bulk value within a few surface layers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Detection of spin-resolved electronic structures from a buried ferromagnetic layer utilizing forward Mott scattering

We report ultrahigh-resolution spin-resolved hard X-ray photoemission (HAXPES) for a buried FeNi alloy film. By utilizing the forward Mott scattering in a Au layer on FeNi, our spin-resolved HAXPES method does not require a standard spin detector and allows us to use the multi-channel electron detection system for the high-efficient electron detection as used in conventional photoemission spectroscopy. A combination of the forward Mott scattering and multi-channel detection leads us to measure a clear spin polarization as well as spin-resolved majority and minority states in the Fe 2p core-level spectra without using the standard spin detector. This method enables us to measure spin-resolved core-level spectra for buried ferromagnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