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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Spin-orbit–driven ferromagnetism at half moiré filling in magic-angle twisted bilayer graphene

Strong electron correlation and spin-orbit coupling (SOC) can have a profound influence on the electronic properties of materials. We examined their combined influence on a two-dimensional electronic system at the atomic interface between magic-angle twisted bilayer graphene and a tungsten diselenide crystal. We found that strong electron correlation within the moiré flatband stabilizes correlated insulating states at both quarter and half filling, and that SOC transforms these Mott-like insulators into ferromagnets, as evidenced by a robust anomalous Hall effect with hysteretic switching behavior. The coupling between spin and valley degrees of freedom could be demonstrated through control of the magnetic order with an in-plane magnetic field or a perpendicular electric field. Our findings establish an experimental knob to engineer topological properties of moiré bands in twisted bilayer graphene and related systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems

In this work, we discuss the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method including the equations necessary for an efficient implementation of response properties. Numerical aspects of the method including the truncation of the orbital space and integration of the amplitude equations are tested on some simple systems, and we provide some guidelines for applying the method in practice. The method is then applied to the 1D Hubbard model, the uniform electron gas (UEG) at warm, dense conditions, and some simple materials. The performance of model systems at high temperatures is encouraging: for the one-dimensional Hubbard model, FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects even at U = 8, and it allows for the computation of systematically improvable exchange–correlation energies of the warm, dense UEG over a wide range of conditions. We highlight the obstacles that remain in using the method for realistic ab initio calculations on materials

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

Emergent flat band and topological Kondo semimetal driven by orbital-selective correlations

Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in d-electron-based systems with crystalline lattices that feature destructive electronic interference, where they are often topological. Such flat bands, though, are generically located far away from the Fermi energy, which limits their capacity to partake in the low-energy physics. Here we show that electron correlations produce emergent flat bands that are pinned to the Fermi energy. We demonstrate this effect within a Hubbard model, in the regime described by Wannier orbitals where an effective Kondo description arises through orbital-selective Mott correlations. Moreover, the correlation effect cooperates with symmetry constraints to produce a topological Kondo semimetal. Our results motivate a novel design principle for Weyl Kondo semimetals in a new setting, viz.d-electron-based materials on suitable crystal lattices, and uncover interconnections among seemingly disparate systems that may inspire fresh understandings and realizations of correlated topological effects in quantum materials and beyond.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Light-induced electron spin qubit coherences in the purple bacteria reaction center protein

Photosynthetic reaction center proteins (RCs) provide ideal model systems for studying quantum entanglement between multiple spins, a quantum mechanical phenomenon wherein the properties of the entangled particles become inherently correlated. Following light-generated sequential electron transfer, RCs generate spin-correlated radical pairs (SCRPs), also referred to as entangled spin qubit (radical) pairs (SQPs). Understanding and controlling coherence mechanisms in SCRP/SQPs is important for realizing practical uses of electron spin qubits in quantum sensing applications. The bacterial RC (bRC) provides an experimental system for exploring quantum effects in the SCRP P 865 + Q A − , where P 865 , a special pair of bacteriochlorophylls, is the primary donor, and Q A is the primary quinone acceptor. In this study, we focus on understanding how local molecular environments and isotopic substitution, particularly deuteration, influence spin coherence times (T M ). Using high-frequency electron paramagnetic resonance (EPR) spectroscopy, we observed that the local environment surrounding P 865 and Q A plays a significant role in determining T M . Our findings show that while deuteration led to a modest increase in T M , particularly at low temperatures, but the effect was substantially smaller than predicted by classical nuclear spin diffusion alone. This result is in contrast to our previous study of the photosystem I (PSI) RC, where no increase in T M was observed upon deuteration. Theoretical modeling identified several methyl groups at key distances from the spin centers of both bRC and PSI, and methyl group tunneling at low temperatures has been previously suggested as a mechanism for enhanced spin decoherence. Additionally, our study revealed a strong dependence of spin coherence on the orientation of the external magnetic field, highlighting the influence of the protein microenvironment on spin dynamics. In conclusion, these results offer new insights for optimizing coherence times in quantum system design for quantum information science and sensing applications.

