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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 OSTI2015

Synthesis, crystal and electronic structure, and optical property of the pentanary chalcohalide Ba{sub 3}KSb{sub 4}S{sub 9}Cl

The pentanary chalcohalide Ba{sub 3}KSb{sub 4}S{sub 9}Cl has been prepared from stoichiometric mixtures of KCl, Ba, Sb, and S in an evacuated silica tube, which is the first example of chalcohalides in the pentanary A/Ae/Sb/Q/X (A=alkali metal; Ae=alkaline-earth metal; Q=S, Se, Te; X=F, Cl, Br, I) system. This material crystallize in the Pnnm space group and its new structure type comprises one-dimensional (1D) [Sb{sub 3}S{sub 7}]{sup 5−} chains running down the [001] direction separated by isolated dimeric Sb{sub 2}S{sub 4} polyhedra, Ba{sup 2+}, K{sup +}, and Cl{sup −}, respectively. The optical gap of 1.99 eV for Ba{sub 3}KSb{sub 4}S{sub 9}Cl was deduced from the UV/vis reflectance spectroscopy and DFT study indicates a indirect band gap with an electronic transfer excitation of S 3p to Sb 5p orbital electrons. - Graphical abstract: The pentanary chalcohalide Ba{sub 3}KSb{sub 4}S{sub 9}Cl has been prepared, which contains one-dimensional (1D) [Sb{sub 3}S{sub 7}]{sup 5−} chains running down the [001] direction separated by isolated dimeric Sb{sub 2}S{sub 4} polyhedra, Ba{sup 2+}, K{sup +}, and Cl{sup −}, respectively. - Highlights: • Ba{sub 3}KSb{sub 4}S{sub 9}Cl is the first example of chalcohalides in the pentanary A/Ae/Sb/Q/X (A=alkali metal; Ae= alkaline-earth metal; Q=S, Se, Te; X=F, Cl, Br, I) system. • This material crystallizes in a new structure type with one-dimensional (1D) [Sb{sub 3}S{sub 7}]{sup 5−} chains running down the [001] direction separated by isolated dimeric Sb{sub 2}S{sub 4} polyhedra, Ba{sup 2+}, K{sup +}, and Cl{sup −}, respectively. • The optical gap of 1.99 eV for Ba{sub 3}KSb{sub 4}S{sub 9}Cl was deduced from UV/Vis reflectance spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Single-Particle Insights Into the Electronic Structure and Enhanced Stability of CsPbBr 3 /FAPbBr 3 Core/Crown Nanoplatelets at the Nanometer Scale

Colloidal perovskite nanoplatelets (NPLs), despite their exceptional optoelectronic properties, face significant challenges due to their intrinsic instability and trap-assisted non-radiative recombination. Although many studies employing surface engineering, such as selecting ligands or coating to passivate defects, have demonstrated improved optoelectronic properties, these enhancements are typically inferred from bulk-ensemble measurements; the effects at the single-particle level remain elusive. Here, we conduct single-particle-level studies using scanning tunneling spectroscopy (STS) on a unique core–crown system, CsPbBr 3 @FAPbBr 3 NPLs, where the lateral surfaces of the CsPbBr 3 core are coated with an FAPbBr 3 crown. Experimental density-of-states (DOS) analysis reveals a 47% reduction in deep-trap states in core-crown NPLs compared to core-only NPLs, consistent with nearly two-fold enhancements in photoluminescence quantum yields. Progressive I–V sweep measurements demonstrate superior electrical stability in core-crown NPLs, preserving band structure with minimal degradation, while core-only NPLs exhibit rapid bandgap shrinkage and trap formation. Density functional theory (DFT) calculations indicate that FA incorporation distorts Pb octahedral lattice, widening the bandgap. This study elucidates how surface engineering modulates charge localization, passivates defects, and enhances stability at the single-particle level. Moreover, by uncovering bias-induced trap states in single unpassivated NPLs, this study establishes a precise, robust approach for characterizing emerging perovskite nanocrystals.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Electronic structure of Li 1,2,3 +,0,– and nature of the bonding in Li 2,3 +,0,–

Abstract The current study of the small lithium molecules Li 2 +,0,− and Li 3 +,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li 2,3 +,0,− molecules as well as the Li − anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li 3 + and Li 2 + ions being the most strongly bound, followed by Li 3 − , Li 2 , Li 2 − and Li 3 . The minimum energy structures of Li 3 +,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li 2 . The interstitial orbitals found in the Li 3 +,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.

