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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Intrinsic Quantum Anomalous Hall Effect with In-Plane Magnetization: Searching Rule and Material Prediction

So far, most theoretically predicted and experimentally confirmed quantum anomalous Hall effects (QAHEs) are limited in two-dimensional (2D) materials with out-of-plane magnetization. In this Letter, starting from 2D nodal-line semimetal, a general rule for searching QAHE with in-plane magnetization is mapped out. Because of spin-orbital coupling, we found that the magnetization will prefer an in-plane orientation if the orbital of degenerate nodal-line states at the Fermi level have the same absolute value of magnetic quantum number. Moreover, depending on the broken or conserved mirror symmetry, either a QAHE or 2D semimetal can be realized. Based on first principles calculations, we further predict a real material of monolayer LaCl to be an intrinsic QAHE with in-plane magnetization. By tuning the directions of in-plane magnetization, the QAHE in LaCl demonstrates a threefold rotational symmetry with a Chern number of either +1 or –1 , and the transition point is characterized by a 2D semimetal phase. All these features are quantitatively reproduced by tight-binding model calculations, revealing the underlying physics clearly. Here, our results greatly extend the scope for material classes of QAHE and hence stimulate immediate experimental interest.

2-dimensional systems↗
DOE OSTI2010

QCD phase diagram at finite baryon and isospin chemical potentials

The phase structure of two-flavor QCD is explored for thermal systems with finite baryon- and isospin-chemical potentials, {mu}{sub B} and {mu}{sub iso}, by using the Polyakov-loop extended Nambu-Jona-Lasinio (PNJL) model. The PNJL model with the scalar-type eight-quark interaction can reproduce lattice QCD data at not only {mu}{sub iso}={mu}{sub B}=0, but also {mu}{sub iso}>0 and {mu}{sub B}=0. In the {mu}{sub iso}-{mu}{sub B}-T space, where T is temperature, the critical endpoint of the chiral phase transition in the {mu}{sub B}-T plane at {mu}{sub iso}=0 moves to the tricritical point of the pion-superfluidity phase transition in the {mu}{sub iso}-T plane at {mu}{sub B}=0 as {mu}{sub iso} increases. The thermodynamics at small T is controlled by {radical}({sigma}{sup 2}+{pi}{sup 2}) defined by the chiral and pion condensates, {sigma} and {pi}.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Electronic Structure Theory and Novel Materials

This grant supported research on electronic structure and materials theory, with focus on three main issues: (i) novel techniques to deal with correlation in the electronic ground-state, (ii) topological materials, (iii) the phase diagram of lattice spin models. Regarding (i), we applied to the homogeneous electron liquid an approach that we previously developed in the context of molecular systems. In this scheme the electronic occupation probabilities and the natural spin orbitals are used to construct an approximate two-body density matrix for the electronic ground-state. Regarding (ii) we used standard electronic structure methods based on density functional theory to model topological materials and interpret experimental observations. Finally, regarding (iii) we further developed a numerical approach to compute the renormalized couplings within real space renormalization group theory in the context of lattice spin models. The main findings were the following. (i) We found that with our approximate two-body density matrix, which works well for small molecules, is not sufficiently accurate for condensed phase systems. Missing a systematic way of improving on the adopted approximations, we decided not to pursue this approach. (ii) We performed two studies. In one, we investigated the influence of Te defects on the topological properties of a WTe2 monolayer, finding that while Te vacancies, even in modest concentration, destroy the topological character, Te adatoms do not, consistent with a recent experiment. In another study, we predicted Weyl semimetal character and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl. (iii) We developed a new Monte Carlo method to do real space renormalization group calculations for lattice spin models. We subsequently extended the scheme to deal with lattice spin models in presence of quenched disorder, finding that the approach can distinguish systems with finite and strong disorder. In the finite disorder case, the method allows one to find with good approximation the critical coupling distribution and the critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Finite-size effects in Anderson localization of one-dimensional Bose-Einstein condensates