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

Strong interlayer charge transfer due to exciton condensation in an electrically isolated GaAs quantum well bilayer

We introduce a design of electrically isolated “floating” bilayer GaAs quantum wells (QW), in which application of a large gating voltage controllably and highly reproducibly induces charges that remain trapped in the bilayer after removal of the gating voltage. At smaller gate voltages, the bilayer is fully electrically isolated from external electrodes by thick insulating barriers. This design permits full control of the total and differential densities of two coupled 2D electron systems. The floating bilayer design provides a unique approach for studying systems inaccessible by simple transport measurements. It also provides the ability to measure the charge transfer between the layers, even when the in-plane resistivities of the 2D systems diverge. We measure the capacitance and inter-layer tunneling spectra of the QW bilayer with independent control of the top and bottom layer electron densities. Our measurements display strongly enhanced inter-layer tunneling current at v T =1, a signature of exciton condensation of a strongly interlayer-correlated bilayer system. With fully tunable densities of individual layers, the floating bilayer QW system provides a versatile platform to access previously unavailable information on the quantum phases in electron bilayer systems.

42 ENGINEERING↗
DOE OSTI2026

Deciphering and Manipulating Low Dimensional Magnetism

This program investigates the electronic structure and collective quantum phenomena of correlated magnetic materials using advanced angle-resolved photoemission spectroscopy (ARPES) and complementary probes, with a focus on three interrelated material families: (i) the semiconducting van der Waals magnet Cr₂Ge₂Te₆, (ii) metallic Fe-based van der Waals magnets including Fe₃GeTe₂ Fe₃GaTe₂, and Fe5GeTe₂, and (iii) kagome magnets such as FeGe, FeSn, and CsV₃Sb₅/CsCr₃Sb₅. In Cr₂Ge₂Te₆, our work established how spin excitations develop across a dimensional crossover as spins establish correlation to form long range order, providing a clean platform to isolate correlation effects. In metallic Fe-based magnets, we uncovered the dichotomy between flat and dispersive bands, revealed momentum-dependent electronic reconstructions tied to magnetic order, and demonstrated reversible, non-volatile electronic switching near room temperature, highlighting the strong coupling among spin, charge, and lattice degrees of freedom in metallic ferromagnets. In kagome magnets, we identified charge density wave formation, symmetry breaking, flat-band renormalization, and field-induced momentum-dependent electronic anisotropy, elucidating how geometric frustration and electronic correlations conspire to generate emergent quantum states. Collectively, these results establish a unified microscopic framework for understanding correlation-driven electronic reconstruction, symmetry breaking, and collective order across semiconducting and metallic magnetic systems, advancing DOE mission goals in quantum materials discovery and control.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coupled Hubbard ladders at weak coupling: Pairing and spin excitations

The Hubbard model provides a simple framework in which one can study how certain aspects of the electronic structure of strongly interacting systems can be tuned to optimize the superconducting pairing correlations and how these changes affect the mechanisms giving rise to them. Here we use a weak-coupling random phase approximation to study a two-dimensional Hubbard model with a unidirectional modulation of the hopping amplitudes as the system evolves from the uniform square lattice to an array of weakly coupled two-leg ladders. We find that the pairing correlations retain their dominant d x 2 - y 2- wavelike structure and that they are significantly enhanced for a slightly modulated lattice. This enhancement is traced backed to an increase in the strength of the spin-fluctuation pairing interaction due to favorable Fermi surface nesting in the modulated system. We then use a random-phase approximation BCS framework to examine the evolution of the neutron resonance in the superconducting state. We find that it changes only weakly for moderate modulations, but breaks up into two distinct resonances at incommensurate wave vectors in the limit of weakly coupled ladders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Approaching periodic systems in ensemble density functional theory via finite one-dimensional models

Ensemble density functional theory (EDFT) is a generalization of ground-state DFT, which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional 'particle in a box' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and local spin density approximation exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
NASA NTRS1978

Surface roughness measuring system

Significant height information of ocean waves, or peaks of rough terrain is obtained by compressing the radar signal over different widths of the available chirp or Doppler bandwidths, and cross-correlating one of these images with each of the others. Upon plotting a fixed (e.g., zero) component of the cross-correlation values as the spacing is increased over some empirically determined range, the system is calibrated. To measure height with the system, a spacing value is selected and a cross-correlation value is determined between two intensity images at a selected frequency spacing. The measured height is the slope of the cross-correlation value used. Both electronic and optical radar signal data compressors and cross-correlations are disclosed for implementation of the system.

