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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

X-Ray Spectra from General Relativistic Radiation Magnetohydrodynamic Simulations of Thin Disks

We compare X-ray emission from several general relativistic, multifrequency, radiation magnetohydrodynamic simulations of thin black hole accretion disks with different accretion rates and spins. The simulations were performed using the M1 closure scheme, resolved with 12 frequency (energy) bins logarithmically spaced from 5 × 10 −3 to 5 × 10 3 ​​​ keV. We apply a general relativistic Monte Carlo transport code to postprocess the simulation data with greater fidelity in frequency resolution and Compton scattering treatment. Despite the relatively few energy bins and Kompaneets approximation to Compton scattering utilized in the M1 method, we find generally good agreement between the methods. Both produce prominent thermal profiles with peaks around 2–2.5 keV, where agreement is particularly strong and representative of the soft state. Both also find weaker (lower-luminosity) thermally sourced emission extending out to 100 keV due to the hotter innermost regions of the disks. Inverse Compton scattering becomes increasingly effective at hardening spectral outputs with increasing black hole spin, and becomes the dominant mechanism for photons that escape with energies between 10 to several hundred keV. At very high rates of spin, the radiation flux in this upscattered component becomes comparable to the thermal flux, a phenomenon typically associated with intermediate states. Beyond 10 4 keV, we observe faint, free–free emission from hot, optically thin coronal regions developing near the horizon, common to both spinning and nonspinning black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantum Disordered State of Magnetic Charges in Nanoengineered Honeycomb Lattice

Abstract A quantum magnetic state due to magnetic charges is never observed, even though they are treated as quantum mechanical variables in theoretical calculations. Here, the occurrence of a novel quantum disordered state of magnetic charges in a nanoengineered magnetic honeycomb lattice of ultra‐small connecting elements is demonstrated. The experimental research, performed using spin resolved neutron scattering, reveals a massively degenerate ground state, comprised of low integer and energetically forbidden high integer magnetic charges, that manifests cooperative paramagnetism at low temperature. The system tends to preserve the degenerate configuration even under large magnetic field application. It exemplifies the robustness of disordered correlation of magnetic charges in a 2D honeycomb lattice. The realization of quantum disordered ground state elucidates the dominance of exchange energy, which is enabled due to the nanoscopic magnetic element size in nanoengineered honeycomb. Consequently, an archetypal platform is envisaged to study quantum mechanical phenomena due to emergent magnetic charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Electrochemical Control of Magnetism on the Breathing Kagome Network of Li x ScMo 3 O 8

Controlling properties within a given functional inorganic material structure type is often accomplished through tuning the electronic occupation, which is in turn dictated by the elemental composition determined at the time of material preparation. We employ electrochemical control of the lithium content, with associated electronic occupancy control, to vary the magnetic properties of a material where a kagome-derived network of Mo 3 triangles carry the spin. In this case, Li is electrochemically inserted into LiScMo 3 O 8 , a layered compound containing a breathing Mo kagome network. Up to two additional Li can be inserted into LiScMo 3 O 8 , transforming it into Li 3 ScMo 3 O 8 . Li 2 ScMo 3 O 8 prepared by electrochemical lithiation is compared to the quantum spin liquid candidate compound Li 2 ScMo 3 O 8 prepared through high-temperature solid-state methods, which has a slightly different structural stacking sequence but a similar kagome-derived network. Magnetic measurements are supported by first-principles calculations, showing that electrons remain localized on the Mo clusters throughout the doping series. As x is varied in Li x ScMo 3 O 8 , the measurements and calculations reveal the evolution from a diamagnetic band insulator at x = 1 to a geometrically frustrated magnet at x = 2, back to a diamagnetic insulator at x = 3. These results indicate a likelihood of strong coupling between the degree of Li disorder and charge/magnetic ordering over the Mo 3 clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Machine Learning Framework for Modeling Ensemble Properties of Atomically Disordered Materials

Atomic disorder can strongly influence material properties such as charge transport, optical response, and catalytic activity. However, efficiently modeling these disorder effects remains challenging for first-principles methods due to the cost of sampling large configurational spaces and computing complex physical quantities. Recent advances of machine learning techniques, particularly graph neural networks (GNNs), has enabled the efficient and accurate predictions of complex material properties, offering promising tools for studying disordered systems. In this work, we present a general machine-learning-assisted computational framework that integrates equivariant GNNs with Monte Carlo simulations to compute the thermodynamic and ensemble-averaged functional properties of disordered materials. Using the surface-termination-disordered MXene monolayer Ti 3 C 2 T 2–x as a representative system, we find that electrical conductivity exhibits an emergent peak near the order–disorder phase transition temperature due to the interplay between electron scattering and doping. In contrast, optical conductivity remains largely insensitive to local atomic disorder and reflects the global surface chemical composition. These results highlight the role of atomic disorder in affecting material properties and demonstrate the potential of our approach for statistically modeling disorder effects in a wide range of materials such as high-entropy alloys and spin liquids.

