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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Altermagnetism in NiSi and Antiferromagnetic Candidate Materials with Non‐Collinear Spins

Recently, a new class of magnetic phenomenon, called altermagnetism, is proposed where the underlying spin configuration resembles antiferromagnetic structure, but the system violates PT (PT: Parity times Time reversal) symmetry due to the alternation of crystalline symmetry across magnetic ions. Although the original idea is proposed for the collinear spin structure, a recent report by Cheong et al. has suggested that antiferromagnetic materials with non-collinear spin structure and local alternation of crystalline arrangement can also manifest altermagnetism. Besides breaking the PT symmetry, altermagnetic compounds are also expected to exhibit anomalous Hall effects of odd orders. Here, possible candidates are discussed in this regard. One example is nickel monosilicide, which is recently shown to exhibit high temperature antiferromagnetism with non-collinear spin structure. It fulfills both criteria of breaking the PT symmetry and manifesting nonlinear anomalous Hall effect. In addition to NiSi, other potential antiferromagnetic materials are also discussed with non-collinear spin configuration for the exploration of altermagnetic states.

altermagnetism↗
DOE OSTI2024

Highly Anisotropic Drude-Weight-Reduction and Enhanced Linear-Dichroism in van der Waals Weyl Semimetal T d -MoTe 2 with Coherent Interlayer Electronic Transport

Weyl semimetal (WSM) states can be achieved by breaking spatial-inversion symmetry or time reversal symmetry. However, the anisotropy of the energy reduction contributing to the emergence of WSM states has seldom been investigated by experiments. A van der Waals metal MoTe 2 exhibits a type-II WSM phase below the monoclinic-to-orthorhombic-phase-transition temperature T c ~ 250 K. Here, in this work, a combined linearly polarized optical-spectroscopy and electrical-transport study of MoTe 2 is reported at different temperatures. The Drude components in the a-axis, b-axis, and c-axis optical conductivity spectra, together with the metallic out-of-plane and in-plane electrical resistivities, indicate the coherent inter-layer and in-plane charge transports. Moreover, the Drude weight in σ 1a (ω), rather than the Drude weights in σ 1b (ω) and σ 1c (ω), decreases dramatically below T c , which exhibits a highly anisotropic decrease in its Drude weight and thus suggests a strongly anisotropic reduction of the electronic kinetic energy in the WSM phase. Furthermore, below T c , due to the in-plane anisotropic spectral-weight transfer from Drude component to high-energy region, the in-plane inter-band-absorption anisotropy increases remarkably ≈770 meV, and has the largest value (≈0.68) of normalized linear dichroism among the reported type-II WSMs. The work sheds light on seeking new WSMs and developing novel photonic devices based on WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

LSM and CPT

We study a number of 1+1d lattice models with anti-unitary symmetries that simultaneously reflect space and reverse time. Some of these symmetries are anomalous, leading to Lieb-Schultz-Mattis-type constraints, thus excluding a trivially gapped phase. Examples include a mod 8 anomaly in the Majorana chain and various mod 2 anomalies in the spin chain. In some cases, there is an exact, non-anomalous lattice symmetry that flows in the continuum to CPT. In some other cases, the CPT symmetry of the continuum theory is emergent or absent. Depending on the model, the anomaly of the lattice model is matched in the continuum in different ways. In particular, it can be mapped to an emergent anomaly of an emanant symmetry.

Anomalies in Field and String Theories↗
DOE OSTI2020

Fermionic Finite-Group Gauge Theories and Interacting Symmetric/Crystalline Orders via Cobordisms