We investigate the disorder-induced localization transition in Bose-Einstein condensates for the Anderson and Aubry-Andre models in the noninteracting limit using exact diagonalization. We show that, in addition to the standard superfluid fraction, other tools such as the entanglement and fidelity can provide clear signatures of the transition. Interestingly, the fidelity exhibits good sensitivity even for small lattices. Effects of the system size on these quantities are analyzed in detail, including the determination of a finite-size-scaling law for the critical disorder strength in the case of the Anderson model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Discretized versus continuous models of p-wave interacting fermions in one dimension

We present a general mapping between continuous and lattice models of Bose and Fermi gases in one dimension, interacting via local two-body interactions. For s-wave interacting bosons we arrive at the Bose-Hubbard model in the weakly interacting, low-density regime. The dual problem of p-wave interacting fermions is mapped to the spin-1/2 XXZ model close to the critical point in the highly polarized regime. The mappings are shown to be optimal in the sense that they produce the least error possible for a given discretization length. As an application we examine the ground state of an interacting Fermi gas in a harmonic trap, calculating numerically real-space and momentum-space distributions as well as two-particle correlations. In the analytically known limits the convergence of the results of the lattice model with the continuous one is shown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Vanishing k-space fidelity and phase diagram’s bulk–edge–bulk correspondence

The fidelity between two infinitesimally close states and the fidelity susceptibility of a system are known to detect quantum phase transitions. Here we show that the k-space fidelity between two states far from each other and taken deep inside (bulk) of two phases, generically vanishes at the k-points where there are gapless points in the energy spectrum that give origin to the lines (edges) separating the phases in the phase diagram. We consider a general case of two-band models and present a sufficient condition for the existence of gapless points, given there are pairs of parameter points for which the fidelity between the corresponding states is zero. By presenting an explicit counter-example, we show that the sufficient condition is not necessary. Further, we show that, unless the set of parameter points is suitably constrained, the existence of gapless points generically implies accompanied pairs of parameter points with vanishing fidelity. Also, we show the connection between the vanishing fidelity and gapless points on a number of concrete examples (topological triplet superconductor, topological insulator, 1d Kitaev model of spinless fermions, BCS superconductor, Ising model in a transverse field, graphene and Haldane Chern insulator), as well as for the more general case of Dirac-like Hamiltonians. We also briefly discuss the relation between the vanishing fidelity and gapless points at finite temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Size effects on thermoelectricity in a strongly correlated oxide

We investigated size effects on thermoelectricity in thin films of a strongly correlated layered cobaltate. At room temperature, the thermopower is independent of thickness down to 6 nm. This unusual behavior is inconsistent with the Fuchs-Sondheimer theory, which is used to describe conventional metals and semiconductors, and is attributed to the strong electron correlations in this material. On the other hand, the resistivity increases below a critical thickness of {approx}30 nm, as expected. The temperature-dependent thermopower is similar for different thicknesses but the resistivity shows systematic changes with thickness. Our experiments highlight the differences in thermoelectric behavior of strongly correlated and uncorrelated systems when subjected to finite-size effects. We use the atomic-limit Hubbard model at the high-temperature limit to explain our observations. These findings provide new insights into decoupling electrical conductivity and thermopower in correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Anisotropic susceptibilities in the honeycomb Kitaev system α - RuCl 3

The magnetic insulator α - RuCl 3 is a promising candidate to realize Kitaev interactions on a quasi-two-dimensional honeycomb lattice. We perform extensive susceptibility measurements on single crystals of α - RuCl 3 , including angle dependence of the in-plane longitudinal and transverse susceptibilities, which reveal a unidirectional anisotropy within the honeycomb plane. By comparing the experimental results to a high-temperature expansion of a Kitaev-Heisenberg-$\textbf{Γ}$ spin Hamiltonian with bond anisotropy, we find excellent agreement with the observed phase shift and periodicity of the angle-resolved susceptibilities. Within this model, we show that the pronounced difference between in-plane and out-of-plane susceptibilities as well as the finite transverse susceptibility are rooted in strong symmetric off-diagonal $\textbf{Γ}$ spin exchange. The $\textbf{Γ}$ couplings and relationships between other terms in the model Hamiltonian are quantified by extracting relevant Curie-Weiss intercepts from the experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Time evolution of projected entangled pair states in the single-layer picture

