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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Dynamics of the collapse of a ferromagnetic skyrmion in a centrosymmetric lattice

We report time dependence of the size and chirality of a ferromagnetic skyrmion in a Heisenberg model with the magnetic field on a square lattice has been studied analytically and numerically. The lattice and the magnetic field generate strong time dependence of the skyrmion chirality. Due to nonlinearity, the lattice alone also generates strong intrinsic damping that leads to the skyrmion collapse via the emission of spin waves. In the absence of the magnetic field, the collapse is slow for a large skyrmion, but it becomes exponentially fast in the presence of the Landau-Lifshitz damping when the field is turned on. Magnons emitted by a collapsing skyrmion must have a discrete spectrum due to the quantization of the skyrmion magnetic moment.

2-dimensional systems↗
DOE OSTI2021

Manifestations of metastable criticality in the long-range structure of model water glasses

Abstract Much attention has been devoted to water’s metastable phase behavior, including polyamorphism (multiple amorphous solid phases), and the hypothesized liquid-liquid transition and associated critical point. However, the possible relationship between these phenomena remains incompletely understood. Using molecular dynamics simulations of the realistic TIP4P/2005 model, we found a striking signature of the liquid-liquid critical point in the structure of water glasses, manifested as a pronounced increase in long-range density fluctuations at pressures proximate to the critical pressure. By contrast, these signatures were absent in glasses of two model systems that lack a critical point. We also characterized the departure from equilibrium upon vitrification via the non-equilibrium index; water-like systems exhibited a strong pressure dependence in this metric, whereas simple liquids did not. These results reflect a surprising relationship between the metastable equilibrium phenomenon of liquid-liquid criticality and the non-equilibrium structure of glassy water, with implications for our understanding of water phase behavior and glass physics. Our calculations suggest a possible experimental route to probing the existence of the liquid-liquid transition in water and other fluids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Numerical evidence for a chiral spin liquid in the XXZ antiferromagnetic Heisenberg model on the kagome lattice at m = 2 3 magnetization

In this work, we perform an exact-diagonalization study of the spin- 1 2 XXZ Heisenberg antiferromagnet on the kagome lattice at finite magnetization m = 2 3 with an emphasis on the X Y point ( J z = 0 ) and in the presence of a small chiral term. Recent analytic work by Kumar et al. [K. Kumar, K. Sun, and E. Fradkin, Phys. Rev. B 90 , 174409 (2014) ] on the same model, using a newly developed flux attachment transformation, predicts a plateau at this value of the magnetization described by a chiral spin liquid (CSL) with a spin Hall conductance of σ x y = 1 2 . Such a state is topological in nature, has a ground-state degeneracy, and exhibits fractional excitations. We analyze the degeneracy structure in the low-energy manifold, identify the candidate topological states, and use them to compute the modular matrices and Chern numbers, all of which strongly agree with expected theoretical behavior for the σ x y = 1 2 CSL. In the limit of zero chirality, we find on most (not all) clusters that the topological invariants are still those of a CSL.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Light-wave-controlled Haldane model in monolayer hexagonal boron nitride

In recent years, the stacking and twisting of atom-thin structures with matching crystal symmetry has provided a unique way to create new superlattice structures in which new properties emerge. In parallel, control over the temporal characteristics of strong light fields has allowed researchers to manipulate coherent electron transport in such atom-thin structures on sublaser-cycle timescales. Here we demonstrate a tailored light-wave-driven analogue to twisted layer stacking. Tailoring the spatial symmetry of the light waveform to that of the lattice of a hexagonal boron nitride monolayer and then twisting this waveform result in optical control of time-reversal symmetry breaking and the realization of the topological Haldane model in a laser-dressed two-dimensional insulating crystal. Further, the parameters of the effective Haldane-type Hamiltonian can be controlled by rotating the light waveform, thus enabling ultrafast switching between band structure configurations and allowing unprecedented control over the magnitude, location and curvature of the bandgap. This results in an asymmetric population between complementary quantum valleys that leads to a measurable valley Hall current, which can be detected by optical harmonic polarimetry. The universality and robustness of our scheme paves the way to valley-selective bandgap engineering on the fly and unlocks the possibility of creating few-femtosecond switches with quantum degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetoelastic coupling anisotropy in the Kitaev material α-RuCl 3