We formulate a family of spin Topological Quantum Field Theories (spin-TQFTs) as fermionic generalization of bosonic Dijkgraaf–Witten TQFTs. They are obtained by gauging G-equivariant invertible spin-TQFTs, or, in physics language, gauging the interacting fermionic Symmetry Protected Topological states (SPTs) with a finite group G symmetry. We use the fact that the torsion part of the classification is given by Pontryagin duals to spin-bordism groups of the classifying space BG. We also consider unoriented analogues, that is G-equivariant invertible pin ± -TQFTs (fermionic time-reversal-SPTs) and their gauging. We compute these groups for various examples of abelian G using Adams spectral sequence and describe all corresponding TQFTs via certain bordism invariants in 3, 4 and other dimensions. This gives explicit formulas for the partition functions of spin-TQFTs on closed manifolds with possible extended operators inserted. The results also provide explicit classification of ’t Hooft anomalies of fermionic QFTs with finite abelian group symmetries in one dimension lower. We construct new anomalous boundary spin-TQFTs (surface fermionic topological orders). Finally, we explore SPT and symmetry enriched topologically (SET) ordered states, and crystalline SPTs protected by space-group (e.g. translation Z) or point-group (e.g. reflection, inversion or rotation C m ) symmetries, via the layer-stacking construction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Theory of multi-orbital topological superconductivity in transition metal dichalcogenides

We study possible superconducting states in transition metal dichalcogenide (TMD) monolayers, assuming an on-site pairing potential that includes both intra- and inter-orbital terms. We find that if the mirror symmetry with respect to the system’s plane is broken (e.g., by a substrate), this type of pairing can give rise to unconventional superconductivity, including time-reversal-invariant nodal and fully gapped topological phases. Using a multi-orbital renormalization group procedure, we show how these phases may result from the interplay between the local Coulomb repulsion, Hund’s rule coupling, and phonon-mediated attraction. In particular, for a range of interaction parameters, the system transitions from a trivial phase to a nodal phase and finally to a gapped topological phase upon increasing the strength of the mirror symmetry breaking term.

36 MATERIALS SCIENCE↗
DOE OSTI2021

IrRep: Symmetry eigenvalues and irreducible representations of ab initio band structures

Here, we present IrRep – a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the [CheckTopologicalMat: https://www.cryst.ehu.es/cgi-bin/cryst/programs/magnetictopo.pl] routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

3D seismic imaging of a fracture damage zone controlling reservoir compartmentalization at the Raft River EGS using multi-azimuth walkaway VSP

Accurate imaging of steeply dipping fracture zones in crystalline enhanced geothermal systems (EGS) is critical for constraining permeability architecture and guiding stimulation design. However, such structures remain poorly resolved by conventional surface seismic methods. We present a fully three-dimensional (3D) elastic-waveform inversion-migration workflow applied to multi-azimuth walkaway vertical seismic profiling (VSP) data acquired in a deviated borehole at the Raft River EGS. The workflow integrates first-arrival traveltime tomography, multi-scale elastic waveform inversion (EWI), and elastic least-squares reverse-time migration (ELSRTM) to recover high-resolution compressional-and shear-wave velocity models and to image structural discontinuities in the crystalline basement. The results reveal a laterally continuous low-velocity anomaly, with shear-wave velocity reductions of 25-30%, consistent with fractureinduced mechanical weakening. Two steeply dipping discontinuities bound a 50-80 m wide fracture damage zone. Independent constraints from microseismic clustering and geochemical compartmentalization corroborate the geometry and structural significance of this feature. Synthetic modeling further confirms that structures of this scale are resolvable (~30 m). These findings indicate that the Narrows structure is a distributed fracture damage zone rather than a discrete fault plane. By resolving fracture-zone geometry at the tens-of-meters scale using a single borehole, this workflow provides a practical and transferable approach for improving structural characterization, reducing uncertainty in permeability architecture, and supporting reservoir modeling and stimulation design in fractured crystalline EGS reservoirs.