We propose an efficient algorithm for simulating quantum many-body systems in two spatial dimensions using projected entangled pair states. This is done by approximating the environment, arising in the context of updating tensors in the process of time evolution, using a single-layered tensor network structure. This significantly reduces the computational costs and allows simulations in a larger submanifold of the Hilbert space as bounded by the bond dimension of the tensor network. We present numerical evidence for stability of the method on an antiferromagnetic isotropic Heisenberg model where good agreement is found with the available accurate results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Continuous-time Monte Carlo renormalization group

We implement the Monte Carlo renormalization group approach in the continuous-time Monte Carlo simulation of a quantum system. In this work, we demonstrate numerically the emergent isotropy between space and time at large distances for the systems that exhibit Lorentz invariance at quantum criticality. Here, this allows us to estimate accurately the sound velocity for these quantum systems. $\textit{Q}$-state Potts models in one and two space dimensions are used to illustrate the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Structure of phases of the sillenite family in the Bi{sub 2}O{sub 3}-V{sub 2}O{sub 5} system

X-ray diffraction studies of sillenite Bi{sub 24}V{sub 2}O{sub 40} single crystals grown by the hydrothermal method are performed for a separate crystal and powdered crystals. It is found that the composition of the two specimens is described by the (Bi{sub 24-x} White-Rectangle {sub x})[Bi{sub y}{sup 3+}V{sub 1-y}{sup 5+}]{sub 2} O{sub 40} general formula with completely populated oxygen sites but differs in the content of vacancies at the bismuth site (this was established for the first time) and the Bi: V ratio at the tetrahedral site. The structural models of all the vanadium-containing sillenites reported in the literature are considered, and the possibility that Bi atoms are located at the centers of BiO{sub 4} tetrahedra is established.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Bethe Approximation for a Two-Dimensional Spin-Pseudospin System

We have treated a two-dimensional spin-pseudospin model, which generalizes a diluted antiferromagnetic Ising model with charged nonmagnetic impurities in the case of two types of charges. The analytical results in the Bethe approximation are compared with the results of numerical simulation using the classical Monte Carlo method for various parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spectral photosensitivity of an organic semiconductor in a submicron metal grating

The photoelectric effect in films of the copper phthalocyanine organic semiconductor (α-CuPc) has been experimentally studied for two fundamentally different geometries. A sample in the first, normal geometry is fabricated in the form of a sandwich with an α-CuPc film between a transparent SnO{sub 2} electrode on a substrate and an upper reflecting Al electrode. In the second case of the planar geometry, the semiconductor is deposited on the substrate with a system of submicron chromium interdigital electrodes. It has been found that the effective photoconductivity in the planar geometry is more than two orders of magnitude higher than that in the normal geometry. In addition to the classical model (without excitons), a simple exciton model has been proposed within which a relation has been obtained between the probability of the formation of electron–hole pairs and the characteristic recombination and dissociation times of excitons. An increase in the photoconductivity in the planar geometry has been explained within the exciton model by an increase in the rate of dissociation of excitons into electron–hole pairs owing to acceptor oxygen molecules, which diffuse more efficiently into the film in the case of the planar geometry where the upper electrode is absent.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