Chemistry↗
DOE OSTI2019

Analysis of superfast encoding performance for electronic structure simulations

In our recent work, we examined various fermion-to-qubit mappings in the context of quantum simulation including the original Bravyi-Kitaev superfast encoding (OSE) as well as a generalized version (GSE). We return to OSE and compare it against the Jordan-Wigner (JW) transform for quantum chemistry considering the number of qubits required, the Pauli weight of terms in the transformed Hamiltonians, and the L 1 norm of the Hamiltonian. We considered a test set of molecular systems known as the Atomization Energy 6 (AE6) as well as hydrogen lattices. Our results showed that the resource efficiency of OSE is strongly affected by the spatial locality of the underlying single-particle basis. We find that OSE is outperformed by JW when the orbitals in the underlying single-particle basis are highly overlapping, which limits its applicability to near-term quantum chemistry simulations utilizing standard basis sets. In contrast, when orbitals are overlapping with only few others, as is the case of hydrogen lattices with very tight orbitals, OSE fares comparatively better. Furthermore, our results illustrate the importance of choosing the right combination of basis sets and fermion-to-qubit mapping to get the most out of a quantum device when simulating physical systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electronic structure in a transition metal dipnictide TaAs 2

Abstract The family of transition-metal dipnictides has been of theoretical and experimental interest because this family hosts topological states and extremely large magnetoresistance (MR). Recently, T a A s 2 , a member of this family, has been predicted to support a topological crystalline insulating state. Here, by using high-resolution angle-resolved photoemission spectroscopy (ARPES), we reveal both closed and open pockets in the metallic Fermi surface (FS) and linearly dispersive bands on the ( 2 ‾ 01 ) surface, along with the presence of extreme MR observed from magneto-transport measurements. A comparison of the ARPES results with first-principles computations shows that the linearly dispersive bands on the measured surface of T a A s 2 are trivial bulk bands. The absence of symmetry-protected surface state on the ( 2 ‾ 01 ) surface indicates its topologically dark nature. The presence of open FS features suggests that the open-orbit fermiology could contribute to the extremely large MR of T a A s 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

XAFS Spectroscopy Study of Microstructure and Electronic Structure of Heterosystems Containing Si/GeMn Quantum Dots

Using X-ray absorption near edge structure spectroscopy, extended X-ray absorption fine structure spectroscopy, atomic force microscopy, and Rutherford backscattering spectroscopy, the features of the microstructure and elemental composition of Si/GeMn magnetic systems obtained by molecular beam epitaxy and containing quantum dots are studied. Intense mixing of Ge and Si atoms is found in all samples. The degree of mixing (diffusion) correlates with the conditions of synthesis of Si/GeMn samples. For these systems, direct contacts of germanium atoms with manganese atoms are characterized and the presence of interstitial manganese with tetrahedral coordination and substitution of manganese for germanium and silicon in the lattice sites is found. The presence of stoichiometric phases Ge{sub 8}Mn{sub 11}, Ge{sub 3}Mn{sub 5} is not detected. The correlations of the Ge, Si, and Mn coordination numbers in the Ge environment are determined both with the Mn flux value (evaporator temperature) and with the temperature at which quantum dots are grown, as well as with other synthesis conditions. The manganese concentration in the samples is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ab initio study of the RbSr electronic structure: Potential energy curves, transition dipole moments, and permanent electric dipole moments

Excited states and the ground state of the diatomic molecule RbSr were calculated by post Hartree-Fock molecular orbital theory up to 22 000 cm{sup −1}. We applied a multireference configuration interaction calculation based on multiconfigurational self-consistent field wave functions. Both methods made use of effective core potentials and core polarization potentials. Potential energy curves, transition dipole moments, and permanent electric dipole moments were determined for RbSr and could be compared with other recent calculations. We found a good agreement with experimental spectra, which have been obtained recently by helium nanodroplet isolation spectroscopy. For the lowest two asymptotes (Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) and Rb (5p {sup 2}P°) + Sr (5s{sup 2} {sup 1}S)), which exhibit a significant spin-orbit coupling, we included relativistic effects by two approaches, one applying the Breit-Pauli Hamiltonian to the multireference configuration interaction wave functions, the other combining a spin-orbit Hamiltonian and multireference configuration interaction potential energy curves. Using the results for the relativistic potential energy curves that correspond to the Rb (5s {sup 2}S) + Sr (5s4d {sup 3}P°) asymptote, we have simulated dispersed fluorescence spectra as they were recently measured in our lab. The comparison with experimental data allows to benchmark both methods and demonstrate that spin-orbit coupling has to be included for the lowest states of RbSr.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