Here we show that the Kitaev material α-RuCl 3 is among the most prominent candidates to host a quantum spin-liquid state endowed with fractionalized excitations. Recent experimental and theoretical investigations have separately revealed the importance of both the magnetoelastic coupling and the magnetic anisotropy in dependence of the applied magnetic-field direction. In this combined theoretical and experimental research, we investigate the anisotropic magnetic and magnetoelastic properties for magnetic fields applied along the main crystallographic axes as well as for fields canted out of the honeycomb plane. We found that the magnetostriction anisotropy is unusually large compared to the anisotropy of the magnetization, which is related to the strong magnetoelastic $\tilde{Γ}'$-type coupling in our ab-initio derived model. We observed large, nonsymmetric magnetic anisotropy for magnetic fields canted out of the honeycomb ab plane in opposite directions, namely, toward the +c* or -c* axes, respectively. The observed directional anisotropy is explained by considering the relative orientation of the magnetic field with respect to the coaligned RuCl 6 octahedra. Magnetostriction measurements in canted fields support this nonsymmetric magnetic anisotropy; however, these experiments are affected by magnetic torque effects. Comparison of theoretical predictions with experimental findings allow us to recognize the significant contribution of torque effects in experimental setups where α-RuCl 3 is placed in canted magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Spatiotemporal quenches for efficient critical ground state preparation in the two-dimensional transverse field Ising model

Quantum simulators have the potential to shed light on the study of quantum many-body systems and materials, offering unique insights into various quantum phenomena. Although adiabatic evolution has been conventionally employed for state preparation, it faces challenges when the system evolves too quickly or the coherence time is limited. In such cases, shortcuts to adiabaticity, such as spatiotemporal quenches, provide a promising alternative. This paper numerically investigates the application of spatiotemporal quenches in the two-dimensional transverse field Ising model with ferromagnetic interactions, focusing on the emergence of the ground state and its correlation properties at criticality when the gap vanishes. We demonstrate the effectiveness of these quenches in rapidly preparing ground states in critical systems. Our simulations reveal the existence of an optimal quench front velocity at the emergent speed of light, leading to minimal excitation energy density and correlation lengths of the order of finite system sizes we can simulate. These findings emphasize the potential of spatiotemporal quenches for efficient ground state preparation in quantum systems, with implications for the exploration of strongly correlated phases and programmable quantum computing.

2-dimensional systems↗
DOE OSTI2010

Reply to 'Comment on 'Quenches in quantum many-body systems: One-dimensional Bose-Hubbard model reexamined''

In his Comment [see preceding Comment, Phys. Rev. A 82, 037601 (2010)] on the paper by Roux [Phys. Rev. A 79, 021608(R) (2009)], Rigol argued that the energy distribution after a quench is not related to standard statistical ensembles and cannot explain thermalization. The latter is proposed to stem from what he calls the eigenstate thermalization hypothesis and which boils down to the fact that simple observables are expected to be smooth functions of the energy. In this Reply, we show that there is no contradiction or confusion between the observations and discussions of Roux and the expected thermalization scenario discussed by Rigol. In addition, we emphasize a few other important aspects, in particular the definition of temperature and the equivalence of ensemble, which are much more difficult to show numerically even though we believe they are essential to the discussion of thermalization. These remarks could be of interest to people interested in the interpretation of the data obtained on finite-size systems.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides

Recent studies on Ba 2 CoO 4 (BCO) and SrRuO 3 (SRO) have unveiled a variety of intriguing phenomena, such as magnetic polarization on oxygens, unexpected nodes in the spin density profile along bonds, and unusual zigzag spin patterns in triangular lattices. Here, using simple model calculations supplemented by density functional theory we explain the presence of nodes based on the antibonding character of the dominant singly occupied molecular orbitals along the transition metal (TM) to oxygen bonds. Our simple model also allows us to explain the net polarization on oxygen as originated from the hybridization between atoms and mobility of the electrons with spins opposite to those of the closest TM atoms. Overall, our results are not limited to BCO and SRO, but they are generic and qualitatively predict the net polarization expected on any ligands, according to the spin order of the closest TM atoms and the number of intermediate ligand atoms. Finally, we propose that a robust easy-axis anisotropy would suppress the competing 120° antiferromagnetic order to stabilize the zigzag pattern order as ground state in a triangular lattice. Our generic predictions should be applicable to any other compound with characteristics similar to those of BCO and SRO.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structural and magnetic properties of La2Ni1−xCoxMnO6 compounds