58 GEOSCIENCES↗
DOE OSTI2022

SREMI: Super-resolution electromagnetic imaging with single-channel ground-penetrating radar

High-resolution near-surface imaging has important applications in civil engineering, infrastructure inspection, military threat detection, geological characterization, and lunar and planetary exploration. Zero-offset, singlechannel ground penetrating radar (GPR) imaging is an established technique for near-surface target imaging and sensing but often suffers from low spatial resolution and imaging artifacts, especially of deep structures. In response, we formulate the GPR imaging as a dual-sparsity optimization problem, and develop a super-resolution electromagnetic imaging method based on a fast iterative shrinkage-thresholding algorithm. We develop our GPR imaging method in the framework of electromagnetic exploding-reflectors simulation theory, therefore the imaging method is computationally efficient. In this work, we demonstrate through synthetic and field data examples that our method can produce sharper, more reliable images with fewer artifacts compared with single-pass reverse-time migration GPR method, thus leading to improved near-surface interpretation and object identification.

58 GEOSCIENCES↗
DOE OSTI2023

Efficient Bayesian inference with latent Hamiltonian neural networks in No-U-Turn Sampling

When sampling for Bayesian inference, one popular approach in the computational field is to use Hamiltonian Monte Carlo (HMC) and specifically the No-U-Turn Sampler (NUTS), which automatically decides the end time of the Hamiltonian trajectory. However, HMC and NUTS can require numerous numerical gradients of the target density and can prove slow in practice when relying on computationally expensive forward models. We propose Latent Hamiltonian neural networks (L-HNNs) with HMC and NUTS for solving Bayesian inference problems. Once trained, L-HNNs do not require numerical gradients of the target density during sampling, and hence numerous evaluations of the forward computational model. Moreover, L-HNNs satisfy important properties such as perfect time reversibility and Hamiltonian conservation, making them well-suited for use within HMC and NUTS because stationarity can be shown. We also propose the integration of L-HNNs in an online error monitoring scheme, in which numerical gradients of the target density are used for a few samples whenever the L-HNNs prediction errors are large. This online error monitor scheme prevents sample degeneracy in regions of low probability density and ensures robust uncertainty quantification. We demonstrate L-HNNs in NUTS with online error monitoring on several analytical examples involving complex, heavy-tailed, and high-local-curvature probability densities. We then demonstrate the applicability of L-HNNs in NUTS to two computational case studies, namely the Allen-Cahn stochastic partial differential equation and an elliptic partial differential equation with 25 and 50 inference parameters, respectively. Overall, the L-HNNs in NUTS with online error monitoring satisfactorily inferred these probability densities. In conclusion, compared to traditional NUTS, L-HNNs in NUTS with online error monitoring required 1–2 orders of magnitude fewer numerical gradients of the target density and improved the effective sample size (ESS) per gradient (which is a measure of both the sampling quality and the computational expense) by an order of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

First measurement in the Gamow window of a reaction for the γ-process in inverse kinematics: 76 Se(α,γ) 80 Kr

The p-nuclei are the few stable nuclei heavier than iron on the neutron-deficient side of the valley of stability that cannot be produced through astrophysical neutron-capture reactions. The limited experimental data on reactions through which the p-nuclei might be produced leaves the origin of their production largely unknown. This work presents the first cross section measurements of the 76 Se(α,γ) 80 Kr reaction. The rate of the time reversed reaction, 80 Kr(γ,α) 76 Se, is one of the most uncertain of possible reactions which can occur at the 80 Kr branching point on the ,-process photo-disintegration pathway. The reaction flow through 80 Kr will directly affect the final abundance of the p nuclide 78 Kr. Experimental cross sections at two astrophysically relevant energies are reported and compared to cross sections calculated using Hauser-Feshbach codes TALYS, NON-SMOKER, and SMARAGD. The success of these first (α,γ) cross section measurements performed in inverse kinematics in the energy region of the γ-process opens the door for future studies of reactions on radioactive γ-process nuclides.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Searching for solitons in heavy-ion reactions near the fermi energy

Solitons are special shape-conserving hydrodynamical solutions that appear in many areas of physics. Here, we explore the existence of such solutions in microscopic descriptions of the heavy ion reaction 12 C + 28 Si → 12 C*+ 7α in the range E/A = 10 – 65 MeV/u. After recognizing the centrality of the collision and time-reversibility as fundamental requirements for the presence of solitonic 12 C, we utilize the Hybrid α-Cluster model for our analysis with a novel methodology. Our results suggest soliton production for E/A = 25 – 45 MeV/u in the forward direction, with a total cross section being at least in the order of a few μb. This, apart from being encouraging for possible experimental studies, maybe connected to possible toroid states of 28 Si at low angular momenta.

