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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Magnetic photocurrents in multifold Weyl fermions

Here, we examine the magneto-optical response of chiral multifold fermions. Specifically, we show that they are ideal candidates for observing the helical magnetic effect (HME) previously predicted for simple Weyl fermions. Unlike Weyl fermions, the HME is present in multifold fermions even in the simplest case where the low-energy dispersion is linear and spherically symmetric. In this ideal case, we derive an analytical expression for the HME and find it is proportional to the circular photogalvanic effect; for realistic parameters and accounting for the geometry of the setup, the HME photocurrent could be roughly the same order of magnitude as the circular photogalvanic effect observed in multifold fermions. Additional nonlinear and symmetry-breaking terms will ruin the quantization but not hurt the observation of the HME.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Superconductivity in type-II Weyl-semimetal WTe 2 induced by a normal metal contact

WTe 2 is a material with rich topological properties: it is a 2D topological insulator as a monolayer and a Weyl-semimetal and higher-order topological insulator in a bulk form. Inducing superconductivity in topological materials is a way to obtain topological superconductivity, which lays at the foundation for many proposals of fault tolerant quantum computing. Here, we demonstrate the emergence of superconductivity at the interface between WTe 2 and the normal metal palladium. The superconductivity has a critical temperature of about 1.2 K. By studying the superconductivity in a perpendicular magnetic field, we obtain the coherence length and the London penetration depth. These parameters correspond to a low Fermi velocity and a high density of states at the Fermi level. This hints to a possible origin of superconductivity due to the formation of flatbands. Furthermore, the critical in-plane magnetic field exceeds the Pauli limit, suggesting a non-trivial nature of the superconducting state.

Kononov, Artem↗
DOE OSTI2023

Kohn–Sham accuracy from orbital-free density functional theory via Δ-machine learning

Here, we present a Δ-machine learning model for obtaining Kohn–Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine-learned force field (MLFF) scheme based on the kernel method to capture the difference between Kohn–Sham and orbital-free DFT energies/forces. We implement this model in the context of on-the-fly molecular dynamics simulations and study its accuracy, performance, and sensitivity to parameters for representative systems. We find that the formalism not only improves the accuracy of Thomas–Fermi–von Weizsäcker orbital-free energies and forces by more than two orders of magnitude but is also more accurate than MLFFs based solely on Kohn–Sham DFT while being more efficient and less sensitive to model parameters. We apply the framework to study the structure of molten Al 0.88 Si 0.12 , the results suggesting no aggregation of Si atoms, in agreement with a previous Kohn–Sham study performed at an order of magnitude smaller length and time scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Coupling Between Electrons and Charge Density Wave Fluctuation and its Possible Role in Superconductivity

In most charge density wave (CDW) systems of different material classes, ranging from traditional correlated systems in low-dimension to recent topological systems with Kagome lattice, superconductivity emerges when the system is driven toward the quantum critical point (QCP) of CDW via external parameters of doping and pressure. Despite this rather universal trend, the essential hinge between CDW and superconductivity has not been established yet. Here, the evidence of coupling between electron and CDW fluctuation is reported, based on a temperature- and intercalation-dependent kink in the angle-resolved photoemission spectra of 2H-Pd x TaSe 2 . Kinks are observed only when the system is in the CDW phase, regardless of whether a long- or short-range order is established. Notably, the coupling strength is enhanced upon long-range CDW suppression, albeit the coupling energy scale is reduced. Interestingly, the estimation of the superconducting critical temperature by incorporating the observed coupling characteristics into McMillan's equation yields results closely resembling the known values of the superconducting dome. The results thus highlight a compelling possibility that this new coupling mediates Cooper pairs, which provides new insights into the competing relationship not only for CDW but also for other competing orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$3{d}_{{x}^{2}-{y}^{2}}$$ band

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO 2 , the role of electronic correlations in driving superconductivity, and the possible relationship between the cuprates and the nickelates are still open questions. Here, by comparing LaNiO 2 and NdNiO 2 systematically within a parameter-free, all-electron first-principles density-functional theory framework, we reveal the role of Nd 4 f electrons in shaping the ground state of pristine NdNiO 2 . Strong similarities are found between the electronic structures of LaNiO 2 and NdNiO 2 , except for the effects of the 4 f electrons. Hybridization between the Nd 4 f and Ni 3 d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni \(3{d}_{{x}^{2}-{y}^{2}}\) band. Our estimated value of the on-site Hubbard U in the nickelates is similar to that in the cuprates, but the value of the Hund’s coupling J H is found to be sensitive to the Nd magnetic moment. In contrast with the cuprates, NdNiO 2 presents 3D magnetism with competing antiferromagnetic and (interlayer) ferromagnetic exchange, which may explain why the T c is lower in the nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fingerprinting triangular-lattice antiferromagnet by excitation gaps