Highlights: • Monoclinic La2Ni1−xCoxMnO6 samples have been prepared using Sol-gel technique. • Rietveld analysis shows an octahedrally distorted double perovskite structure. • The nature of FM interaction and TC depend on the B-site ions. • The short range FM ordering above TC is induced by antisite disorders. • The existence of any spin glass like phase in such system is discarded. - Abstract: Single phase monoclinic La{sub 2}Ni{sub 1−x}Co{sub x}MnO{sub 6} (x = 0.2, 0.4, 0.8) compounds, henceforth, referred as LNC{sub x}MO (x = 0.2, 0.4, 0.8) have been prepared by Sol–gel technique. The structural study and redox titration suggest that the samples are both La and O deficient. The generated atomic models using Rietveld refined structural parameters show octahedral distortion in the double perovskite structure. X-ray photoelectron spectroscopy (XPS) study has been used to determine the predominant valence states of Ni, Mn and Co ions. LNC{sub x}MO (x = 0.2, 0.4) are found to be Heisenberg ferromagnets whereas LNC{sub 0.8}MO is a phase segregated system. In LNC{sub 0.4}MO and LNC{sub 0.8}MO, at temperatures above T{sub C}, χ{sup −1}(T) curve shows the characteristics of Griffiths phase. The study of ac susceptibility and isothermal remanent magnetization (IRM) discard the possibility of any glassy state at low temperatures. The antiphase boundaries (APBs), antisite disorders (ASDs) and oxygen vacancies play important roles in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Signatures for spinons in the quantum spin liquid candidate Ca 10 Cr 7 O 28

We present new experimental low-temperature heat capacity and detailed dynamical spin-structure factor data for the quantum spin-liquid candidate material Ca 10 Cr 7 O 28 . The measured heat capacity shows an almost-perfect linear temperature dependence in the range $0.1K ≲T≲ 0.5K$, reminiscent of fermionic spinon degrees of freedom. The spin-structure factor exhibits two energy regimes of strong signal which display rather different but solely diffuse scattering features. We theoretically describe these findings by an effective spinon-hopping model which crucially relies on the existence of strong ferromagnetically coupled triangles in the system. Our spinon theory is shown to naturally reproduce the overall weight distribution of the measured spin-structure factor. Particularly, we argue that various different observed characteristic properties of the spin-structure factor and the heat capacity consistently indicate the existence of a spinon Fermi surface. A closer analysis of the heat capacity at the lowest accessible temperatures hints toward the presence of weak f-wave spinon-pairing terms inducing a small partial gap along the Fermi surface (except for discrete nodal Dirac points) and suggesting an overall Z2 quantum spin-liquid scenario for Ca 10 Cr 7 O 28 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Paradigm for approaching the forbidden spontaneous phase transition in the one-dimensional Ising model at a fixed finite temperature

The Ising model describes collective behaviors such as phase transitions and critical phenomena in various physical, biological, economical, and social systems. It is well known that spontaneous phase transition at finite temperature does not exist in the Ising model with short-range interactions in one dimension. Yet, little is known about whether this forbidden phase transition can be approached arbitrarily closely—at fixed finite temperature. Here I use symmetry analysis of the transfer matrix to reveal the existence of spontaneous ultranarrow phase crossover (UNPC) at finite temperature in one class of one-dimensional Ising models on decorated two-leg ladders, in which the crossover temperature T 0 is determined solely by on-rung interactions and decorations, while the crossover width 2 δ T is independently, exponentially reduced ( δ T = 0 means a genuine phase transition) by on-leg interactions and decorations. These findings establish a simple ideal paradigm for realizing an infinite number of one-dimensional Ising systems with spontaneous UNPC at desirable T 0 , which would be characterized in routine laboratory measurements as a genuine first-order phase transition with large latent heat thanks to the ultranarrow δ T (say less than one nanokelvin), paving a way to push the limit in our understanding of phase transitions and the dynamical actions of frustration arbitrarily close to the forbidden regime. Published by the American Physical Society 2024