MXene↗
DOE OSTI2022

Orbital selective Kondo effect in heavy fermion superconductor UTe2

Abstract Heavy fermion systems emerge from the collective Kondo effect, and their superconductivity can serve as a promising platform for realizing next-generation quantum technologies. However, it has been a great challenge to explore many-body effects in heavy fermion systems with ab-initio approaches. We computed the electronic structure of UTe 2 without purposive judgements, such as intentional selection of on-site Coulomb interaction and disregarding spin-orbit coupling. We show that U-5 f electrons are highly localized in the paramagnetic normal state, giving rise to the Kondo effect. It is also found that the hybridization between U-5 f and U-6 d predominantly in the orthorhombic a b -plane is responsible for the high-temperature Kondo effect. In contrast, the hybridization between U-5 f and Te-5 p along the c -axis manifests the Kondo scattering at a much lower temperature, which could be responsible for the low-temperature upturn of the c -axis resistivity. Our results show that the electron correlation in UTe 2 is orbital selective, which naturally elucidates the recent experimental observations of anomalous temperature dependence of resistivity. Furthermore, we suggest that the Kondo effect is suppressed at high pressure owing to weak localization of magnetic moments, which results from enhanced U-5 f electron hopping. Our discovery provides significant insight toward understanding anisotropic quantum behavior including selective re-entrant superconductivity in heavy fermion UTe 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A Systematic, Polynomial-Cost Approach to Exact Correlation Energies (Final Technical Report)

The full configuration interaction (FCI) wave function provides the exact solution to the Schrödinger equation in a given basis set. While FCI is intractable due to exponential computational costs, the many-body expansion (or the method of increments) can reduce scaling to a low-order polynomial with system size. This project entailed advances in the incremental FCI (iFCI) approach, designed to allow iFCI to reach larger system sizes and maintain its intrinsic high accuracy. This document describes advances in solvers for iFCI, strategies to treat multiple charge and spin states, and virtual state management methods to reduce memory requirements. Overall, this project allows iFCI to correlate (for the first time) 142 valence electrons in 444 orbitals in a realistic model of a transition metal complex.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Constraints on the Electromagnetic Counterpart of the Neutron-star–Black-hole Merger GW200115

We report the results of our follow-up campaign for the neutron-star—black-hole (NSBH) merger GW200115 detected during the O3 run of the Advanced LIGO and Advanced Virgo detectors. We obtained wide-field observations with the Deca-Degree Optical Transient Imager covering ~20% of the total probability area down to a limiting magnitude of w = 20.5 AB at ~23 hr after the merger. Our search for counterparts returns a single candidate (AT2020aeo), likely not associated with the merger. In total, only 25 sources of interest were identified by the community and later discarded as unrelated to the GW event. We compare our upper limits with the emission predicted by state-of-the-art kilonova simulations and disfavor high-mass ejecta (>0.1 M⊙), indicating that the spin of the system is not particularly high. By combining our optical limits with gamma-ray constraints from Swift and Fermi, we disfavor the presence of a standard short-duration burst for viewing angles ≲15° from the jet axis. Our conclusions are, however, limited by the large localization region of this GW event, and accurate prompt positions remain crucial to improving the efficiency of follow-up efforts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Interaction-induced topological phase transition and Majorana edge states in low-dimensional orbital-selective Mott insulators

Topological phases of matter are among the most intriguing research directions in Condensed Matter Physics. It is known that superconductivity induced on a topological insulator’s surface can lead to exotic Majorana modes, the main ingredient of many proposed quantum computation schemes. In this context, the iron-based high critical temperature superconductors are a promising platform to host such an exotic phenomenon in real condensed-matter compounds. The Coulomb interaction is commonly believed to be vital for the magnetic and superconducting properties of these systems. This work bridges these two perspectives and shows that the Coulomb interaction can also drive a canonical superconductor with orbital degrees of freedom into the topological state. Namely, we show that above a critical value of the Hubbard interaction the system simultaneously develops spiral spin order, a highly unusual triplet amplitude in superconductivity, and, remarkably, Majorana fermions at the edges of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Proximity-induced superconducting gap in the quantum spin Hall edge state of monolayer WTe2