CeCd 3 As 3 is a rare-earth triangular-lattice antiferromagnet with large inter-layer separation. Here, our field-dependent heat capacity measurements at dilution fridge temperatures allow us to trace the field-evolution of the spin-excitation gaps throughout the antiferromagnetic and paramagnetic regions. The distinct gap evolution places strong constraints on the microscopic pseudo-spin model, which, in return, yields a close quantitative description of the gap behavior. This analysis provides crucial insights into the nature of the magnetic state of CeCd 3 As 3 , with a certainty regarding its stripe order and low-energy model parameters that sets a compelling paradigm for exploring and understanding the rapidly growing family of the rare-earth-based triangular-lattice systems

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamical piezomagnetic effect in time-reversal-invariant Weyl semimetals with axionic charge density waves

Charge density waves (CDWs) in Weyl semimetals (WSMs) have been shown to induce an exotic axionic insulating phase in which the sliding mode (phason) of the CDW acts as a dynamical axion field, giving rise to a large positive magnetoconductance. In this work, we predict that dynamical strain can induce a bulk orbital magnetization in time-reversal (TR)-invariant WSMs that are gapped by a CDW. Here, we term this effect the “dynamical piezomagnetic effect” (DPME). Unlike in J. Gooth et al., the DPME introduced in this work occurs in a bulk-constant (i.e., static and spatially homogeneous in the bulk) CDW, and does not rely on fluctuations, such as a phason. By studying the low-energy effective theory and a minimal tight-binding (TB) model, we find that the DPME originates from an effective valley axion field that couples the electromagnetic gauge field with a strain-induced pseudogauge field. In particular, whereas the piezoelectric effects studied in previous works are characterized by 2D Berry curvature, the DPME represents the first example of a fundamentally 3D strain effect originating from the Chern-Simons 3-form. We further find that the DPME has a discontinuous change at a critical value of the phase of the CDW order parameter. We demonstrate that, when there is a jump in the DPME, the surface of the system undergoes a topological quantum phase transition (TQPT), while the bulk remains gapped. Hence, the DPME provides a bulk signature of the boundary TQPT in a TR-invariant Weyl CDW.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Stripe correlations in the two-dimensional Hubbard-Holstein model

Several state-of-the-art numerical methods have observed static or fluctuating spin and charge stripes in doped two-dimensional Hubbard models, suggesting that these orders play a significant role in shaping the cuprate phase diagram. Many experiments, however, also indicate that the cuprates have strong electron-phonon (e-ph) coupling, and it is unclear how this interaction influences stripe correlations. We study static and fluctuating stripe orders in the doped single-band Hubbard-Holstein model using zero temperature variational Monte Carlo and finite temperature determinant quantum Monte Carlo. We find that the lattice couples more strongly with the charge component of the stripes, leading to an enhancement or suppression of stripe correlations, depending on model parameters like the next-nearest-neighbor hopping t' or phonon energy Ω. Our results help elucidate how the e-ph interaction can tip the delicate balance between stripe and superconducting correlations in the Hubbard-Holstein model with implications for our understanding of the high-T c cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Revealing the competition between charge density wave and superconductivity in CsV 3 Sb 5 through uniaxial strain

In this paper we report the effect of uniaxial strain ε applied along the crystalline a axis on the newly discovered kagome superconductor CsV 3 Sb 5 . At ambient conditions, CsV 3 Sb 5 shows a charge-density wave (CDW) transition at T CDW = 94.5K and superconducts below T c = 3.34K. In our paper, when the uniaxial strain ε is varied from –0.90% to 0.90%,T c monotonically increases by ~33% from 3.0 to 4.0 K, giving rise to the empirical relation T c (ε) = 3.4 + 0.56ε + 0.12ε 2 . On the other hand, for ε changing from –0.76% to 1.26%,TCDW decreases monotonically by ~10% from 97.5 to 87.5 K with T CDW (ε) = 94.5 – 4.72ε – 0.60ε 2 . The opposite response of T c and T CDW to the uniaxial strain suggests strong competition between these two orders. Comparison with hydrostatic pressure measurements indicate that it is the change in the c axis that is responsible for these behaviors of the CDW and superconducting transitions, and that the explicit breaking of the sixfold rotational symmetry by strain has a negligible effect. Combined with our first-principles calculations and phenomenological analysis, we conclude that the enhancement in Tc with decreasing c is caused primarily by the suppression of T CDW , rather than strain-induced modifications in the bare superconducting parameters. We propose that the sensitivity of T CDW with respect to the changes in the c axis arises from the impact of the latter on the trilinear coupling between the $M$$^{+}_{1}$ and the $L$$^{–}_{2}$ phonon modes associated with the CDW. Altogether, our paper reveals that the c-axis lattice parameter, which can be controlled by both pressure and uniaxial strain, is a powerful tuning knob for the phase diagram of CsV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Application of the variational autoencoder to detect the critical points of the anisotropic Ising model

