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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Evidence of high-temperature exciton condensation in a two-dimensional semimetal

Electrons and holes can spontaneously form excitons and condense in a semimetal or semiconductor, as predicted decades ago. This type of Bose condensation can happen at much higher temperatures in comparison with dilute atomic gases. Two-dimensional (2D) materials with reduced Coulomb screening around the Fermi level are promising for realizing such a system. Here we report a change in the band structure accompanied by a phase transition at about 180 K in single-layer ZrTe 2 based on angle-resolved photoemission spectroscopy (ARPES) measurements. Below the transition temperature, gap opening and development of an ultra-flat band top around the zone center are observed. This gap and the phase transition are rapidly suppressed with extra carrier densities introduced by adding more layers or dopants on the surface. The results suggest the formation of an excitonic insulating ground state in single-layer ZrTe 2 , and the findings are rationalized by first-principles calculations and a self-consistent mean-field theory. Our study provides evidence for exciton condensation in a 2D semimetal and demonstrates strong dimensionality effects on the formation of intrinsic bound electron–hole pairs in solids.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Understanding band gaps of solids in generalized Kohn–Sham theory

The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. However, the gap in the band structure of the exact multiplicative Kohn–Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density-functional theory. Here, we give a simple proof of a theorem: In generalized KS theory (GKS), the band gap of an extended system equals the fundamental gap for the approximate functional if the GKS potential operator is continuous and the density change is delocalized when an electron or hole is added. Our theorem explains how GKS band gaps from metageneralized gradient approximations (meta-GGAs) and hybrid functionals can be more realistic than those from GGAs or even from the exact KS potential. The theorem also follows from earlier work. The band edges in the GKS one-electron spectrum are also related to measurable energies. Finally, a linear chain of hydrogen molecules, solid aluminum arsenide, and solid argon provide numerical illustrations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Directional effects of antiferromagnetic ordering on the electronic structure in NdSb

The recent discovery of unconventional surface-state pairs, which give rise to Fermi arcs and spin textures, in antiferromagnetically ordered NdBi raised the interest in rare-earth monopnictides. Several scenarios of antiferromagnetic (AFM) order have been suggested to explain the origin of these states with some of them being consistent with the presence of nontrivial topologies. Here, in this paper, we use angle-resolved photoemission spectroscopy (ARPES) and density-functional-theory (DFT) calculations to investigate the electronic structure of NdSb. We found the presence of distinct domains that have different electronic structures at the surface. These domains correspond to different orientations of magnetic moments in the AFM state with respect to the surface. We demonstrated remarkable agreement between DFT calculations and ARPES that capture all essential changes in the band structure caused by the transition to a magnetically ordered state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Optical and magnetotransport properties of InGaAs/GaAsSb/GaAs structures doped with a magnetic impurity

InGaAs/GaAsSb/GaAs bilayer quantum-well structures containing a magnetic-impurity δ-layer (Mn) at the GaAs/InGaAs interface are experimentally studied for the first time. The structures are fabricated by metal organic chemical-vapor deposition (MOCVD) and laser deposition on substrates of conducting (n{sup +}) and semi-insulating GaAs in a single growth cycle. The InGaAs-layer thickness is varied from 1.5 to 5 nm. The significant effect of a decrease in the InGaAs quantum-well thickness on the optical and magnetotransport properties of the structures under study is detected. Nonlinear magnetic-field dependence of the Hall resistance and negative magnetoresistance at temperatures of ≤30–40 K, circular polarization of the electroluminescence in a magnetic field, opposite behaviors of the photoluminescence and electroluminescence emission intensities in the structures, and an increase in the contribution of indirect transitions with decreasing InGaAs thickness are observed. Simulation shows that these effects can be caused by the influence of the δ-layer of acceptor impurity (Mn) on the band structure and the hole concentration distribution in the bilayer quantum well.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Spatially resolved methane band photometry of Jupiter. III - Cloud vertical structures for several axisymmetric bands and the Great Red Spot

The paper presents cloud structure models for Jupiter's Great Red Spot, Equatorial and North Tropical Zones, North and South Temperate Zones, and North and South Polar Regions. The models are based on images of Jupiter in three methane bands and nearby continuum; radiative transfer calculations include multiple scattering and absorption from three aerosol layers. The model results include the transition in the upper-cloud altitude to 3 km lower altitude from the tropical zones to temperate zones and polar regions, a N/S asymmetry in cloud thickness in the tropical and temperature zones, and the presence of aerosols up to about 0.3 bar in the Great Red Spot and Equatorial Zone. It is concluded that polarization data are sensitive to aerosols in and above the upper cloud layer but insensitive to deeper cloud structure.