DFT investigation on structure, electronic and magnetic properties of Cr{sub n} (n=2-8) clusters

A density functional investigation on the series of chromium clusters, i.e., Cr{sub n} (n=2-8) is performed for finding their lowest energy structures and various electronic and magnetic properties. For electronic properties, we have predicted binding energy, HOMO-LUMO (HLG), chemical hardness (η) etc., and also for magnetic behavior, we have predicted the magnetic moments of the lowest energy cluster isomers. A systematic search imposing all possible initial magnetic configurations of the clusters is considered for finding lowest energy structures. All the calculations is carried out using a very popular GGA functional Perdew, Burke and Ernzerhof (PBE), as implemented in the VASP code.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ordering of Trotterization: Impact on Errors in Quantum Simulation of Electronic Structure

Trotter–Suzuki decompositions are frequently used in the quantum simulation of quantum chemistry. They transform the evolution operator into a form implementable on a quantum device, while incurring an error—the Trotter error. The Trotter error can be made arbitrarily small by increasing the Trotter number. However, this increases the length of the quantum circuits required, which may be impractical. It is therefore desirable to find methods of reducing the Trotter error through alternate means. The Trotter error is dependent on the order in which individual term unitaries are applied. Due to the factorial growth in the number of possible orderings with respect to the number of terms, finding an optimal strategy for ordering Trotter sequences is difficult. In this paper, we propose three ordering strategies, and assess their impact on the Trotter error incurred. Initially, we exhaustively examine the possible orderings for molecular hydrogen in a STO-3G basis. We demonstrate how the optimal ordering scheme depends on the compatibility graph of the Hamiltonian, and show how it varies with increasing bond length. We then use 44 molecular Hamiltonians to evaluate two strategies based on coloring their incompatibility graphs, while considering the properties of the obtained colorings. We find that the Trotter error for most systems involving heavy atoms, using a reference magnitude ordering, is less than 1 kcal/mol. Relative to this, the difference between ordering schemes can be substantial, being approximately on the order of millihartrees. The coloring-based ordering schemes are reasonably promising—particularly for systems involving heavy atoms—however further work is required to increase dependence on the magnitude of terms. Finally, we consider ordering strategies based on the norm of the Trotter error operator, including an iterative method for generating the new error operator terms added upon insertion of a term into an ordered Hamiltonian.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient local correlation method. It is known to be accurate and robust and can be used in a black box fashion in order to obtain coupled cluster quality total energies for large molecules with several hundred atoms. While previous implementations showed near linear scaling up to a few hundred atoms, several nonlinear scaling steps limited the applicability of the method for very large systems. In this work, these limitations are overcome and a linear scaling DLPNO-CCSD(T) method for closed shell systems is reported. The new implementation is based on the concept of sparse maps that was introduced in Part I of this series [P. Pinski, C. Riplinger, E. F. Valeev, and F. Neese, J. Chem. Phys. 143, 034108 (2015)]. Using the sparse map infrastructure, all essential computational steps (integral transformation and storage, initial guess, pair natural orbital construction, amplitude iterations, triples correction) are achieved in a linear scaling fashion. In addition, a number of additional algorithmic improvements are reported that lead to significant speedups of the method. The new, linear-scaling DLPNO-CCSD(T) implementation typically is 7 times faster than the previous implementation and consumes 4 times less disk space for large three-dimensional systems. For linear systems, the performance gains and memory savings are substantially larger. Calculations with more than 20 000 basis functions and 1000 atoms are reported in this work. In all cases, the time required for the coupled cluster step is comparable to or lower than for the preceding Hartree-Fock calculation, even if this is carried out with the efficient resolution-of-the-identity and chain-of-spheres approximations. The new implementation even reduces the error in absolute correlation energies by about a factor of two, compared to the already accurate previous implementation.