We generalize the previous study on the application of variational autoencoders to the two-dimensional Ising model to a system with anisotropy. Due to the self-duality property of the system, the critical points can be located exactly for the entire range of anisotropic coupling. This presents an excellent test bed for the validity of using a variational autoencoder to characterize an anisotropic classical model. Furthermore, we reproduce the phase diagram for a wide range of anisotropic couplings and temperatures via a variational autoencoder without the explicit construction of an order parameter. Considering that the partition function of ($d$ + 1)-dimensional anisotropic models can be mapped to that of the $d$-dimensional quantum spin models, the present study provides numerical evidence that a variational autoencoder can be applied to analyze quantum systems via the quantum Monte Carlo method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Interplay of structure and magnetism in LuFe 4 ⁢Ge 2 tuned by hydrostatic pressure

Lu⁢Fe 4 ⁢Ge 2 crystallizes in the Zr⁢Fe 4 ⁢Si 2 -type structure, hosting chains of Fe tetrahedra giving rise to geometric frustration and low dimensionality. The compound orders antiferromagnetically at around 36 K accompanied by a simultaneous structural transition from a tetragonal phase to an orthorhombic phase. The hydrostatic pressure dependence of the magnetic and structural transitions is investigated using electrical transport, AC magnetic susceptibility, AC calorimetry, M⁢össbauer, muon-spin relaxation (μ⁢SR), and x-ray-diffraction measurements. External pressure suppresses the first-order transition to the antiferromagnetic phase (AFM1) around 1.8 GPa. The structural transition is largely unaffected by pressure and remains between 30 to 35 K for pressures up to 2 GPa. A second antiferromagnetic phase (AFM2) is observed at higher pressures. The transition from the paramagnetic to the AFM2 phase is of second-order nature and appears to be connected to the structural transition. The magnetic volume fraction obtained from μ⁢SR and M⁢össbauer measurements reveal that the entire sample undergoes magnetic ordering in both magnetic phases. In addition, similar low-temperature muon-precession frequencies in AFM1 and AFM2 phases point at similar ordered moments and magnetic structures in both phases. Our results further indicate enhanced magnetic fluctuations in the pressure-induced AFM2 phase. The experimental observations together with density functional theory calculations suggest that the magnetic- and structural-order parameters in Lu⁢Fe 4 ⁢Ge 2 are linked by magnetic frustration, causing the simultaneous magnetostructural transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nonlinear Lifshitz photon theory in condensed matter systems

We present an interacting theory of a U(1) gauge boson with a quadratic dispersion relation, which we call the "nonlinear Lifshitz photon theory.'' The Lifshitz photon is a three-dimensional generalization of the Tkachenko mode in rotating superfluids. Starting from the Wigner crystal of charged particles coupled to a dynamical U(1) gauge field, after integrating out gapped degrees of freedom, we arrive at the Lagrangian for the nonlinear Lifshitz photon. The symmetries of the theory include a global U(1) 1-form symmetry and nonlinearly realized "magnetic" translation and rotation symmetries. The interaction terms in the theory lead to the decay of the Lifshitz photon, the rate of which we estimate. We show that the Wilson loop, which plays the role of the order parameter of the spontaneous breaking of the 1-form global symmetry, deviates from the perimeter law by an additional logarithmic factor. Here, we explore potential connections to other condensed matter systems, with a particular focus on quantum spin ice and ferromagnets. Finally, we generalize our theory to higher dimensions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Persistence of Spin Coherence in a Crystalline Environment

Here, we analyze quantum interference in the triplet-exciton pair generated by singlet exciton fission in a molecular crystal and introduce transport-induced dephasing (TID) as a key effect that can suppress the expected fluorescence quantum beats when the triplet-exciton wave function can localize on inequivalent sites. TID depends on the triplet-exciton hopping rate between inequivalent sites and on the energy shifts among the stationary states of the entangled triplet pair in different spatial configurations. The theoretical model is confirmed by experiments in rubrene single crystals, where triplet pairs remain entangled for more than 50 ns but quantum beats are suppressed by TID within a few nanoseconds when the magnetic field is misaligned by just a few degrees from specific symmetric directions. Our experiments deliver the zero-field parameters for the rubrene molecule in its orthorhombic lattice and information on triplet-exciton transport, in particular, the triplet-exciton hopping rate between inequivalent sites, which we evaluate to be of the order of 150 ps in rubrene.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Direct deflection of Millicharged radiation