Jain, A.↗
DOE OSTI2025

Micro-segregation phenomena and related spectroscopic signals in melt-grown β-Ga2O3 single crystals

One of the primary advantages of β-Ga2O3 over incumbent wide bandgap semiconductors is the ability to grow directly from the melt. Melt growth, using Czochralski or similar methods, results in impurities in the crystal which originate from the crucible, such as iridium and other transition metals like chromium. These impurities exhibit optoelectronic signatures useful for their identification and sensitive to the Fermi energy of a given crystal (i.e., signatures vary with the electrical conductivity of the matrix). In this work, we describe how laser Raman systems can be used to map and spatially correlate Cr3+ photoluminescence, electronic-coupled Raman scattering from Ir4+d–d internal transitions, and the Raman line attributed to hydrogenic shallow donors. Laser ablation inductively coupled plasma mass spectrometry directly measured spatially dependent relative metal concentrations and confirmed spectroscopic signals resulting from heterogeneities in impurity concentrations in β-Ga2O3 boules. Mapping of photoluminescence and Raman-related signatures is, thus, demonstrated as an effective and facile method for spatial measurement of chemical heterogeneities in both insulating and conductive melt-grown β-Ga2O3 crystals.

Dutton, Benjamin L. (ORCID:000000031272130X)↗
DOE OSTI2025

Magnon damping and mode softening in quantum double-exchange ferromagnets

We present a comprehensive analysis of the magnetic excitations and electronic properties of fully quantum double-exchange ferromagnets, i.e. systems where ferromagnetic (FM) ordering emerges from the competition between spin, charge, and orbital degrees of freedom, but without the canonical approximation of using classical localized spins. Specifically, we investigate spin excitations within the Kondo lattice-like model, as well as a two-orbital Hubbard Hamiltonian in proximity to the orbital-selective Mott phase. Computational analysis of the magnon dispersion, damping, and spectral weight within these models reveals unexpected phenomena, such as magnon mode softening and the anomalous decoherence of magnetic excitations as observed in earlier experimental efforts, but explained here without the use of the phononic degrees of freedom. We show that these effects are intrinsically linked to incoherent spectral features near the Fermi level, which arise due to the quantum nature of the local (on-site) triplets. This incoherent spectrum leads to a Stoner-like continuum on which spin excitations scatter, governing magnon lifetime and strongly influencing the dynamical spin structure factor. Our study explores the transition from coherent to incoherent magnon spectra by varying the electron density. Furthermore, we demonstrate that the magnitude of the localized spin mitigates decoherence by suppressing the incoherent spectral contributions near the Fermi level. We also discuss the effective J 1 –J 2 spin Hamiltonian, which can accurately describe the large doping region characterized by the magnon-mode softening. Finally, we show that this behavior is also present in multiorbital models with partially filled orbitals, namely, in systems without localized spin moments, provided that the model is in a strong coupling regime. Our results potentially have far-reaching implications for understanding FM ordering in various multi-band systems. These findings establish a previously unknown direct connection between the electronic correlations of those materials and spin excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Spin waves in doped graphene: A time-dependent spin density functional approach to collective excitations in paramagnetic two-dimensional Dirac fermion gases

In spin-polarized itinerant electron systems, collective spin-wave modes arise from dynamical exchange and correlation (xc) effects. We consider here spin waves in doped paramagnetic graphene with adjustable Zeeman-type band splitting. The spin waves are described using time-dependent spin density functional response theory, treating dynamical xc effects within the Slater and Singwi-Tosi-Land-Sjölander approximations. We obtain spin-wave dispersions and spin stiffnesses as a function of doping and spin polarization, and we discuss the prospects for their experimental observation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electronic states dressed by an out-of-plane supermodulation in the quasi-two-dimensional kagome superconductor CsV 3 Sb 5

CsV 3 Sb 5 has attracted much recent attention as the first quasi-two-dimensional (2D) kagome superconductor. While the kagome layers are 2D in nature, increasing evidence has pointed to the importance of out-of-plane correlation in this material. However, it remains unclear whether such correlation can change the fundamental electronic structure of the quasi-2D system. Here, we reveal this missing piece of information, using angle-resolved photoemission spectroscopy, complemented by scanning tunneling microscope measurements. The three-dimensional electronic structures in the high-temperature state are revealed, which agree well with density-functional theory calculations. Electron energy bands are observed in the low-temperature state that exhibit additional periodicities along the out-of-plane momentum. Furthermore, these results reveal a direct response to the out-of-plane electronic supermodulation in the single-particle spectral function of CsV 3 Sb 5 , thus establishing an electronic platform to examine emergent phenomena beyond 2D limit in kagome superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe