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

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ{sub 0}) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Erratum to: “The Fluorescence and Electronic Structure of Phenyl-Substituted Tetraazachlorin Molecules” [Optics and Spectroscopy 117, 722 (2014)]

should read “porphyrazine” instead of “porphyrazin”;should read “intersystem crossing” instead of “intercombinational conversion”;should read “mirror-symmetrical” instead of “reflection-symmetric”;should read “fluorescence enhancement” instead of “fluorescence buildup.”Page 722, Abstract, lines 9–10 from the top, the sentence should read:This characteristic increases upon tetrapyrrole phenylation.Page 727, left column, lines 17–18 from the top, the sentence should read:The vibronic transition parts of the emission spectrum are diffuse, (…)Page 727, left column, lines 29–30 from the top, the sentence should read:Note that the Stokes shift in these cases is relatively large.Page 729, left column, lines 8–10 from the bottom, the sentence should read:For H{sub 2}Ph{sub 8}TAC{sup mp} and H{sub 2}Ph{sub 6}TAC{sup tm}, the enhancement of fluorescence is weaker than in the former case: on cooling, τ{sub F} is increased by a factor of 4–5 in MTHF and by a factor of only 2.6–3 in toluene.Page 729, right column, lines 9–10 from the footnote, the sentence should read:It is seen from Table 1 that our results agree reasonably well with previously reported data.Page 730, left column, lines 16–19 from the top, the sentence should read:The lifetime for the outgassed H{sub 2}TAP solution intoluene (τ{sub T}{sup 0}) was measured by A.S. Stasheuski as phosphorescence decay at λ{sub reg} = 1070 nm using the setup described in [29].Page 730, left column, lines 20–23 from the top, the sentence should read:The τ{sub T} value derived from the kinetics of the rise of singlet oxygen luminescence [26] for the nonoutgassed solution at λ{sub reg} = 1272 nm is 162 ns;Page 730, right column, lines 25–27 from the top, the sentence should read:Therefore, for H{sub 2}TAP (λ{sub F}{sup 00}≈ 620 nm), the internal conversion probability should not be high.Page 731, left column, the heading of Table 2 should read:Bond lengths in the porphine macrocycle (Å).Page 731, left column, lines 3–6 from the top, the sentence should read:For elucidating the mechanism of the deactivation of the S{sub 1} state, it was of essential interest to see whether the enhancement of H{sub 2}TAP fluorescence would be observed at 77 K.Page 733, left column, lines 2–3 from the top, the sentence should read:The corresponding difference for the H{sub 2}P–H{sub 2}C pair is 0.013 Å.Page 733, left column, lines 14–16 from the top, the sentence should read:The macrocycle undergoes additional contraction, and the symmetry of its conjugated system is very close to D{sub 2h}.Page 733, right column, line 21 from the top should read:Replacement of the methine bridges (…)Page 734, left column, lines 8–11 from the figure caption, the sentence should read:This is the main reason of the large bathochromic shift of the Soret band of H{sub 2}Ph{sub 8}TAP and MgPh{sub 8}TAP [16] relative to H{sub 2}TAP and MgTAP, respectively.Page 734, left column, lines 1–4 from the bottom, the sentence should read:The complete INDO/Sm calculation yields the corresponding quantitative characteristics, which are in good agreement with experimental data (see below).Page 740, left column, reference no. 25 should read:25. V. A. Galievsky, A. S. Stasheuski, V. V. Kiselyov, A. I. Shabusov, M. V. Belkov, and B. M. Dzhagarov, Instrum. Exp. Tech. 53, 568 (2010).25. V. A. Galievsky, A. S. Stasheuski, V. V. Kiselyov, A. I. Shabusov, M. V. Belkov, and B. M. Dzhagarov, Instrum. Exp. Tech. 53, 568 (2010).30. V. L. Ermolaev and E. B. Sveshnikova, Acta Phys. Pol. 34, 771 (1968).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Synthesis, structure, electronic and thermal properties of sphalerite CuZn 2 InS 4