West, R. A.↗
DOE OSTI2019

Understanding the origin of bandgap problem in transition and post-transition metal oxides

Improving electronic structure calculations for practical and technologically-important materials has been a never-ending pursue. This is especially true for transition and post-transition metal oxides for which the current first-principles approaches still suffer various drawbacks. Here we present a hierarchical-hybrid functional approach built on the use of pseudopotentials. The key is to introduce a discontinuity in the exchange functional between core and valence electrons. It allows for treating the localization errors of sp and d electrons differently, which have been known to be an important source of error for the band structure. Using ZnO as a prototype, we show the approach is successful in simultaneously reproducing the band gap and d-band position. Remarkably, the same approach, without having to change the hybrid mixing parameters from those of Zn, works reasonably well for other binary 3d transition and post-transition metal oxides across board. Finally, our findings point to a new direction of systematically improving the exchange functional in first-principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Site Mixing for Engineering Magnetic Topological Insulators

The van der Waals compound, MnBi 2 Te 4 , is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall effect. However, intrinsic structural imperfections lead to bulk conductivity, and the roles of magnetic defects are still unknown. With higher concentrations of the same types of magnetic defects, the isostructural compound MnSb 2 Te 4 is a better model system for a systematic investigation of the connections among magnetism, topology, and lattice defects. In this work, the impact of antisite defects on the magnetism and electronic structure is studied in MnSb 2 Te 4 . Mn-Sb site mixing leads to complex magnetic structures and tunes the interlayer magnetic coupling between antiferromagnetic and ferromagnetic. The detailed nonstoichiometry and site mixing of MnSb2Te4 crystals depend on the growth parameters, which can lead to ≈40% of Mn sites occupied by Sb and ≈15% of Sb sites by Mn in as-grown crystals. Single-crystal neutron diffraction and electron microscopy studies show nearly random distribution of the antisite defects. Band structure calculations suggest that the Mn-Sb site mixing favors a ferromagnetic interlayer coupling, consistent with experimental observation, but is detrimental to the band inversion required for a nontrivial topology. Overall, our results suggest a long-range magnetic order of Mn ions sitting on Bi sites in MnBi 2 Te 4 . The effects of site mixing should be considered in all layered heterostructures that consist of alternating magnetic and topological layers, including the entire family of MnTe(Bi 2 Te 3 )n, its Sb analogs, and their solid solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Stoichiometry control and electronic and transport properties of pyrochlore B i 2 I r 2 O 7 thin films

Synthesizing stoichiometric and epitaxial thin films of pyrochlore iridates is an essential step toward the experimental realization of unusual topological and magnetic states that are theoretically predicted in this unique spin-orbit coupled material system. Here, we report on the stoichiometry control and electronic and transport properties of pyrochlore iridate Bi 2 Ir 2 O 7 thin films grown by pulsed laser deposition. The as-grown films form a bilayerlike structure, in which the top surface is highly Ir deficient while the bottom layer is mainly composed of iridium metal. By postannealing the as-deposited films in Ir O 2 + O 2 atmosphere, we improved the stoichiometry and homogeneity through the film thickness with the lattice constant close to the bulk value. Density functional theory calculation in the bulk limit shows a fourfold degenerate Dirac node slightly below the Fermi energy at the X point, along with trivial bands around the Γ point. The projected partial density of states suggests that the states in the vicinity of the Fermi energy (–3 to 0 eV) mainly consist of highly hybridized Ir 5d and O 2p with minor contributions from Bi 6s and 6p,while those far below the Fermi energy (–9 to –3 eV) are contributed primarily by the O bands. Transport measurements revealed a weakly metallic behavior at higher temperatures transitioning to a weakly insulating behavior below 150 K, and a low-temperature magnetoresistance qualitatively ascribed to multicarrier and band-structural effects. Here, the transport features are influenced by a density of states sharply peaked at the Fermi energy, and by the coexistence of trivial bands with the Dirac node, as revealed by the density functional theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb 1-x (0 < x < 1) binaries, which are of great interest due to their numerous inherent rich properties, such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, and topological features in the electronic band structure. We analyze the bulk modulus (B), Young's modulus (E), shear modulus (G), B/G ratio, and Poisson's ratio ($\nu$) as a function of the Bi concentration in BixSb 1-x . The effect of SOC on the above-mentioned properties is further investigated. In general, we observe that the SOC effects cause elastic softening in most of the studied structures. Three monoclinic structures of Bi-Sb binaries are found to exhibit significantly large auxetic behavior due to the hingelike geometric structure of bonds. The Debye temperature and the magnitude of the elastic wave velocities monotonically increase with increasing Sb concentration. However, anomalies were observed at very low Sb concentration. We also discuss the specific-heat capacity versus temperature data for all studied binaries. Our theoretical results are in excellent agreement with the existing experimental and theoretical data. The comprehensive understanding of the material properties such as hardness, mechanical strength, melting temperature, propagation of the elastic waves, auxeticity, and heat capacity is vital for practical applications of the studied binaries.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tunable Lifshitz Transitions and Multiband Transport in Tetralayer Graphene

