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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Higher Vortexability: Zero-Field Realization of Higher Landau Levels

The rise of moiré materials has led to experimental realizations of integer and FCIs in small or vanishing magnetic fields. At the same time, a set of minimal conditions sufficient to guarantee an Abelian fractional state in a flat band were identified, namely “ideal" or “vortexable" quantum geometry. Such vortexable bands share essential features with the LLL, while excluding the need for more fine-tuned aspects such as flat Berry curvature. A natural and important generalization is to ask if such conditions can be extended to capture the quantum geometry of higher Landau levels, particularly the first (1LL), where non-Abelian states at ν = 1/2, 2/5 are known to be competitive. The possibility of realizing these states at zero magnetic field, and perhaps even more exotic ones, could become a reality if we could identify the essential structure of the 1LL in Chern bands. In this work, we introduce a precise definition of 1LL quantum geometry, along with a figure of merit that measures how closely a given band approaches the 1LL. Furthermore, periodically strained Bernal graphene is shown to realize such a 1LL structure even in zero magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2022

Chemical Control of Magnetism in the Kagome Metal CoSn 1 – x In x : Magnetic Order from Nonmagnetic Substitutions

As a two-dimensional structural motif, the kagome net produces many interesting magnetic and electronic properties. In particular, this lattice produces flat electronic bands with a large density of states. When the chemical potential is positioned within these flat bands, electronic instabilities can result. For the kagome metal CoSn, this alignment is not realized, the flat bands are completely filled, and the compound is a Pauli paramagnet. For this study, we have grown crystals and powders of CoSn 1 – x In x and shown that replacing Sn with In moves the chemical potential into the flat band region, as expected from simple electron counting. This is supported by band structure calculations, heat capacity measurements, and angle-resolved photoemission spectroscopy. The increased density of states results in the emergence of antiferromagnetic order evidenced by magnetic susceptibility, Mössbauer spectroscopy, and neutron diffraction data. The Néel temperature reaches a maximum of 32 K. The emergence of magnetic order when introducing a nonmagnetic element into a nonmagnetic kagome metal is striking. This work provides clear evidence that flat bands arising from electronically frustrated lattices in bulk crystals provide a new and powerful way to realize correlated ground states controlled by crystal chemistry.

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

Theory and Simulation of Metal–Insulator–Semiconductor (MIS) Photoelectrodes

A metal–insulator–semiconductor (MIS) structure is an attractive photoelectrode-catalyst architecture for promoting photoelectrochemical reactions, such as the formation of H 2 by proton reduction. The metal catalyzes the generation of H 2 using electrons generated by photon absorption and charge separation in the semiconductor. The insulator layer between the metal and the semiconductor protects the latter element from photo-corrosion and, also, significantly impacts the photovoltage at the metal surface. Understanding how the insulator layer determines the photovoltage and what properties lead to high photovoltages is critical to the development of MIS structures for solar-to-chemical energy conversion. Herein, we present a continuum model for charge-carrier transport from the semiconductor to the metal with an emphasis on mechanisms of charge transport across the insulator. The polarization curves and photovoltages predicted by this model for a Pt/HfO 2 /p-Si MIS structure at different HfO 2 thicknesses agree well with experimentally measured data. The simulations reveal how insulator properties (i.e., thickness and band structure) affect band bending near the semiconductor/insulator interface and how tuning them can lead to operation closer to the maximally attainable photovoltage, the flat-band potential. This phenomenon is understood by considering the change in tunneling resistance with insulator properties. The model shows that the best MIS performance is attained with highly symmetric semiconductor/insulator band offsets (e.g., BeO, MgO, SiO 2 , HfO 2 , or ZrO 2 deposited on Si) and a low to moderate insulator thickness (e.g., between 0.8 and 1.5 nm). Beyond 1.5 nm, the density of filled interfacial trap sites is high and significantly limits the photovoltage and the solar-to-chemical conversion rate. These conclusions are true for photocathodes and photoanodes. This understanding provides critical insight into the phenomena enhancing and limiting photoelectrode performance and how this phenomenon is influenced by insulator properties. The study gives guidance toward the development of next-generation insulators for MIS structures that achieve high performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Atomistic modeling of energy band alignment in CdSeTe surfaces