MTA Secondary Beamline Production and Optics Optimization

A new secondary beamline was recently installed in the MeV Test Area (MTA) with the objective of enhancing mu+/mu- production by factors of 3/8 by using a tungsten target versus the conventional graphite production target using the 400 MeV Fermilab proton Linac beam. Ultra-low energy muon beams can support world-class physics experiments for fundamental muon measurements, sensitive searches for symmetry violation, and precision tests of theory. Extensive production studies have confirmed higher muon yield from heavy targets (tungsten vs carbon), but also, surprisingly, showed significant differences in production fluence and energy spectrum between modern hadronic models (GENIEhad) and between GEANT and MCNP. Studies are also underway towards a high-efficiency source of muonium by stopping the mu+ beam in superfluid helium. Muon fluxes can be measured at MTA including using higher-Z and novel target geometries to test hadronic and production models which are critical to understanding ongoing experiments (Mu2e) and will significantly impact the planning of future HEP experiments and planning PIP II facilities. The MTA beamline will additionally support a broad user muon test beam for future experiments and R&D.

Ahmed, Shiza↗
DOE OSTI2015

Competition between Abelian and Zeeman magnetic field effects in a two dimensional ultracold gas of fermions

The ground state of ultracold fermions in the presence of effects of orbital and Zeeman magnetic fields is analyzed. Five different states are found: unpolarized superconducting state, partially and fully polarized normal states and phase separated regions, partially or fully polarized. The system, in the presence of orbital synthetic magnetic field effects, shows non-monotonous changes of the phase boundaries when electron concentration is varied. We observe not only reentrant phenomena, but also density dependent oscillations of different areas of the phase diagram. Moreover the chemical potential shows oscillatory behavior and discontinuities with respect to changes in the number of fermions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Quasi-particle and collective magnetism: Rotation, pairing and blocking in high-K isomers

For the first time, a wide range of collective magnetic g-factors gR, obtained from a novel analysis of experimental data for multi-quasi-particle configurations in high-K isomers, is shown to exhibit a striking systematic variation with the relative number of proton and neutron quasi-particles, Np Nn. Using the principle of additivity, the quasi-particle contribution to magnetism in high-K isomers of Lu Re, Z=71 75, has been estimated. Based on these estimates, band-structure branching ratio data are used to explore the behavior of the collective contribution as the number and proton/neutron nature (Np, Nn), of the quasi-particle excitations, change. Basic ideas of pairing, its quenching by quasi-particle excitation and the consequent changes to moment of inertia and collective magnetism are discussed. Existing model calculations do not reproduce the observed gR variation adequately. The paired superfluid system of nucleons in these nuclei, and their excitations, present properties of general physics interest. The new-found systematic behavior of gR in multi-quasi-particle excitations of this unique system, showing variation from close to zero for multi-neutron states to above 0.5 for multi-proton states, opens a fresh window on these effects and raises the important question of just which nucleons contribute to the collective properties of these nuclei.

Stone, N. J.↗
DOE OSTI2019

Angle-resolved photoemission spectroscopy of a Fermi–Hubbard system

Angle-resolved photoemission spectroscopy (ARPES) measures the single-particle excitations of a many-body quantum system with energy and momentum resolution, providing detailed information about strongly interacting materials. ARPES directly probes fermion pairing, and hence is a natural technique to study the development of superconductivity in systems ranging from high-temperature superconductors to unitary Fermi gases. In these systems, a remnant gap-like feature persists in the normal state. Developing a quantitative understanding of these so-called pseudogap regimes may elucidate details about the pairing mechanisms that lead to superconductivity, but this is difficult in real materials partly because the microscopic Hamiltonian is not known. Here, we report on the development of ARPES to study strongly interacting fermions in an optical lattice using a quantum gas microscope. We benchmark the technique by measuring the occupied single-particle spectral function of an attractive Fermi–Hubbard system across the BCS–BEC crossover and comparing the results to those of quantum Monte Carlo calculations. We find evidence for a pseudogap that opens well above the expected critical temperature for superfluidity. This technique may also be applied to the doped repulsive Hubbard model, which is expected to exhibit a pseudogap at temperatures close to those achieved in recent experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