Nodal-line semimetals feature topologically protected band crossings between the bulk valence and conduction bands that extend along a finite dimension in the form of a line or a loop. While ZrSiS and similar materials have attracted extensive research as hosts for the nodal-line semimetallic phase, an alternative avenue has emerged in the form of isostructural rare-earth (RE)-based RESbTe materials. Such systems possess intriguing potentialities for harboring elements of magnetic ordering and electronic correlations owing to the presence of 4f electrons intrinsic to the RE elements. In this study, we have carried out angle-resolved photoemission spectroscopy (ARPES) and thermodynamic measurements in conjunction with first-principles computations on PrSbTe to elucidate its electronic structure and topological characteristics. Magnetic and thermal characterizations indicate the presence of well-localized 4f states with the absence of any discernible phase transition down to 2 K. The ARPES results reveal the presence of gapless Dirac crossings that correspond to a nodal-line along the X-R direction in the three-dimensional Brillouin zone. Furthermore, Dirac crossing that makes up the nodal line, which forms a diamond-shaped nodal plane centered at the center of the Brillouin zone, is also identified within the experimental resolution. In conclusion, this study on the electronic structure of PrSbTe contributes to the understanding of the pivotal role played by spin-orbit coupling in the context of the RESbTe family of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Bonding in zerovalent Ni compounds - NiN2 and Ni(N2)4 compared with NiCO and Ni(CO)4

Calculations are carried out on NiN2, which may be considered a prototypical metal surface-ligand system. A large Gaussian basis set and an MCPF treatment of electron correlation are used. Consideration is also given to the 2Sigma(+) states of NiN2(-), NiCO(-), and NiN2(+), the low-lying 2Delta and 2Pi states of NiN2(+), and the 1A1 states of Ni(CO)4 and Ni(N2)4.

Bauschlicher, Charles W., Jr.↗
DOE OSTI2020

Strongly correlated Chern insulators in magic-angle twisted bilayer graphene

Interactions between electrons and the topology of their energy bands can create unusual quantum phases of matter. Most topological electronic phases appear in systems with weak electron–electron interactions. The instances in which topological phases emerge only as a result of strong interactions are rare and mostly limited to those realized in intense magnetic fields. The discovery of flat electronic bands with topological character in magic-angle twisted bilayer graphene (MATBG) has created a unique opportunity to search for strongly correlated topological phases. Here we introduce a local spectroscopic technique using a scanning tunnelling microscope to detect a sequence of topological insulators in MATBG with Chern numbers C = ±1, ±2 and ±3, which form near filling factors of ±3, ±2 and ±1 electrons per moiré unit cell, respectively, and are stabilized by modest magnetic fields. One of the phases detected here (C = +1) was previously observed when the sublattice symmetry of MATBG was intentionally broken by a hexagonal boron nitride substrate, with interactions having a secondary role. We also demonstrate that strong electron–electron interactions alone can produce not only the previously observed phase, but also other unexpected Chern insulating phases in MATBG. The full sequence of phases that we observe can be understood by postulating that strong correlations favour breaking time-reversal symmetry to form Chern insulators that are stabilized by weak magnetic fields. Our findings illustrate that many-body correlations can create topological phases in moiré systems beyond those anticipated from weakly interacting models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Exact Landau Level Description of Geometry and Interaction in a Flatband

Flatbands appear in many condensed matter systems, including the two-dimensional electron gas in a high magnetic field, correlated materials, and moiré heterostructures. They are characterized by intrinsic geometric properties such as the Berry curvature and Fubini-Study metric. The influence of the band geometry on electron-electron interaction is difficult to understand analytically because the geometry is in general nonuniform in momentum space. In this work, we study the topological flatband of Chern number C = 1 with a momentum-dependent but positive definite Berry curvature that fluctuates in sync with Fubini-Study metric. We derive an exact correspondence between such ideal flatbands and Landau levels and show that the band geometry fluctuation gives rise to a new type of interaction in the corresponding Landau levels that depends on the center of mass of two particles. We characterize such interactions by generalizing the usual Haldane pseudopotentials. This mapping gives exact zero-energy ground states for short-ranged repulsive generalized pseudopotentials in flatbands, in analogy to fractional quantum Hall systems. Driving the center-of-mass interactions beyond the repulsive regime leads to a dramatic reconstruction of the ground states towards gapless phases. The generalized pseudopotential could be a useful basis for future numerical studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