Atomistic modeling based on Desnity Functional Theory (DFT)- 1/2 method coupled with surface Green’s function has been employed to investigate the energy band alignment results in cadmium selenium telluride (CdSeTe) surfaces. The structural and electronic properties of the bulk ternary alloy were established before cleaving the CdSeTe low index surface facets. The dependency of atomic-scale electronic features on different plane orientations was explored by studying the energy band alignment diagrams in the unreconstructed and reconstructed surfaces. While the low index CdSeTe surface geometry reconstructions replicate the CdTe surface geometries, the energy band alignment features of the unreconstructed and reconstructed CdSeTe surfaces differ from those observed in CdTe low index surfaces. The structurally relaxed reconstructed CdSeTe surface results in purely flat bands as opposed to an internal cusp feature observed in CdTe surfaces. The presence of an internal energy cusp in CdTe(111) surfaces is expected to play a key role in enhancing the hole charge transport towards the back of CdTe-only solar cell device and the absence of such feature in CdSeTe surface may explain one of the reason for the lower performance of CdSeTe-only solar cell seen experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Dilute Paramagnetism and Non-Trivial Topology in Quasicrystal Approximant Fe4Al13

A very fundamental property of both weakly and strongly interacting materials is the nature of their magnetic response. In this work, we detail the growth of crystals of the quasicrystal approximant Fe4Al13 with an Al flux solvent method. We characterize our samples using electrical transport and heat capacity, yielding results consistent with a simple non-magnetic metal. However, magnetization measurements portray an extremely unusual response for a dilute paramagnet and do not exhibit the characteristic Curie behavior expected for a weakly interacting material at high temperature. Electronic structure calculations confirm metallic behavior but also indicate that each isolated band near the Fermi energy hosts non-trivial topologies, including strong, weak, and nodal components, with resultant topological surface states distinguishable from bulk states on the (001) surface. With half-filled flat bands apparent in the calculation, but an absence of long-range magnetic order, the unusual quasi-paramagnetic response suggests the dilute paramagnetic behavior in this quasicrystal approximant is surprising and may serve as a test of the fundamental assumptions that are taken for granted for the magnetic response of weakly interacting systems.

Avers, Keenan E. (ORCID:0000000223441939)↗
DOE OSTI2024

Quantum stabilization and flat hydrogen-based bands of nitrogen-doped lutetium hydride

We explore the electronic and structural properties of Lu-H-N structures with specific N,H ordering due to their remarkably narrow hydrogen-based bands at the Fermi level. Although exhibits a classical instability persisting up to 17 GPa, it is anharmonically stable near ambient pressure when accounting for quantum nuclear effects. The presence of flat bands near is understood to arise from destructive quantum interference between and surrounding orbitals, with certain types of defects leaving the flat bands unaffected. The results suggest that if this system is superconducting, there is an optimal pressure near ambient where the superconducting is maximized by anharmonically stabilized low-frequency and nonadiabatically coupled high-frequency hydrogen modes. Despite the metastability of this structure, its dynamical stability when modeled beyond a classical harmonic approach suggests the narrow bands near do not cause structural distortions in certain Lu-H-N stoichiometries.

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

UOTe: Kondo‐Interacting Topological Antiferromagnet in a Van der Waals Lattice

Since the initial discovery of 2D van der Waals (vdW) materials, significant effort has been made to incorporate the three properties of magnetism, band structure topology, and strong electron correlations—to leverage emergent quantum phenomena and expand their potential applications. However, the discovery of a single vdW material that intrinsically hosts all three ingredients has remained an outstanding challenge. Here, in this work, the discovery of a Kondo-interacting topological antiferromagnet is reported in the vdW 5f electron system UOTe. It has a high antiferromagnetic (AFM) transition temperature of 150 K, with a unique AFM configuration that breaks the combined parity and time reversal (PT) symmetry in an even number of layers while maintaining zero net magnetic moment. This angle-resolved photoemission spectroscopy (ARPES) measurements reveal Dirac bands near the Fermi level, which combined with the theoretical calculations demonstrate UOTe as an AFM Dirac semimetal. Within the AFM order, the presence of the Kondo interaction is observed, as evidenced by the emergence of a 5ƒ flat band near the Fermi level below 100 K and hybridization between the Kondo band and the Dirac band. The density functional theory calculations in its bilayer form predict UOTe as a rare example of a fully-compensated AFM Chern insulator.

36 MATERIALS SCIENCE↗
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 OSTI2023

Electronic signatures of successive itinerant, antiferromagnetic transitions in hexagonal La 2 Ni 7

We use high-resolution angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to study the electronic and magnetic properties of La 2 Ni 7 , an itinerant magnetic system with a series of three magnetic transition temperatures upon cooling, which end in a small moment antiferromagnetic (smAFM) ground state. Our APRES data reveal several electron and hole pockets that have hexagonal symmetry near the Γ point. We observe significant reconstruction of the band structure upon successive magnetic transitions at T 1 ~ 61 K, T 2 ~ 57 K and T 3 ~ 42 K. Several features observed in ARPES data were reasonably well reproduced by DFT calculations, while others were not. In particular, the flat band near E f predicted by DFT in AFM state, was seemingly absent in ARPES data. Our results detail the effects of magnetic ordering on the electronic structure in a Ni-based small moment antiferromagnet and highlight challenges of current computational methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Dynamical moment fragmentation in the all-in all-out pyrochlore Nd 2 ⁢Sn 2⁢ O 7