To begin, as the Fermi level and band structure of two-dimensional materials are readily tunable, they constitute an ideal platform for exploring the Lifshitz transition, a change in the topology of a material’s Fermi surface. Using tetralayer graphene that host two intersecting massive Dirac bands, we demonstrate multiple Lifshitz transitions and multiband transport, which manifest as a nonmonotonic dependence of conductivity on the charge density $n$ and out-of-plane electric field $D$, anomalous quantum Hall sequences and Landau level crossings that evolve with $n, D$ and $B$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Role of Sb Compositions on the Properties of InAs/GaAsSb Quantum Dots (QDs)

QD size, uniformity and density in InAs/GaAsSb material system for increasing Sb content are studied using Atomic Force Microscopy (AFM). AFM results show that QD density and uniformity improve with Sb content increase. The improvement of QD uniformity is ensured by the narrowing of the analysis of AFM scans. To obtain minimum VBO, InAs/GaAsSb with various Sb compositions is investigated by PL and TRPL measurements. PL data shows a blue-shift as excitation power increases as evidence of a type II band structure. Since the PL peak of 8 and 13 % Sb samples did not shift while that of 15 % Sb sample is blue-shifted with increasing the excitation power it is concluded that InAs QDs/GaAs0.86Sb0.14 would have minimum valence band offset. This tendency is supported by the change of a carrier lifetime estimated from TRPL data.

14 SOLAR ENERGY↗
DOE OSTI2013

Full potential calculation of electronics and thermoelectric properties of doped Mg{sub 2}Si

We present the calculations of the electronic structure and transport properties on the anti-fluorite Mg{sub 2}Si using the full potential linearized augmented plane-wave (FP-LAPW) method and the semi-classical Boltzmann theory. The modified Becke-Johnson (mBJ) exchange potentials are used to derive energy gaps and correct band gaps according to experimental values. It is found that Mg{sub 2}Si is an indirect band gap (Γ→X) material with the gap of 0.56 eV which is in good agreement with the experimental observation. Note that the band structure of Mg{sub 2}Si is directly used in combination with the semi-classical Boltzmann theory to obtain the transport coefficients. It is found that the material is the n-type semiconductor with the lowest electron concentration of 3.03×10{sup 14} cm{sup −3} at 300 K. We have also calculated the thermoelectric properties of Mg{sub 2}Si based on the rigid band approximation by varying the p-type and n-type doping levels. At room temperature, the highest power factor for p-type and n-type dopants are obtained at the hole and electron concentration of 1.63×10{sup 20} cm{sup −3} and 1.15×1021 cm{sup −3}, respectively. From the electronic states, we also found that the n-type doping region is dominated by the Mg−2p{sup 6} 3s{sup 2} and Si−3p{sup 2} states, while the Mg−2p{sup 6} and Si−3p{sup 2} states are important in the p-type doped Mg{sub 2}Si.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Synthesis, Stability, and Magnetic Properties of Antiperovskite Co 3 PdN