Heavy ion reactions↗
DOE OSTI2022

Reciprocal swimming at intermediate Reynolds number

In Stokes flow, Purcell's scallop theorem forbids objects with time-reversible (reciprocal) swimming strokes from moving. In the presence of inertia, this restriction is eased and reciprocally deforming bodies can swim. A number of recent works have investigated dimer models that swim reciprocally at intermediate Reynolds numbers Re≈1–1000. These show interesting results (e.g. switches of the swim direction as a function of inertia) but the results vary and seem to be case specific. Here, in this work, we introduce a general model and investigate the behaviour of an asymmetric spherical dimer of oscillating length for small-amplitude motion at intermediate Re. In our analysis we make the important distinction between particle and fluid inertia, both of which need to be considered separately. We asymptotically expand the Navier–Stokes equations in the small-amplitude limit to obtain a system of linear partial differential equations. Using a combination of numerical (finite element) and analytical (reciprocal theorem, method of reflections) methods we solve the system to obtain the dimer's swim speed and show that there are two mechanisms that give rise to motion: boundary conditions (an effective slip velocity) and Reynolds stresses. Each mechanism is driven by two classes of sphere–sphere interactions, between one sphere's motion and (1) the oscillating background flow induced by the other's motion, and (2) a geometric asymmetry induced by the other's presence. We can thus unify and explain behaviours observed in other works. Our results show how sensitive, counterintuitive and rich motility is in the parameter space of finite inertia of particles and fluid.

42 ENGINEERING↗
DOE OSTI2020

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C 36 Fullerene and an Iron Porphyrin Model Complex

We present three distinct examples where phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) can be reliably performed with a single-determinant trial wave function with essential symmetry breaking. Essential symmetry breaking was first introduced by Lee and Head-Gordon [ Phys. Chem. Chem. Phys. 2019, 21, 4763-4778, 10.1039/C8CP07613H]. We utilized essential complex and time-reversal symmetry breaking with ph-AFQMC to compute the triplet–singlet energy gap in the TS12 set. We found statistically better performance of ph-AFQMC with complex-restricted orbitals than with spin-unrestricted orbitals. We then showed the utilization of essential spin symmetry breaking when computing the singlet–triplet gap of a known biradicaloid, C 36 . ph-AFQMC with spin-unrestricted Hartree–Fock (ph-AFQMC+UHF) fails catastrophically even with spin-projection and predicts no biradicaloid character. With approximate Brueckner orbitals obtained from regularized orbital-optimized second-order Møller–Plesset perturbation theory (κ-OOMP2), ph-AFQMC quantitatively captures strong biradicaloid character of C 36 . Lastly, we applied ph-AFQMC to the computation of the quintet–triplet gap in a model iron porphyrin complex where brute-force methods with a small active space fail to capture the triplet ground state. We show unambiguously that neither triplet nor quintet is strongly correlated using UHF, κ-OOMP2, and coupled-cluster with singles and doubles (CCSD) performed on UHF and κ-OOMP2 orbitals. There is no essential symmetry breaking in this problem. By virtue of this, we were able to perform UHF+ph-AFQMC reliably with a cc-pVTZ basis set and predicted a triplet ground state for this model geometry. The largest ph-AFQMC in this work correlated 186 electrons in 956 orbitals. Our work highlights the utility, scalability, and accuracy of ph-AFQMC with a single-determinant trial wave function with essential symmetry breaking for systems mainly dominated by dynamical correlation with little static correlation.