Quaternary chalcogenides continue to be of interest due to the variety of physical properties they possess, as well as their potential for different applications of interest. Investigations on materials with the sphalerite crystal structure have only recently begun. In this study we have synthesized sulfur-based sphalerite quaternary chalcogenides, including off-stoichiometric compositions, and investigated the temperature-dependent electronic, thermal and structural properties of these materials. Insulating to semiconducting transport is observed with stoichiometric variation, and analyses of heat capacity and thermal expansion revealed lattice anharmonicity that contributes to the low thermal conductivity these materials possess. Finally, we include similar analyses for CuZn 2 InSe 4 and compare these sphalerite quaternary chalcogenides to that of zinc blende binaries in order to fully understand the origin of the low thermal conductivity these quaternary chalcogenides possess.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Bidentate Lewis Base Ligand-Mediated Surface Stabilization and Modulation of the Electronic Structure of CsPbBr 3 Perovskite Nanocrystals

The desorption of conventional ligands from the surface of halide perovskite nanocrystals (NCs) often causes their structural instability and the deterioration of the optoelectronic properties. To address this challenge, we present an approach of using a bidentate Lewis base ligand, namely, 1,4-bis(diphenylphosphino)butane (DBPP), for the synthesis of CsPbBr 3 NCs. The phosphine group of DBPP has a strong interaction with PbBr 2 precursor, forming a highly crystalline intermediate complex during the reaction. In the presence of oleic acid, the uncoordinated phosphine group of DBPP is converted into the phosphonium cation, which strongly binds with the surface bromide of the formed CsPbBr 3 NCs through hydrogen bonding. Density functional theory calculations suggest that DBPP can strongly bind to the undercoordinated lead and surface bromide ions of CsPbBr 3 NCs through its unprotonated and protonated phosphine groups, respectively. The robust binding of DBPP with the surface of perovskite NCs helps to preserve their structural integrity under various environmental stresses. Moreover, the electron density and energy levels are regulated in DBPP-capped CsPbBr 3 NCs via the efficient transfer of electrons from the ligands to the NCs, resulting in their improved photocatalytic CO 2 reduction performance. Furthermore, our study highlights the potential of using bidentate ligands to stabilize the surface of perovskite NCs and modulate their optical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electronic, structural and magnetic properties of Mn (1+x) Pt (1-x) Sb

Electronic and magnetic properties of half-metallic Heusler alloys can be modified by tuning their chemical compositions. We have carried out a combined theoretical and experimental investigation of Mn (1+x) Pt (1-x) Sb (0 ≤ x ≤ 0.5) alloys. Our first-principles calculations indicate that the stoichiometric MnPtSb exhibits nearly half-metallic band structure, but a robust half-metallicity can be achieved in Mn-rich compositions Mn (1+x) Pt (1-x) Sb (0 ≤ x ≤ 0.5) with x = 0.25 and higher in their cubic structures. In addition, while MnPtSb exhibits ferromagnetic alignment, Mn (1+x) Pt (1-x) Sb are ferrimagnetic for all non-zero values of x. We have also synthesized cubic MnPtSb and Mn 1.25 Pt 0.75 Sb alloys using arc melting and annealing. The magnetic properties of these alloys are consistent with our theoretical predictions. Furthermore, these results indicate that the Mn-rich Mn (1+x) Pt (1-x) Sb alloys have potential for spin-transport-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nature of native atomic defects in ZrTe 5 and their impact on the low-energy electronic structure

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe 5 have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe 5 samples, especially given the very small density of states near its chemical potential. In this work, we report on high-resolution scanning tunneling microscopy and spectroscopy measurements performed on samples grown via different methods. Using density functional theory calculations, we identify the most prevalent types of atomic defects on the surface of ZrTe 5 , namely, Te vacancies and intercalated Zr atoms. Finally, we precisely quantify their density and outline their role as ionized defects in the anomalous resistivity of this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Socorro Electronic Structure Software

Socorro can be used to compute the ground-state electron density for a periodically repeated simulation cell in which the external potential is obtained from norm-conserving pseudopotentials or projector-augmented-wave functions. The ground-state electron density is computed by summation over one-electron orbitals which are obtained using the Kohn-Sham formulation of density-functional theory and which are expanded in a plane-wave basis. Various quantities can be computed from the ground-state solution, including atomic forces which can be used to optimize atom positions in the simulation cell and to perform molecular dynamics simulations.

Foiles, StephenM↗