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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Introducing the monoclinic polymorph of the honeycomb magnet Na 2 Co 2 TeO 6

Recent theoretical studies have suggested that the low-energy Hamiltonian of honeycomb cobaltate systems could be dominated by anisotropic Kitaev interactions. Motivated by the theory, a honeycomb layered material Na 2 Co 2 TeO 6 with a hexagonal unit cell has been studied and found to exhibit antiferromagnetic (AFM) ordering at 27 K with two spin reorientation transitions at 15 and 5 K. Here we report a monoclinic polymorph of Na 2 Co 2 TeO 6 , also with honeycomb layered structure but with a single AFM transition at 9.6 K and without spin reorientation transitions at lower temperatures. Here, using neutron diffraction, we identify an in-plane zigzag AFM order in the ground state with the spins canted out of the honeycomb planes and ferromagnetically coupled between them. The zigzag order is suppressed by a magnetic field of 6T. The lower critical temperature and field, positive Curie-Weiss temperature, and out-of-plane canting of spins in the monoclinic Na 2 Co 2 TeO 6 suggest enhanced frustration in this polymorph compared to the hexagonal one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La 3 ⁢Ni 2 ⁢O 7

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La 3 ⁢Ni 2 ⁢O 7 , we comprehensively study this system using ab initio and random-phase approximation techniques. Here, our analysis unveils similarities between this novel La 3⁢ Ni 2 ⁢O 7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni e g bands, suggesting an enhancement of the itinerant properties of those e g states. By changing the cell volume ratio V/V 0 from 0.9 to 1.10, we found that the bilayer structure in La 3 ⁢Ni 2 ⁢O 7 always has lower energy than the single-layer trilayer stacking La 3 ⁢Ni 2 ⁢O 7 . In addition, we observe a “self-doping” effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading d x 2 -y 2 -wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature T c in this structure should be much lower than in the bilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Field-driven oscillation and rotation of a multiskyrmion cluster in a nanodisk

The field-driven magnetization dynamics of a multiskyrmion cluster in a nanodisk is investigated by micromagnetic simulation and analytical calculation. Under a weak in-plane static magnetic field, the multiskyrmion cluster shows an oscillatory motion around an equilibrium position, which resembles the dynamical behavior of the conventional torsional pendulum. We show that this oscillation is induced by restoring torque acting on the skyrmion generated by the potential energy determined by the angle of the skyrmion orientation. Moreover, the multiskyrmion cluster can be driven to rotate by an in-plane rotating magnetic field. The rotation directions and frequencies are fully determined by the number of the skyrmions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unconventional pairing symmetry of interacting Dirac fermions on a π -flux lattice

The pairing symmetry of interacting Dirac fermions on the π-flux lattice is studied with the determinant quantum Monte Carlo and numerical linked-cluster expansion methods. The s*- (i.e., extended s-) and d-wave pairing symmetries, which are distinct in the conventional square lattice, are degenerate under the Landau gauge. We demonstrate that the dominant pairing channel at strong interactions is an unconventional ds*-wave phase consisting of alternating stripes of s*- and d-wave phases. A complementary mean-field analysis shows that while the s*- and d-wave symmetries individually have nodes in the energy spectrum, the ds* channel is fully gapped. The results represent a new realization of pairing in Dirac systems, connected to the problem of chiral d-wave pairing on the honeycomb lattice, which might be more readily accessed by cold-atom experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo sampling of the physical system. Corrections to the chemical potential are made according to time-averaged estimates of the mean and variance of the particle number, with the latter being proportional to thermodynamic compressibility. Here, we perform a variety of tests, and in all cases find rapid convergence of the chemical potential—inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Single-Flavor Color Superconductivity in a Magnetic Field

We investigate the single-flavor color superconductivity in a magnetic field. Because of the absence of the electromagnetic Meissner effect, forming a nonspherical CSC phase, polar, A, or planar, does not cost energy of excluding magnetic flux. We found that these nonspherical phases may be reached via a sequence of first order phase transitions under the typical quark density and magnetic field inside a neutron star.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Localization of Interacting Dirac Fermions

By using exact quantum Monte Carlo calculations, we examine the interplay between localization of electronic states driven by many-body correlations and that by randomness in a two-dimensional system featuring linearly vanishing density of states at the Fermi level. A novel disorder-induced nonmagnetic insulating phase is found to emerge from the zero-temperature quantum critical point separating a semimetal and a Mott insulator. Within this phase, a phase transition from a gapless Anderson-like insulator to a gapped Mott-like insulator is identified. Implications of the phase diagram are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Dynamical Structure Factor of the Three-Dimensional Quantum Spin Liquid Candidate NaCaNi 2 F 7

We study the dynamical structure factor of the spin-1 pyrochlore material NaCaN 2 F 7 , which is well described by a weakly perturbed nearest-neighbour Heisenberg Hamiltonian, Our three approaches—molecular dynamics simulations, stochastic dynamical theory, and linear spin wave theory—reproduce remarkably well the momentum dependence of the experimental inelastic neutron scattering intensity as well as its energy dependence with the exception of the lowest energies. Here, we discuss two surprising aspects and their implications for quantum spin liquids in general: the complete lack of sharp quasiparticle excitations in momentum space and the success of the linear spin wave theory in a regime where it would be expected to fail for several reasons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Dynamical Anyon Generation in Kitaev Honeycomb Non-Abelian Spin Liquids