1-dimensional systems↗
DOE OSTI2019

Observing spin fractionalization in the Kitaev spin liquid via temperature evolution of indirect resonant inelastic x-ray scattering

Motivated by the ongoing effort to search for high-resolution signatures of quantum spin liquids, we investigate the temperature dependence of the indirect resonant inelastic x-ray scattering (RIXS) response for the Kitaev honeycomb model. Here, we find that, as a result of spin fractionalization, the RIXS response changes qualitatively at two well-separated temperature scales, T L and TH, which correspond to the characteristic energies of the two kinds of fractionalized excitations, Z2 gauge fluxes and Majorana fermions, respectively. While thermally excited Z 2 gauge fluxes at temperature T L lead to a general broadening and softening of the response, the thermal proliferation of Majorana fermions at temperature TH ~ 10T L results in a significant shift of the spectral weight, both in terms of energy and momentum. Due to its exclusively indirect nature, the RIXS process we consider gives rise to a universal magnetic response and, from an experimental perspective, it directly corresponds to the K-edge of Ru 3+ in the Kitaev candidate material α–RuCl 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Constraints on the two-dimensional pseudospin-$\frac{1}{2}$Mott insulator description of $\mathrm{Sr_2IrO_4}$

Sr 2 IrO 4 has often been described via a simple, one-band pseudospin-$\frac{1}{2}$ model subject to electron-electron interactions on a square lattice, fostering analogies with cuprate superconductors believed to be well described by a similar model. In this work we argue - based on a detailed study of the low-energy electronic structure by circularly polarized spin and angle-resolved photoemission spectroscopy combined with dynamical mean-field theory calculations - that a pseudospin-$\frac{1}{2}$ model fails to capture the full complexity of the system. We show instead that a realistic multiband Hubbard Hamiltonian, accounting for the full correlated t 2g manifold, provides a detailed description of the interplay between spin-orbital entanglement and electron-electron interactions and yields quantitative agreement with experiments. Our analysis establishes that the j 3/2 states make up a substantial percentage of the low-energy spectral weight, i.e., approximately 74% as determined from the integration of the j-resolved spectral function in the 0 to -1.64eV energy range. Therefore, the results in our work are of relevance not only to Ir-based materials but also more generally to multiorbital materials with closely spaced energy scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Prediction of s ± -Wave Superconductivity Enhanced by Electronic Doping in Trilayer Nickelates La 4 Ni 3 O 10 under Pressure

Motivated by the recently reported signatures of superconductivity in trilayer La 4 ⁢Ni 3 ⁢O 10 under pressure, here we comprehensively study this system using ab initio and random-phase approximation techniques. Without electronic interactions, the Ni d 3z 2 –r 2 orbitals show a bonding-antibonding and nonbonding splitting behavior via the O p z orbitals inducing a “trimer” lattice in La 4⁢ Ni 3 ⁢O 10 , analogous to the dimers of La 3 ⁢Ni 2 ⁢O 7 . The Fermi surface consists of three electron sheets with mixed e g orbitals, and a hole and an electron pocket made up of the d 3⁢z 2 –r 2 orbital, suggesting a Ni two-orbital minimum model. In addition, we find that superconducting pairing is induced in the s ± -wave channel due to partial nesting between the M = (π,π) centered pockets and portions of the Fermi surface centered at the Γ = (0,0) point. With changing electronic density n, the s ± instability remains leading and its pairing strength shows a domelike behavior with a maximum around n = 4.2 ( ~6.7% electron doping). The superconducting instability disappears at the same electronic density as that in the new 1313 stacking La 3 ⁢Ni 2 ⁢O 7 , correlated with the vanishing of the hole pocket that arises from the trilayer sublattice, suggesting that the high-T c superconductivity of La 3⁢ Ni 2 ⁢O 7 does not originate from a trilayer and monolayer structure. Furthermore, we confirm the experimentally proposed spin state in La 4 ⁢Ni 3 ⁢O 10 with an in-plane (π, π) order and antiferromagnetic coupling between the top and bottom Ni layers, and spin zero in the middle layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

