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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Electronic Properties and Fermi Surface for New Layered High-Temperature Superconductors CaAFe{sub 4}As{sub 4} (A = K, Rb, and Cs): FLAPW-GGA Calculations

Recently, new FeAs-based high-temperature superconductors CaAFe{sub 4}As{sub 4} (A = K, Rb, and Cs) with a layered tetragonal crystal structure were synthesized (T{sub C} ∼ 30 K). In this letter, we report for the first time the band structures, Fermi surface topology, total and partial densities of electronic states, and interatomic interactions for CaAFe{sub 4}As{sub 4} as estimated by means of the first-principle FLAPW-GGA calculations. The obtained data for CaAFe{sub 4}As{sub 4} phases are analyzed in comparison with each other and with other related FeAs systems. The interatomic bonding picture can be represented as a highly anisotropic mixture of metallic, covalent, and ionic contributions, which are realized inside Fe{sub 4}As{sub 4}-layered blocks and between these blocks and Ca, A atomic sheets. The Fermi surfaces of these systems have a multisheet character and are compiled of a large number of cylinders at the edges and in the central part of the Brillouin zone. It is established that the high-temperature superconductivity in CaAFe{sub 4}As{sub 4} compounds as in other related systems correlates well with such structure parameters as bond angles and anion height.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Synthesis and structural characterization of the ternary Zintl phases AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As)

Ten new ternary phosphides and arsenides with empirical formulae AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) have been synthesized using molten Ga, Al, and Pb fluxes. They have been structurally characterized by single-crystal and powder X-ray diffraction to form with two different structures-Ca{sub 3}Al{sub 2}P{sub 4}, Sr{sub 3}Al{sub 2}As{sub 4}, Eu{sub 3}Al{sub 2}P{sub 4}, Eu{sub 3}Al{sub 2}As{sub 4}, Ca{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}As{sub 4}, and Eu{sub 3}Ga{sub 2}As{sub 4} crystallize with the Ca{sub 3}Al{sub 2}As{sub 4} structure type (space group C2/c, Z=4); Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} adopt the Na{sub 3}Fe{sub 2}S{sub 4} structure type (space group Pnma, Z=4). The polyanions in both structures are made up of TrPn{sub 4} tetrahedra, which share common corners and edges to form {sup 2}{sub {infinity}}[TrPn{sub 2}]{sub 3-} layers in the phases with the Ca{sub 3}Al{sub 2}As{sub 4} structure, and {sup 1}{sub {infinity}}[TrPn{sub 2}]{sub 3-} chains in Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} with the Na{sub 3}Fe{sub 2}S{sub 4} structure type. The valence electron count for all of these compounds follows the Zintl-Klemm rules. Electronic band structure calculations confirm them to be semiconductors. - Graphical abstract: AE{sub 3}Al{sub 2}Pn{sub 4} and AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) crystallize in two different structures-Ca{sub 3}Al{sub 2}P{sub 4}, Sr{sub 3}Al{sub 2}As{sub 4}, Eu{sub 3}Al{sub 2}P{sub 4}, Eu{sub 3}Al{sub 2}As{sub 4}, Ca{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}P{sub 4}, Sr{sub 3}Ga{sub 2}As{sub 4}, and Eu{sub 3}Ga{sub 2}As{sub 4}, are isotypic with the previously reported Ca{sub 3}Al{sub 2}As{sub 4} (space group C2/c (No. 15)), while Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} adopt a different structure known for Na{sub 3}Fe{sub 2}S{sub 4} (space group Pnma (No. 62). The polyanions in both structures are made up of TrPn{sub 4} tetrahedra, which by sharing common corners and edges, form {sup 2}{sub {infinity}}[TrPn{sub 2}]{sub 3-}layers in the former and {sup 1}{sub {infinity}}[TrPn{sub 2}]{sub 3-} chains in Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4}. Highlights: Black-Right-Pointing-Pointer AE{sub 3}Ga{sub 2}Pn{sub 4} (AE=Ca, Sr, Ba, Eu; Pn=P, As) are new ternary pnictides. Black-Right-Pointing-Pointer Ba{sub 3}Al{sub 2}P{sub 4} and Ba{sub 3}Al{sub 2}As{sub 4} adopt the Na{sub 3}Fe{sub 2}S{sub 4} structure type. Black-Right-Pointing-Pointer The Sr- and Ca-compounds crystallize with the Ca{sub 3}Al{sub 2}As{sub 4} structure type. Black-Right-Pointing-Pointer The valence electron count for all title compounds follows the Zintl-Klemm rules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Origin of two-band chorus in the radiation belt of Earth