The quantum spin Hall insulator is characterized by a bandgap in the two-dimensional (2D) interior and helical 1D edge states 1 , 2 , 3 . Inducing superconductivity in the helical edge state results in a 1D topological superconductor, a highly sought-after state of matter at the core of many proposals for topological quantum computing 4 . In the present study, we report the coexistence of superconductivity and the quantum spin Hall edge state in a van der Waals heterostructure, by placing a monolayer of 1T'-WTe 2 , a quantum spin Hall insulator 1 , 2 , 3 , on a van der Waals superconductor, NbSe 2 . Using scanning tunnelling microscopy and spectroscopy (STM/STS), we demonstrate that the WTe 2 monolayer exhibits a proximity-induced superconducting gap due to the underlying superconductor and that the spectroscopic features of the quantum spin Hall edge state remain intact. Taken together, these observations provide conclusive evidence for proximity-induced superconductivity in the quantum spin Hall edge state in WTe 2 , a crucial step towards realizing 1D topological superconductivity and Majorana bound states in this van der Waals material platform.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spin magnetometry as a probe of stripe superconductivity in twisted bilayer graphene

The discovery of alternating superconducting and insulating ground states in magic angle graphene has suggested an intriguing analogy with cuprate high-T c materials. In this paper we argue that the network states of small angle twisted bilayer graphene (TBG) afford a further perspective on the cuprates by emulating their stripe-ordered phases, as in La 1.875 Ba 0.125 CuO 4 . We show that the spin and valley quantum numbers of stripes in TBG graphene fractionalize, developing characteristic signatures in the tunneling density of states and the magnetic noise spectrum of impurity spins. By examining the coupling between the charge rivers we determine the superconducting transition temperature. Our study suggests that twisted bilayer graphene can be used for a controlled emulation of stripe superconductivity and quantum sensing experiments of emergent anyonic excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spreading resistance effects in tunneling spectroscopy of α–RuCl 3 and Ir 0.5 Ru 0.5 Cl 3

The Mott insulating state is the progenitor of many interesting quantum phases of matter including the famous high-temperature superconductors and quantum spin liquids. A recent candidate for novel spin liquid phenomena is α–RuCl 3 , a layered honeycomb Mott insulator whose electronic structure has been a source of mystery. In particular, scanning tunneling spectroscopy has indicated a Mott gap in α–RuCl 3 that is much lower than the 2-eV value observed in photoemission measurements. Here, we show that the origin of this discrepancy is a spreading resistance artifact associated with tunneling into highly resistive materials by comparing with prior experiments and numerical modeling. Furthermore, a similar phenomenon is also observed in a substitutional alloy, Ir 0.5 Ru 0.5 Cl 3 , that has a higher resistivity than the parent compound. While the tunneling measurements cannot be used to accurately measure the sample density of states for these materials, we can take advantage of the spreading resistance sensitivity to quantify the anisotropic resistivity of these layered materials and connect to previous macroscopic transport observations.

2-dimensional systems↗
DOE OSTI2025

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

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

NoRA: A Tensor Network Ansatz for Volume-Law Entangled Equilibrium States of Highly Connected Hamiltonians

Motivated by the ground state structure of quantum models with all-to-all interactions such as mean-field quantum spin glass models and the Sachdev-Ye-Kitaev (SYK) model, we propose a tensor network architecture which can accomodate volume law entanglement and a large ground state degeneracy. We call this architecture the non-local renormalization ansatz (NoRA) because it can be viewed as a generalization of MERA, DMERA, and branching MERA networks with the constraints of spatial locality removed. We argue that the architecture is potentially expressive enough to capture the entanglement and complexity of the ground space of the SYK model, thus making it a suitable variational ansatz, but we leave a detailed study of SYK to future work. We further explore the architecture in the special case in which the tensors are random Clifford gates. Here the architecture can be viewed as the encoding map of a random stabilizer code. We introduce a family of codes inspired by the SYK model which can be chosen to have constant rate and linear distance at the cost of some high weight stabilizers. We also comment on potential similarities between this code family and the approximate code formed from the SYK ground space.

Physics↗
DOE OSTI2025

Spin-informed universal graph neural networks for simulating magnetic ordering

The screening and discovery of magnetic materials are hindered by the computational cost of first-principles density-functional theory (DFT) calculations required to find the ground state magnetic ordering. Although universal machine-learning interatomic potentials (uMLIPs), also known as atomistic foundation models, offer high-fidelity models of many atomistic systems with significant speedup, they currently lack the inputs required for predicting magnetic ordering. In this work, we present a data-efficient, spin-informed graph neural network framework that incorporates spin degrees of freedom as inputs and preserves physical symmetries, extending the functionality of uMLIPs to simulate magnetic orderings. This framework speeds up DFT calculations through better initial guesses for magnetic moments, determines the ground-state ordering of bulk materials and even generalizes to magnetic ordering in surfaces. Furthermore, we implement a closed-loop anomaly detection approach that effectively addresses the classic "chicken-and-egg" problem of creating a high-quality dataset while developing a uMLIP, unearthing anomalies in large benchmark datasets and boosting model accuracy.