We report single crystal neutron spectroscopy and bulk characterization on hydrothermally grown Nd 2 Sn 2 O 7 , revealing magnetic moment fragmentation embedded within the all-in–all-out ordered state. The spectra reveal a nearly flat band with pinch-point momentum dependence accompanied by dispersive branches that produce half-moon features across multiple Brillouin zones. These defining signatures are captured quantitatively by a minimal dipolar-octupolar spin Hamiltonian, demonstrating excellent agreement between experiment and theory. The higher flat-mode energy helps account for the absence of dynamical interference in prior μSR studies, while the lack of any photon-like excitation imposes strict constraints on the proposed Coulombic antiferromagnet scenario. Furthermore, our results extend moment fragmentation to Nd 2 Sn 2 O 7 and identify it as a clean, tractable platform for quantitative exploration of emergent gauge field physics in frustrated magnets.

DC susceptibility measurements↗
DOE OSTI2023

Multi-Electron Transfer at H-Terminated p-Si Electrolyte Interfaces: Large Photovoltages under Inversion Conditions

Here, photovoltages for hydrogen terminated p-Si(111) in an acetonitrile electrolyte were quantified with methyl viologen [1,1'-(CH 3 ) 2 -4,4'-bipyridinium](PF 6 ) 2 , abbreviated MV 2+ , and [Ru(bpy) 3 ](PF 6 ) 2 , where bpy is 2,2'-bipyridine, that respectively undergo two and three one-electron transfer reductions. The reduction potentials, E°, of the two MV 2+ reductions occurred at energies within the forbidden bandgap, while the three [Ru(bpy) 3 ] 2+ reductions occurred within the continuum of conduction band states. Bandgap illumination resulted in reduction that were more positive than that measured with a degenerately doped n + -Si demonstrative of a photovoltage, Vph, that increased in the order: MV 2+/+ (260 mV) < MV +/0 (400 mV) < Ru 2+/+ (530 mV) ~ Ru +/0 (540 mV) ~ Ru 0/– (550 mV). Pulsed 532 nm excitation generated electron-hole pairs whose dynamics were nearly constant under depletion conditions and increased markedly as the potential was raised or lowered. A long wavelength absorption feature assigned to conduction band electrons provided additional evidence for the presence of an inversion layer. Collectively, the data reveal that the most optimal photovoltage, as well at the longest electron-hole pair lifetime and the highest surface electron concentration, occur when E° lies energetically within the unfilled conduction band states where an inversion layer is present. The bell-shaped dependence for electron-hole pair recombination with the surface potential was predicted by the time-honored SRH model providing a clear indication that this interface provides access to all four bias conditions, i.e., accumulation, flat band, depletion, and inversion. The implications of these findings for photocatalysis applications and solar energy conversion are discussed.

14 SOLAR ENERGY↗
DOE OSTI2021

Complex Dirac-like Electronic Structure in Atomic Site-Ordered Rh 3 In 3.4 Ge 3.6

We report the synthesis via an indium flux method of a novel single-crystalline compound Rh 3 In 3.4 Ge 3.6 that belongs to the cubic Ir 3 Ge 7 structure type. In Rh 3 In 3.4 Ge 3.6 , the In and Ge atoms preferentially occupy, respectively, the 12d and 16f sites of the Im3¯m space group, thus creating a colored variant of the Ir 3 Ge 7 structure. Like the other compounds of the Ir 3 Ge 7 family, Rh 3 In 3.4 Ge 3.6 shows potential as a thermoelectric, displaying a relatively large power factor, PF ~ 2 mW/cm K 2 , at a temperature T ~ 225 K, albeit showing a modest figure of merit, ZT = 8 x 10 -4 , because of the lack of a finite band gap. These figures might improve through a use of chemical substitution strategies to achieve band gap opening. Remarkably, electronic band structure calculations reveal that this compound displays a complex Dirac-like electronic structure relatively close to the Fermi level. The electronic structure is composed of several Dirac type-I and type-II nodes, and even Dirac type-III nodes that result from the touching between a flat band and a linearly dispersing band. Here, this rich Dirac-like electronic dispersion suggests the possibility to observe experimentally Dirac type-III nodes and study their role in the physical properties of Rh 3 In 3.4 Ge 3.6 and related Ir 3 Ge 7 -type materials.