How correlations change the magnetic structure factor of the kagome Hubbard model

The kagome Hubbard model (KHM) is a paradigmatic example of a frustrated two-dimensional model. While its strongly correlated regime, described by a Heisenberg model, is of topical interest due to its enigmatic prospective spin-liquid ground state, the weakly and moderately correlated regimes remain largely unexplored. Motivated by the rapidly growing number of metallic kagome materials (e.g., Mn 3 Sn, Fe 3 Sn 2 , FeSn, Co 3 Sn 2 S 2 , Gd 3 Ru 4 Al 12 , and AV 3 Sb 5 with A = K, Rb, Cs), here we study the respective regimes of the KHM by means of three complementary numerical methods: the dynamical mean-field theory, the dynamical vertex approximation, and determinant quantum Monte Carlo. In contrast to the archetypal square lattice, we find no tendencies toward magnetic ordering, as magnetic correlations remain short-range. Nevertheless, the magnetic correlations undergo a remarkable crossover as the system approaches the metal-to-insulator transition. The Mott transition itself does not affect the magnetic correlations. Our equal-time and dynamical structure factors can be used as a reference for inelastic neutron scattering experiments on the growing family of metallic kagome materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spectral function of the $J_1$ – $J_2$ Heisenberg model on the triangular lattice

Spectral probes, such as neutron scattering, are crucial for characterizing excitations in quantum many-body systems and the properties of quantum materials. Among the most elusive phases of matter are quantum spin liquids, which have no long-range order even at zero temperature and host exotic fractionalized excitations with nontrivial statistics. These phases can occur in frustrated quantum magnets, such as the paradigmatic Heisenberg model with nearest- and next-nearest-neighbor exchange interactions on the triangular lattice, the so-called $J_1$ – $J_2$ model. In this work, we compute the spectral function using large-scale matrix product state simulations across the three different phases of this model's phase diagram, including a quantum spin-liquid phase at intermediate $J_2$/$J_1$. Despite a plethora of theoretical and experimental studies, the exact nature of this phase is still contested, with the dominant candidates being a gapped $\mathbb{Z}_2$, a gapless U(1) Dirac, and a spinon Fermi surface quantum spin-liquid state. We find a V-shaped spectrum near the center of the Brillouin zone ($Γ$ point), a key signature of a spinon Fermi surface, observed in prior neutron scattering experiments. However, we find a small gap near the $Γ$ point, ruling out such a phase. Furthermore, we find localized gapless excitations at the corner of the Brillouin zone boundary (K point) and the middle of the edge of the Brillouin zone boundary (M point), ruling out the gapped $\mathbb{Z}_2$ spin-liquid phase. Here, our results imply that the intermediate spin-liquid phase is a gapless $U(1)$ Dirac spin liquid, and provide clear signatures to detect this phase in future neutron scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Revisiting superconductivity in the extended one-band Hubbard model: Pairing via spin and charge fluctuations

The leading superconducting instabilities of the two-dimensional extended repulsive one-band Hubbard model within spin-fluctuation pairing theory depend sensitively on electron density, band, and interaction parameters. We map out the phase diagrams within a random-phase-approximation spin- and charge-fluctuation approach, and find that while B 1g (d x 2 –y 2 ) and B 2g (d xy ) pairing dominates in the absence of repulsive longer-range Coulomb interactions V NN , the latter induces pairing in other symmetry channels, including, e.g., A 2g (g-wave), nodal A 1g (extended s-wave), or nodal E u (p-wave) spin-triplet superconductivity. At the lowest temperatures, transition boundaries in the phase diagrams between symmetry-distinct spin-singlet orders generate complex time-reversal symmetry broken superpositions. By contrast, we find that boundaries between singlet and triplet regions are characterized by first-order transitions. Finally, motivated by recent photoemission experiments, we have determined the influence of an additional explicitly attractive nearest-neighbor interaction, V NN < 0, on the superconducting gap structure. Furthermore, depending on the electronic filling, such an attraction boosts E u (p-wave) spin-triplet or B 1g (d x 2 –y 2 ) spin-singlet ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