Experimental synthesis and characterization of theoretically predicted compounds are important steps in the materials discovery pipeline. Here, we report on the synthesis of Co 3 PdN, which was recently predicted to be a stable magnetic antiperovskite. The Co 3 PdN thin films were grown by reactive sputtering and were confirmed to form in an antiperovskite crystal structure. The thermal stability of the compound is demonstrated up to 600 K by in situ X-ray diffraction, though the phase persists at slightly higher temperatures (700 K) in an air-free magnetometer. Both ab initio calculations and magnetization measurements find Co 3 PdN to be ferromagnetic with an experimentally determined Curie temperature of T C = 560 ± 5 K. The saturation magnetization of 1.2 μ B /Co found in the experiment is slightly lower than the 1.7 μ B /Co value expected by theory. A narrow magnetic hysteresis loop with a coercive field of 100 Oe at low temperature suggests that Co 3 PdN might be useful in electronic applications requiring fast switching of the magnetization vector. While prior prediction of Co 3 PdN showed a gapped electronic band structure for each spin channel, we show that this was due to incomplete sampling of Brillouin zone paths and that band crossings exist along R-X|M and X|M-R paths. The metallic nature of Co 3 PdN is further confirmed by temperature-dependent transport measurements, which also show a considerable anomalous Hall effect. Altogether, this work represents an appreciable step toward understanding the synthesis, structure, stability, and properties of a new magnetic material.

14 SOLAR ENERGY↗
DOE OSTI2013

Effect of cation ordering on the electronic and lattice dynamic properties of Ag₂CdGeS₄ polytypes: First-principle calculation

The electronic and lattice dynamic properties of I₂–II–IV–VI₄ quaternary diamond-like semiconductors have a tight connection with their application in the area of solar cell absorption, thermoelectric conversion and so on. Structural configuration of these compounds is focused in present study, although previous researches always pay close attention to compositional modulation. In this paper, Ag₂CdGeS₄ polytypes (two types of Pna2₁, one type of Pmn2₁) have chosen as the representation to establish the relationship between cation ordering and physiochemical properties based on first-principle theory. The results show that cation arrangement practically affects their electronic and lattice dynamic properties such as bonding strength, band structure as well as their infrared spectrum. Due to different cation arrangement, two types (named model S and model P) of the same space group Pna2₁ demonstrate different properties. For both model P and Pmn2₁ of different space group, their related properties are alike because of similar cation arrangement. With the resulting cationic Born effective charges, the origin of the difference in electronic properties for three types of Ag₂CdGeS₄ can be reasonably explained from the viewpoint of vibrational polarization. - Graphical abstract: First-principle calculations were used to investigate the effect of cation ordering on the electronic and lattice dynamic properties of Ag₂CdGeS₄ polytypes. Highlights: • Structural configuration was focused other than compositional modulation. • Establish the relationship between cation ordering and physicochemical properties. • Explain the reason of different band gap with Born effective charges. • Calculated infrared spectrum can be used to distinguish different polytypes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Crystal structure, electrical resistivity, and X-ray photoelectron spectroscopy of BaAg{sub 2}As{sub 2}

The ternary arsenide BaAg{sub 2}As{sub 2} has been prepared by reaction of the elements at 850 Degree-Sign C. Single-crystal and powder X-ray diffraction analysis revealed that it adopts the ThCr{sub 2}Si{sub 2}-type structure (Pearson symbol tI10, space group I4/mmm, Z=2, a=4.6025(3) A, c=10.8672(6) A at 295 K) featuring [Ag{sub 2}As{sub 2}] layers interconnected by homoatomic As-As bonds along the c-direction. Band structure calculations indicate no gap at the Fermi level, and support the occurrence of strong As-As and weak Ag-Ag bonding. The asymmetric lineshape and the absence of a BE shift in the Ag 3d{sub 5/2} core-line peak relative to the element suggest delocalization of the Ag valence electrons. A significant negative BE shift (1.0 eV) in the As 3d{sub 5/2} core-line peak relative to the element confirms the presence of anionic As atoms. A reversible transition is observed at 175 K in the electrical resistivity, and is probably related to a structural phase transition. - Graphical abstract: BaAg{sub 2}As{sub 2} adopts a ThCr{sub 2}Si{sub 2}-type structure with As-As pairs and undergoes a transition at 175 K in its electrical resistivity. Highlights: Black-Right-Pointing-Pointer BaAg{sub 2}As{sub 2} fills the gap within the BaM{sub 2}As{sub 2} series containing 4d metals. Black-Right-Pointing-Pointer [Ag{sub 2}As{sub 2}] layers are linked by As-As pairs. Black-Right-Pointing-Pointer XPS studies support the assignment of monovalent Ag and anionic As atoms. Black-Right-Pointing-Pointer An anomaly is observed at 175 K in the electrical resistivity.