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

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2023

Topological Bismuth (1 1̅ 0) Facet for Efficient Oxygen Reduction Cathode in Fuel Cells

The performance of proton-exchange membrane fuel cells is strongly dependent on the efficiency of the electrochemical oxygen reduction reaction (ORR). Here, we report both two-dimensional (4 monolayer, ML) and three-dimensional Bi (16 ML) (11̅0) facets deliver a strong correlation between nontrivial topological surface states and low electrochemical overpotential toward ORR. Both topological Bi (11̅0) film and slab have two slightly gapped (9–45 meV) Dirac cones with the invariant Z 2 =1, derived from the parity products for the occupied states at four time-reversal invariant momentum points. By contrast, the Bi (110) film is stabilized as an ordinary insulator due to atomic buckling. The much lower thermodynamic ORR overpotential (η = 0.58 V) and higher H 2 O selectivity by four steps of H + /e – transfer are obtained on the topological Bi (11̅0) surface compared with the nontopological (110) facet (η = 0.84 V). This promotional effect can be attributed to the accumulation of topological surface bands (Bi 6p orbitals) near the Fermi energy, which provide stronger electronic transport channels along the surface Bi–Bi and Bi–O bonds. Finally, a 16 ML Bi (11̅0) slab is also constructed to simulate the topological (11̅0) surface of three-dimensional bulk Bi as a topological crystalline insulator (TCI). Furthermore, the consistent topological properties and slightly lower thermodynamic ORR overpotential (η = 0.53 V) are also observed on the thicker slab.

25 ENERGY STORAGE↗
DOE OSTI2025

Mapping Local Dissipation and Entropy Production in Complex and Active Fluids

While global entropy production provides a measure of irreversibility, its partitioning into contributions from local regions is key to understanding the mechanisms underlying time-reversal symmetry breaking in complex systems and active matter. Here, by analyzing local heat flows and fluxes, we propose a framework that enables the mapping of local dissipation and entropy production in a nonequilibrium system. We test this approach in simulations of fluids driven through complex environments and active systems. We connect the results across the local and global scales by showing that local dissipation and entropy production satisfy a local version of the usual (global) fluctuation theorem, which accounts for the correlations between the local region and its surroundings. Interestingly, in the case of the active fluid, our analysis reveals that these correlations are of opposite signs for the active (stochastic) and passive (deterministic) contributions to local dissipation.

Entropy↗
DOE OSTI2023

Nonreciprocal Supercurrents in a Field-Free Graphene Josephson Triode

Superconducting diodes are proposed non-reciprocal circuit elements that should exhibit nondissipative transport in one direction while being resistive in the opposite direction. Multiple examples of such devices have emerged in the past couple of years, however their efficiency is typically limited, and most of them require magnetic field to function. Here we present a device achieving efficiencies upwards of 90% while operating at zero field. Our samples consist of a network of three graphene Josephson junctions linked by a common superconducting island, to which we refer as a Josephson triode. The triode is tuned by applying a control current to one of the contacts, thereby breaking the time-reversal symmetry of the current flow. The triode’s utility is demonstrated by rectifying a small (tens of nA amplitude) applied square wave. Finally, we speculate that devices of this type could be realistically employed in the modern quantum circuits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Universal Magnetic Phases in Twisted Bilayer MoTe 2

Twisted bilayer MoTe 2 (tMoTe 2 ) has emerged as a robust platform for exploring correlated topological phases, yet the evolution of its magnetism and topology with twist angle remains an open question. Here, we systematically map the magnetic phase diagram of tMoTe 2 by using local optical spectroscopy and scanning nanoSQUID-on-tip magnetometry. We identify spontaneous ferromagnetism at filling factors ν = −1 and −3 across twist angles from 2.1° to 3.7°, revealing a universal, twist-angle-insensitive ferromagnetic phase. At 2.1°, we further observe robust ferromagnetism at ν = −5, absent at larger twist angles. Temperature-dependent measurements reveal a contrasting twist-angle dependence of the Curie temperatures between ν = −1 and −3, indicating a distinct interplay between the exchange interactions and bandwidth for the two Chern bands. Despite broken time-reversal symmetry, no topological gap is detected at ν = −3. Furthermore, our results establish a global framework for understanding and controlling magnetic order in tMoTe 2 .

Insulators↗