Naturally occurring chorus emissions are a class of electromagnetic waves found in the space environments of the Earth and other magnetized planets. They play an essential role in accelerating high-energy electrons forming the hazardous radiation belt environment. Chorus typically occurs in two distinct frequency bands separated by a gap. The origin of this two-band structure remains a 50-year old question. Here we report, using NASA’s Van Allen Probe measurements, that banded chorus waves are commonly accompanied by two separate anisotropic electron components. Using numerical simulations, we show that the initially excited single-band chorus waves alter the electron distribution immediately via Landau resonance, and suppress the electron anisotropy at medium energies. This naturally divides the electron anisotropy into a low and a high energy components which excite the upper-band and lower-band chorus waves, respectively. This mechanism may also apply to the generation of chorus waves in other magnetized planetary magnetospheres.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Revealing topology in metals using experimental protocols inspired by K-theory

Topological metals are conducting materials with gapless band structures and nontrivial edge-localized resonances. Their discovery has proven elusive because traditional topological classification methods require band gaps to define topological robustness. Inspired by recent theoretical developments that leverage techniques from the field of C*-algebras to identify topological metals, here, we directly observe topological phenomena in gapless acoustic crystals and realize a general experimental technique to demonstrate their topology. Specifically, we not only observe robust boundary-localized states in a topological acoustic metal, but also re-interpret a composite operator—mathematically derived from the K-theory of the problem—as a new Hamiltonian whose physical implementation allows us to directly observe a topological spectral flow and measure the topological invariants. Our observations and experimental protocols may offer insights for discovering topological behaviour across a wide array of artificial and natural materials that lack bulk band gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magic-angle semimetals

Abstract Breakthroughs in two-dimensional van der Waals heterostructures have revealed that twisting creates a moiré pattern that quenches the kinetic energy of electrons, allowing for exotic many-body states. We show that cold atomic, trapped ion, and metamaterial systems can emulate the effects of a twist in many models from one to three dimensions. Further, we demonstrate at larger angles (and argue at smaller angles) that by considering incommensurate effects, the magic-angle effect becomes a single-particle quantum phase transition (including in a model for twisted bilayer graphene in the chiral limit). We call these models “magic-angle semimetals”. Each contains nodes in the band structure and an incommensurate modulation. At magic-angle criticality, we report a nonanalytic density of states, flat bands, multifractal wave functions that Anderson delocalize in momentum space, and an essentially divergent effective interaction scale. As a particular example, we discuss how to observe this effect in an ultracold Fermi gas.

Materials Science↗
DOE OSTI2012

Band offsets of Al{sub 2}O{sub 3} and HfO{sub 2} oxides deposited by atomic layer deposition technique on hydrogenated diamond

High-k oxide insulators (Al{sub 2}O{sub 3} and HfO{sub 2}) have been deposited on a single crystalline hydrogenated diamond (H-diamond) epilayer by an atomic layer deposition technique at temperature as low as 120 Degree-Sign C. Interfacial electronic band structures are characterized by X-ray photoelectron spectroscopy. Based on core-level binding energies and valence band maximum values, valence band offsets are found to be 2.9 {+-} 0.2 and 2.6 {+-} 0.2 eV for Al{sub 2}O{sub 3}/H-diamond and HfO{sub 2}/H-diamond heterojunctions, respectively. Band gaps of the Al{sub 2}O{sub 3} and HfO{sub 2} have been determined to be 7.2 {+-} 0.2 and 5.4 {+-} 0.2 eV by measuring O 1s energy loss spectra, respectively. Both the Al{sub 2}O{sub 3}/H-diamond and HfO{sub 2}/H-diamond heterojunctions are concluded to be type-II staggered band configurations with conduction band offsets of 1.2 {+-} 0.2 and 2.7 {+-} 0.2 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Exotic Non-Abelian Topological Defects in Lattice Fractional Quantum Hall States

We investigate extrinsic wormholelike twist defects that effectively increase the genus of space in lattice versions of multicomponent fractional quantum Hall systems. Although the original band structure is distorted by these defects, leading to localized midgap states, we find that a new lowest flat band representing a higher genus system can be engineered by tuning local single-particle potentials. Remarkably, once local many-body interactions in this new band are switched on, we identify various Abelian and non-Abelian fractional quantum Hall states, whose ground-state degeneracy increases with the number of defects, i.e, with the genus of space. This sensitivity of topological degeneracy to defects provides a “proof of concept” demonstration that genons, predicted by topological field theory as exotic non-Abelian defects tied to a varying topology of space, do exist in realistic microscopic models. Specifically, our results indicate that genons could be created in the laboratory by combining the physics of artificial gauge fields in cold atom systems with already existing holographic beam shaping methods for creating twist defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Flat-Band-Enabled Triplet Excitonic Insulator in a Diatomic Kagome Lattice