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

Ionic conductivity and the formation of cubic CaH{sub 2} in the LiBH{sub 4}–Ca(BH{sub 4}){sub 2} composite

LiBH{sub 4}–Ca(BH{sub 4}){sub 2} composites were prepared by ball milling. Their crystal structures and phase composition were investigated using synchrotron X-ray diffraction and Rietveld refinement, and their ionic conductivity was measured using impedance spectroscopy. The materials were found to form a physical mixture. The composites were composed of α-Ca(BH{sub 4}){sub 2}, γ-Ca(BH{sub 4}){sub 2} and orthorhombic LiBH{sub 4}, and the relative phase quantities of the Ca(BH{sub 4}){sub 2} polymorphs varied significantly with LiBH{sub 4} content. The formation of small amounts of orthorhombic CaH{sub 2} and cubic CaH{sub 2} in a CaF{sub 2}-like structure was observed upon heat treatment. Concurrent formation of elemental boron may also occur. The ionic conductivity of the composites was measured using impedance spectroscopy, and was found to be lower than that of ball milled LiBH{sub 4}. Electronic band structure calculations indicate that cubic CaH{sub 2} with hydrogen defects is electronically conducting. Its formation along with the possible precipitation of boron therefore has an effect on the measured conductivity of the LiBH{sub 4}–Ca(BH{sub 4}){sub 2} composites and may increase the risk of an internal short-circuit in the cells. -- Graphical abstract: An Arrhenius plot of the ionic conductivity of the LiBH{sub 4}–Ca(BH{sub 4}){sub 2} composites (red, blue, green). The ionic conductivity of ball milled (gray) and non-milled (black) LiBH{sub 4} is shown for comparison. The filled symbols are measured during heating runs and the empty symbols are measured during subsequent cooling runs. The conductivity of the composites is in all cases higher during cooling, most probably due to the formation of an electronically conducting layer containing defect-rich cubic CaH{sub 2}. Such layer formation could eventually lead to a short circuit in the cell and reveals a general issue of chemical stability that should be attended to in the development of solid electrolyte materials. Highlights: • The LiBH{sub 4}–Ca(BH{sub 4}){sub 2} composite forms a physical mixture rather than a solid solution. • The formation of defect-rich, cubic CaH{sub 2} in a CaF{sub 2}-like structure is observed. • A new layer containing cubic CaH{sub 2} is conducting and may lead to a short-circuit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploration of two surfaces observed in Weyl semimetal BaMnSb 2

Single crystalline BaMnSb 2 is considered as a 3D Weyl semimetal with the 2D electronic structure containing Dirac cones from the Sb sheet. We report experimental investigation of low-temperature cleaved BaMnSb 2 surfaces using scanning tunneling microscopy/spectroscopy and low energy electron diffraction. By natural cleavage, we find two terminations: one is Ba (above the orthorhombically distorted Sb sheet) and another Sb2 (at the surface of the Sb/Mn/Sb sandwich layer). Both terminations show the 2×1 surface reconstructions, with drastically different morphologies and electronic properties, however. The reconstructed structures, defect types and nature of the electronic structures of the two terminations are extensively studied. The quasiparticle interference (QPI) analysis is conducted at the energy range between -2 V and 2 V, although no interesting states are observed near the Fermi level, the surface-projected electronic band structures strongly depend on the surface termination above 1.6 V. The existence of defects can greatly modify the local density of states to create electronic phase separations on the surface in the order of tens of nm scale. Our observation on the atomic structures of the terminations and the corresponding electronic structures provides critical information towards an understanding of topological properties of BaMnSb 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2013

A comprehensive study of thermoelectric and transport properties of β-silicon carbide nanowires

The temperature dependence of the Seebeck coefficient, the electrical and thermal conductivities of individual β-silicon carbide nanowires produced by combustion in a calorimetric bomb were studied using a suspended micro-resistance thermometry device that allows four-point probe measurements to be conducted on each nanowire. Additionally, crystal structure and growth direction for each measured nanowire was directly obtained by transmission electron microscopy analysis. The Fermi level, the carrier concentration, and mobility of each nanostructure were determined using a combination of Seebeck coefficient and electrical conductivity measurements, energy band structure and transport theory calculations. The temperature dependence of the thermal and electrical conductivities of the nanowires was explained in terms of contributions from boundary, impurity, and defect scattering.

36 MATERIALS SCIENCE↗