Xu, Wenbin↗
DOE OSTI2024

Floquet-driven indirect exchange interaction mediated by topological insulator surface states

Light drives offer a potential tool for the dynamical control of magnetic interactions in matter. We theoretically investigate the indirect exchange coupling between two parallel chains of magnetic impurities on the surface of a topological insulator, driven by a time-periodic circularly polarized light field in the high-frequency, off-resonant regime. We derive a closed-form analytic expression for the spin susceptibility of the photon-dressed topological insulator surface states and obtain the irradiation dependence of the Ising, Heisenberg, and Dzyaloshinskii-Moriya exchange couplings between the impurity chains. Our results show a two-pronged modification of these exchange couplings by periodic drives. First, the Ruderman-Kittel-Kasuya-Yosida (RKKY) oscillation period of the exchange couplings can be extended by enhancing the driving strength. Second, increasing driving strength enhances the envelope of RKKY oscillations of the Ising type while suppressing those of the Heisenberg type and Dzyaloshinskii-Moriya type. Furthermore, our work provides useful insights for realizing Floquet engineering of collinear and noncollinear indirect exchange interactions in topological insulating systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Vibrational Spin-Orbit Coupling Contributions to Excited State Decay of Ligand-to-Ligand Charge Transfer States

Controlling excited state relaxation processes is important in a variety of photochemical and photophysical processes, including the generation of ground and excited state spin polarization for quantum information science applications. Here, we address how specific static distortions – based on vibrational spin-orbit active modes at C2v symmetry determined by group theory – in a series of low-symmetry ligand-to-ligand charge transfer complexes enable direct spin-orbit coupling contributions to T1 → S0 excited state decay. These results are used to address spin-vibronic coupling contributions to T1 → S0 decay in a high-symmetry (tBu2bpy)Pt(S,S) (tBu2bpy = 4,4’-di-tert-butyl-2,2’-bipyridine and S,S = benzene-1,2-dithiolate) ligand-to-ligand charge transfer complex with effective C2v symmetry, where T1 relaxation is both spin- and orbitally forbidden due to the direct spin-orbit coupling matrix element being zero by symmetry. Low-frequency vibrations that involve a pyridine-pyridine twisting motion within the bpy ligand generate large ∂/∂Qi values that will contribute significantly to T1 → S0 relaxation. The work advances ligand design strategies for the generation of tailored T1 → S0 relaxation rates, which can be utilized to optimize the generation of electron spin polarization in radical-elaborated ligand-to-ligand charge transfer complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Localized triplons and site stuffing in the quantum dimer magnet BiYbGeO5

Thermodynamic and muon spin relaxation measurements have recently highlighted BiYbGeO5 as a new example of a rare-earth-based quantum dimer magnet with isolated Yb3+ spin-1/2 dimers. However, direct spectroscopic evidence of the triplet excitations and measurements of the structural disorder are lacking. In this work, polycrystalline BiYbGeO5 was synthesized using conventional high-temperature solid-state methods and investigated via high-resolution neutron powder diffraction and inelastic neutron scattering. Diffraction measurements down to 58 mK reveal no signatures of magnetic order and indicate that nearly 20% of Yb3+ sites are replaced by nonmagnetic Bi3+, introducing significant structural disorder. Inelastic neutron scattering shows dispersionless triplon excitations, consistent with localized, noninteracting spin dimers. Fits to the triplet excitation spectrum with an XXZ-type anisotropic exchange give 𝐽XX=0.100⁢(1)⁢meV and 𝐽Z=0.202⁢(1)⁢meV. These findings establish BiYbGeO5 as a structurally disordered but magnetically well-isolated quantum dimer system, providing a model platform for studying the resilience of entangled spin states to site dilution.

Kapoor, Rachit [Brock University, Canada]↗
DOE OSTI2024

Quantum control and Berry phase of electron spins in rotating levitated diamonds in high vacuum

Levitated diamond particles in high vacuum with internal spin qubits have been proposed for exploring macroscopic quantum mechanics, quantum gravity, and precision measurements. The coupling between spins and particle rotation can be utilized to study quantum geometric phase, create gyroscopes and rotational matter-wave interferometers. However, previous efforts in levitated diamonds struggled with vacuum level or spin state readouts. To address these gaps, we fabricate an integrated surface ion trap with multiple stabilization electrodes. This facilitates on-chip levitation and, for the first time, optically detected magnetic resonance measurements of a nanodiamond levitated in high vacuum. The internal temperature of our levitated nanodiamond remains moderate at pressures below 10 -5 Torr. We have driven a nanodiamond to rotate up to 20 MHz (1.2 × 10 9 rpm), surpassing typical nitrogen-vacancy (NV) center electron spin dephasing rates. Using these NV spins, we observe the effect of the Berry phase arising from particle rotation. In addition, we demonstrate quantum control of spins in a rotating nanodiamond. These results mark an important development in interfacing mechanical rotation with spin qubits, expanding our capacity to study quantum phenomena.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