The excitonic insulator (EI) state is a strongly correlated many-body ground state, arising from an instability in the band structure of narrow-gap semiconductors towards exciton formation. Here we show that the flat valence and conduction bands of a Yin-Yang Kagome lattice, as exemplified in a superatomic graphene lattice, conspire to enable an interesting state of triplet EI, based on first-principles Density Functional Theory (DFT) calculations combined with many-body GW and Bethe-Salpeter Equation (BSE). As an intrinsic property of topological flat bands, highly localized electron and hole wavefunctions significantly reduce the screening and enhance the exchange interaction, leading to an unusually high triplet exciton binding energy (~1.2 eV) exceeding the GW band gap by ~0.2 eV and a huge singlet-triplet splitting of ~0.4 eV. Here, the flat-bands-enabled triplet EI state also points to the possibility of complete population inversion between the two topological flat bands for the realization of excited quantum spin Hall effect. Our findings enrich once again the intriguing physics of flat bands, which has drawn broad interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Structural properties and band offset determination of p-channel mixed As/Sb type-II staggered gap tunnel field-effect transistor structure

The structural properties and band offset determination of p-channel staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterostructure tunnel field-effect transistor (TFET) grown by molecular beam epitaxy (MBE) were investigated. High resolution x-ray diffraction revealed that the active layers are strained with respect to 'virtual substrate.' Dynamic secondary ion mass spectrometry confirmed an abrupt junction profile at the In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} heterointerface and minimal level of intermixing between As and Sb atoms. The valence band offset of 0.37 {+-} 0.05 eV was extracted from x-ray photoelectron spectroscopy. A staggered band lineup was confirmed at the heterointerface with an effective tunneling barrier height of 0.13 eV. Thus, MBE-grown staggered gap In{sub 0.7}Ga{sub 0.3}As/GaAs{sub 0.35}Sb{sub 0.65} TFET structures are a promising p-channel option to provide critical guidance for the future design of mixed As/Sb type-II based complementary logic and low power devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Improved H 2 Evolution in Quaternary SCIGS Chalcopyrite Semiconductors

In a search for improved photocathode materials for fuel-producing photoelectrochemical cells, quaternary Ag x Cu 1-x Ga y In 1-y S 2 (0 ≤ x ≤ 1.0, 0 ≤ y ≤ 1.0) p-type, chalcopyrite semiconductors (SCIGS) were prepared and tested for photochemical hydrogen evolution. The study reported here is based on the preparation of bulk phases of the quaternary system. In contrast to thin-film studies of this system, this approach enables enhanced control of the materials' chemical, structural, and electronic properties. Compared to ternary CIGS electrode materials, the quaternary SCIGS materials provide improved photoelectrochemical and electrocatalytic properties. The quaternary system allows for adjustment of the band structures and photocatalytic abilities to a finer degree than is possible in the Ag x Cu 1-x GaS 2 or Ag x Cu 1-x InS 2 ternaries, and several of the quaternary Ag x Cu 1-x Ga y In 1-y S 2 compositions are found to show better water-splitting capability than the ternaries, even when a platinum co-catalyst is present in the ternary systems. Our work on quaternary compounds has led to finding unexpected optoelectric properties in ternary compounds of composition Ag x Cu 1-x GaS 2 . Specifically, a "V-shaped" plot of semiconductor composition versus band gap is observed, which is not easily correlated with the observed variation in semiconductor structure. Even more interesting is the observation that the silver-rich branch of this "V" produces obviously higher H 2 evolution rates than observed with the copper-rich branch.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Charge Separation in Monolayer WSe 2 by Strain Engineering: Implications for Strain-Induced Diode Action