Relativistic Mott insulators known as “Kitaev materials” potentially realize spin liquids hosting non-Abelian anyons. Motivated by fault-tolerant quantum-computing applications in this setting, we introduce a dynamical anyon-generation protocol that exploits universal edge physics. The setup features holes in the spin liquid, which define energetically cheap locations for non-Abelian anyons, connected by a narrow bridge that can be tuned between spin liquid and topologically trivial phases. We show that modulating the bridge from trivial to spin liquid over intermediate time scales—quantified by analytics and extensive simulations—deposits non-Abelian anyons into the holes with O(1) probability. The required bridge manipulations can be implemented by integrating the Kitaev material into magnetic tunnel junction arrays that engender locally tunable exchange fields. Combined with existing readout strategies, our protocol reveals a path to topological qubit experiments in Kitaev materials at zero applied magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Fermionic Isometric Tensor Network States in Two Dimensions

We generalize isometric tensor network states to fermionic systems, paving the way for efficient adaptations of 1D tensor network algorithms to 2D fermionic systems. As the first application of this formalism, we developed and benchmarked a time-evolving block-decimation (TEBD) algorithm for real-time and imaginary-time evolution. The imaginary-time evolution produces ground-state energies for gapped systems, systems with a Dirac point, and systems with gapless edge modes to good accuracy. Here, the real-time TEBD captures the scattering of two fermions and the chiral edge dynamics on the boundary of a Chern insulator.

2-dimensional systems↗
DOE OSTI2022

Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film

An approach is described for studying texture in nanostructured materials. The approach implements the real-space texture pair distribution function (PDF), txPDF, laid out by Gong & Billinge {(2018). arXiv:1805.10342 [cond-mat]}. It is demonstrated on a fiber-textured polycrystalline Pt thin film. The approach uses 3D PDF methods to reconstruct the orientation distribution function of the powder crystallites from a set of diffraction patterns, taken at different tilt angles of the substrate with respect to the incident beam, directly from the 3D PDF of the sample. A real-space equivalent of the reciprocal-space pole figure is defined in terms of interatomic vectors in the PDF and computed for various interatomic vectors in the Pt film. Furthermore, it is shown how a valid isotropic PDF may be obtained from a weighted average over the tilt series, including the measurement conditions for the best approximant to the isotropic PDF from a single exposure, which for the case of the fiber-textured film was in a nearly grazing incidence orientation of ∼10°. Finally, an open-source Python software package, FouriGUI , is described that may be used to help in studies of texture from 3D reciprocal-space data, and indeed for Fourier transforming and visualizing 3D PDF data in general.

3D pair distribution functions↗
DOE OSTI2013

Investigation into the growth and structure of thin-film solid solutions of iron-based superconductors in the FeSe{sub 0.92}-FeSe{sub 0.5}Te{sub 0.5} system

Thin films of FeSe{sub 0.92} and FeSe{sub 0.5}Te{sub 0.5} iron chalcogenide superconductors and solid solutions containing these components in different ratios have been grown on the surface of LaAlO{sub 3} (10<##> } } 1 }&#x00AF;<!-- ?? --> $ /bar 1 $ 1-bar </##>2) crystals by pulsed laser deposition. Films of solid solutions have been deposited by simultaneous laser ablation from two targets of the FeSe{sub 0.92} and FeSe{sub 0.5}Te{sub 0.5} stoichiometric compositions onto one substrate. An X-ray diffraction study of the film structure shows that the films grown are epitaxial and their lattice parameters regularly vary with the ratio of the deposited components, which was controllably varied by changing the ablation intensities from the targets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Infinite single-particle bandwidth of a Mott–Hubbard insulator

The conventional viewpoint of the strongly correlated electron metal-insulator transition is that a single band splits into two upper and lower Hubbard bands at the transition. Much work has investigated whether this transition is continuous or discontinuous. Furthermore we focus on another aspect and ask the question of whether there are additional upper and lower Hubbard bands, which stretch all the way out to infinity — leading to an infinite single-particle bandwidth (or spectral range) for the Mott insulator. While we are not able to provide a rigorous proof of this result, we use exact diagonalization studies on small clusters to motivate the existence of these additional bands, and we discuss some different methods that might be utilized to provide such a proof. Even though the extra upper and lower Hubbard bands have very low total spectral weight, those states are expected to have extremely long lifetimes, leading to a nontrivial contribution to the transport density of states for dc transport and modifying the high temperature limit for the electrical resistivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Li1−xNiO2 Many-body DMC Benchmark Dataset

The dataset contains all numerical data generated in support of the manuscript “Many‑body Benchmark of Electronic Charge and Spin Densities for Li1–xNiO2​” (Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.5c02097, URL: https://pubs.acs.org/doi/10.1021/acs.jctc.5c02097). The materials included in this repository are: 1. Data files used to produce all figures and tables in the main manuscript and supporting information. 2. Benchmark density‑functional theory (DFT) datasets used for the charge‑ and spin‑density analyses. 3. Reference many‑body diffusion Monte Carlo (DMC) calculations and associated input/output files.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A time-dependent momentum-resolved scattering approach to core-level spectroscopies

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