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

Realizing Kagome Band Structure in Two-Dimensional Kagome Surface States of RV 6 Sn 6 (R = Gd, Ho)

Here, we report angle resolved photoemission experiments on a newly discovered family of kagome metals RV 6 Sn 6 (R = Gd, Ho). Intrinsic bulk states and surface states of the vanadium kagome layer are differentiated from those of other atomic sublattices by the real-space resolution of the measurements with a small beam spot. Characteristic Dirac cone, saddle point, and flat bands of the kagome lattice are observed. Our results establish the two-dimensional (2D) kagome surface states as a new platform to investigate the intrinsic kagome physics.

2-dimensional systems↗
DOE OSTI2023

Interplay between magnetism and band topology in the kagome magnets R Mn 6 Sn 6

Kagome-lattice magnets R Mn 6 Sn 6 recently emerged as a new platform to exploit the interplay between magnetism and topological electronic states. Some of the most exciting features of this family are the dramatic dependence of the easy magnetization direction on the rare-earth specie, despite other magnetic and electronic properties being essentially unchanged, and the kagome geometry of the Mn planes that in principle can generate flat bands and Dirac points; gapping of the Dirac points by spin-orbit coupling has been suggested recently to be responsible for the observed anomalous Hall response in the member TbMn 6 Sn 6 . In this paper, we address both issues with ab initio calculations. We have discovered the significant role played by higher-order crystal-field parameters and rare-earth magnetic anisotropy constants in these systems. Further, we demonstrate that the microscopic origin of rare-earth magnetic anisotropy can also be quantified and understood at various levels: ab initio, phenomenological, and analytical. In particular, using a simple and physically transparent analytical model based on perturbation theory, we are able to explain, with full quantitative agreement, the evolution of rare-earth magnetic anisotropy across the series. We analyze in detail the topological properties of Mn-dominated bands and demonstrate how they emerge from the multiorbital planar kagome model. We further show that, despite this fact, most of the topological features at the Brillouin zone corner K are strongly 3D and therefore cannot explain the observed quasi-2D anomalous Hall effect, while the most pronounced quasi-2D dispersion are too far removed from the Fermi level. By employing self-consistent calculations with ab initio many-body approaches, we demonstrate that the exchange-correlation effects beyond the density functional theory for itinerant Mn- d electrons do not significantly alter the obtained electronic and magnetic structure. Therefore, we conclude that, contrary to previous claims, the most pronounced 2D kagome-derived topological band features bear little relevance to transport in RMn 6 Sn 6 , albeit they may possibly be brought to focus by electron or hole doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Mechanism for Anomalous Hall Ferromagnetism in Twisted Bilayer Graphene

Motivated by the recent observation of an anomalous Hall effect in twisted bilayer graphene, here we use a lowest Landau level model to understand the origin of the underlying symmetry-broken correlated state. This effective model is rooted in the occurrence of Chern bands which arise due to the coupling between the graphene device and its encapsulating substrate. Our model exhibits a phase transition from a spin-valley polarized insulator to a partial or fully valley unpolarized metal as the bandwidth is increased relative to the interaction strength, consistent with experimental observations. In sharp contrast to standard quantum Hall ferromagnetism, the Chern number structure of the flat bands precludes an instability to an intervalley coherent phase, but allows for an excitonic vortex lattice at large interaction anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

Multi-band reflector antenna with double-ring element frequency selective subreflector

Frequency selective subreflectors (FSS) are often employed in the reflector antenna system of a communication satellite or a deep space exploration vehicle for multi-frequency operations. In the past, FSS's have been designed for diplexing two frequency bands. For example, the Voyager FSS was designed to diplex S and X bands and the TDRSS FSS was designed to diplex S and Ku bands. Recently, NASA's CASSINI project requires an FSS to multiplex four frequency (S/X/Ku/Ka) bands. Theoretical analysis and experimental verifications are presented for a multi-band flat pannel FSS with double-ring elements. Both the exact formulation and the thin-ring approximation are described for analyzing and designing this multi-ring patch element FSS. It is found that the thin-ring approximation fails to predict the electrically wide ring element FSS's performance. A single screen double-ring element FSS is demonstrated for the tri-band system that reflects the X-band signal while transmitting through the S- and Ku-band signals. In addition, a double screen FSS with non-similar double-ring elements is presented for the Cassini's four-band system which reflects the X- and Ka-band signals while passing the S- and Ku-band signals. To accurately predict the FSS effects on a dual reflector antenna's radiation pattern, the FSS subreflector's transmitted/reflected field variation as functions of the polarization and incident angles with respect to the local coordinates was taken into account. An FSS transmission/reflection coefficient table is computed for TE and TM polarizations at various incident angles based on the planar FSS model. Next, the hybrid Geometric Optics (GO) and Physical Optics (PO) technique is implemented with linearly interpolating the FSS table to efficiently determine the FSS effects in a dual reflector antenna.

Wu, Te-Kao↗