Strain-engineering band structure in transition-metal dichalcogenides (TMDC) is a promising avenue toward capabilities in optoelectronics. For example, controlling the flow of optically generated quasiparticles can be achieved by a localized strain field which reduces the bandgap and generates an energy-band gradient that funnels neutral excitons to the strain apex. It would be even more advantageous to mimic a diode’s internal field, where both conduction and valence bands bend in the same direction, to separate electrons and holes. This can be achieved if the strain in the TMDC layer lowers both the conduction band minimum as well as the valence band maximum during strain-induced band narrowing. Here, we have used density functional theory (DFT) calculations of monolayer WSe 2 electronic structure under biaxial strain to show that WSe 2 has this property. In this work, to test the band bending experimentally, we combined localized strain with electrostatic doping to follow photoluminescence from excitons and positive or negative trions. In unstrained WSe 2 , both positive and negative trion emissions dominate over excitons away from charge neutrality. In contrast, for strained areas, negative trions accumulate, while positive trion emission is near zero away from charge neutrality, indicating a lack of holes. Hence, strain bends both conduction and valence bands down, similarly to the band bending in a PN-diode depletion region, providing an opportunity to separate electrons and holes via localized strain.

2D materials↗
DOE OSTI2016

Ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) with layered structures

The four ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) were obtained by reaction of the elements at 600–650 °C. They adopt an orthorhombic structure (space group Pnma, Z=4, with cell parameters ranging from a=9.9931(11) Å, b=3.7664(4) Å, c=18.607(2) Å for KGe{sub 3}As{sub 3} to a=10.3211(11) Å, b=4.0917(4) Å, c=19.570(2) Å for RbSn{sub 3}As{sub 3}) containing corrugated [Tt{sub 3}As{sub 3}] layers built from Tt-centred trigonal pyramids and tetrahedra forming five-membered rings decorated with As handles. They can be considered to be Zintl phases with Tt atoms in +4, +3, and +1 oxidation states. Band structure calculations predict that these compounds are semiconductors with narrow band gaps (0.71 eV in KGe{sub 3}As{sub 3}, 0.50 eV in KSn{sub 3}As{sub 3}). - Graphical abstract: Ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) contain corrugated layers with Tt atoms in three different oxidation states and are narrow band gap semiconductors. Display Omitted - Highlights: • ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) contains Tt atoms in three oxidation states. • The structure differs from NaGe{sub 3}P{sub 3} in terms of layer stacking arrangement. • The compounds are predicted to be narrow band gap semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electronic structure study of LaCoIn 5 and its comparison with CeCoIn 5

A central key to understanding heavy-fermion systems involves revealing how itinerant low-energy excitations emerge from local f moments. An effective way to understand the f -electron behavior is to compare the electronic structure of f -electron compounds with a reference isostructural compound with no f electrons. Here we present a systematic electronic structure study of LaCoIn 5 , which is a non- f reference compound of the heavy-fermion superconductor CeCoIn 5 . Our angle-resolved photoemission spectroscopy study of the three-dimensional Fermi surface and band structure of LaCoIn 5 highlights the rather three-dimensional electronic character of this compound. The conduction bands of LaCoIn 5 are almost identical to that of CeCoIn 5 , though obvious differences can be found in the low-energy electronic structure. Finally, we give a quantitative analysis of the Fermi pocket change in LaCoIn 5 and CeCoIn 5 , which may be helpful for understanding the important “large” and “small” Fermi surface issue in heavy-fermion compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of optoelectronic properties of cubic perovskite LaGaO{sub 3}

The structural, electronic, bonding and optical properties of cubic perovskite LaGaO{sub 3} have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is applied for the calculation of electronic and optical properties. The calculated lattice constant is in good agreement with the experimental result. The predicted band structure shows an indirect (M-X) band gap of 4.22 eV. The bonding in the material is of mixed covalent and ionic nature. Optical properties like dielectric function, refractive index, reflectivity, conductivity and absorption coefficient are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Structural phase transition and electronic properties in samarium chalcogenides

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Correlation-driven topological band inversion in VSe 2

Recent spectroscopic studies have uncovered topological surface states and band inversion in 1⁢T−VSe 2 , positioning this material at the intersection of correlated electron physics and nontrivial band topology. While previous interpretations attribute these features to surface strain, the microscopic origin of the topological band structure remains unresolved. Here, we present an alternative explanation based on electronic correlations, showing that a negative effective Hubbard interaction (𝑈 eff < 0) applied to the Se 4p orbitals can reproduce the experimentally observed band inversion at both the Γ and 𝑀 points. Using density functional theory (DFT) calculations with orbital-selective interactions, we demonstrate that this approach naturally gives rise to topological surface states without invoking structural distortions. In conclusion, our results highlight the crucial role of ligand orbital correlations in shaping band topology and provide a novel framework for understanding and engineering topological phases in chalcogenide-based quantum materials.

36 MATERIALS SCIENCE↗