Millicharged particles are generic in theories of dark sectors. A cosmic or local abundance of them may be produced by the early universe, stellar environments, or the decay or annihilation of dark matter/dark energy. Furthermore, if such particles are light, these production channels result in a background of millicharged radiation. We show that light-shining-through-wall experiments employing superconducting RF cavities can also be used as “direct deflection” experiments to search for this relativistic background. The millicharged plasma is first subjected to an oscillating electromagnetic field of a driven cavity, which causes charge separation in the form of charge and current perturbations. In turn, these perturbations can propagate outwards and resonantly excite electromagnetic fields in a well-shielded cavity placed nearby, enabling detection. We estimate that future versions of the existing Dark SRF experiment can probe orders of magnitude of currently unexplored parameter space, including millicharges produced from the Sun, the cosmic neutrino background, or other mechanisms that generate a thermal abundance with energy density as small as ~ 10$^{−4}$ that of the cosmic microwave background.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Giant resonances in topological spin Hall effect due to electron-skyrmion scattering in two-dimensional Rashba spin-orbit ferromagnets

Here we study a topological spin Hall effect where conduction electrons are scattered by Néel-type skyrmions in two-dimensional Rashba spin-orbit ferromagnets. We find the resonance structures in direct and Hall electric conductivities. The resonances strongly depend on the skyrmion size, the Rashba spin-orbit coupling vector value, and the relative direction between magnetization and Rashba vectors. The antiparallel arrangement of the Rashba spin-orbit coupling vector with respect to the magnetization determines the resonance structure and increases the direct conductivity by about two orders of magnitude. For the parallel arrangement the electric conductivities decrease by one to three orders of magnitude and the Hall conductivity changes the sign. The Rashba spin-orbit coupling also modifies electron bands depending on the ratio ε R /J, where ε R is Rashba energy and J is an exchange integral between conduction and localized electrons. If ε R /J ≤ 1, each energy band has the single minimum while for ε R /J > 1 the lower band has the “Mexican-hat” shape with the maximum at k = 0. We focus on the dependencies of direct and Hall electric conductivities on Fermi energy, ε F , skyrmion sizes, and Rashba spin-orbit coupling constant values and its relative direction with the magnetization. Analyzing both types of the energy bands, in general, we find two types of resonances: at the minimum of the upper band and behaviors, we employ the scattering pattern analysis. The resonance dependencies on skyrmion sizes and Rashba, a spin-orbit coupling contestant, can be qualitatively explained in terms of the Ramsauer-Townsend scattering of the upper band electrons by the skyrmion quantum well. The resonance properties can be used in spin transistors. To discover the resonances it is necessary to know the specific range of the parameters. At some values of the parameters the electric conductivity changes by about two orders of magnitude in the narrow range of ε F (< 0.01 eV). To detect the resonances it is also important to identify the relative direction of the Rashba spin-orbit coupling vector with respect to the magnetization.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic field dependent thermodynamic properties of square and quadrupolar artificial spin ice

Applied magnetic fields are an important tuning parameter for artificial spin ice (ASI) systems, as they can drive phase transitions between different magnetic ground states or tune through regimes with high populations of emergent magnetic excitations (e.g., monopole-like quasiparticles). Here, using simulations supported by experiments, we investigate the thermodynamic properties and magnetic phases of square and quadrupolar ASI as a function of applied in-plane magnetic fields. Monte Carlo simulations are used to generate field-dependent maps of the magnetization, the magnetic specific heat, the thermodynamic magnetization fluctuations, and the magnetic order parameters, all under equilibrium conditions. These maps reveal the diversity of magnetic orderings and the phase transitions that occur in different regions of the phase diagrams of these ASIs, and are experimentally supported by magnetooptical measurements of the equilibrium “magnetization noise” in thermally active ASIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Spin waves above and below the Verwey transition in TbBaFe 2 O 5

TbBaFe 2 O 5+δ (TBFO) is a mixed valence compound with an antiferromagnetic order (T N =450K) that changes along with the crystal structure and conductivity upon cooling below a Verwey-like transition (TV=280K). This type of double-cell-layered perovskite is useful to study putative charge ordering in fractional valence systems because the crystal structure develops unique sites for the different valence states. While the evolution of the static magnetic structure in the different charge ordered states of TBFO is known, in this study we investigate the effect of charge ordering on the magnetic interactions. Dispersive magnetic excitations measured using single crystal inelastic neutron scattering experiments at T=4K V and T=320K>T V are modeled with linear-spin-wave theory to extract anisotropy and superexchange parameters. Below T V , we observe a sizable magnon gap due to an easy-axis magnetic anisotropy that closes above T V due to the evolution of easy-plane anisotropy. The magnetic interactions are found to be highly three-dimensional and change across T V . Above T V , where the conductivity is greater, a damping term is required to model the spin waves that suggests a coupling to valence fluctuations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