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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spatial locality of electronic correlations in LiFeAs

In this work, we address the question of the degree of spatial nonlocality of the self-energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self-energy from angular-resolved photoemission spectroscopy data. We use two distinct electronic structure references: density functional theory in the local density approximation and linearized quasiparticle self-consistent GW (LQSGW). We find that with the LQSGW reference, spatially local dynamical correlations provide a consistent description of the experimental data, and account for some surprising aspects of the data such as the substantial out-of-plane dispersion of the electron Fermi surface having dominant xz/yz character. Hence, correlations effects can be separated into static nonlocal contributions well described by LQSGW and dynamical local contributions. Hall effect and resistivity data are shown to be consistent with this description.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Enhanced low-energy magnetic excitations evidencing the Cu-induced localization in the Fe-based superconductor Fe 0.98 Te 0.5 Se 0.5

Here, we have performed inelastic neutron scattering measurements on optimally doped Fe 0.98 Te 0.5 Se 0.5 and 10% Cu-doped Fe 0.88 Cu 0.1 Te 0.5 Se 0.5 to investigate the substitution effects on the spin excitations in the whole energy range up to 300 meV. It is found that substitution of Cu for Fe enhances the low-energy spin excitations (≤100 meV), especially around the (0.5, 0.5) point, and leaves the high-energy magnetic excitations intact. In contrast to the expectation that Cu with spin 1/2 will dilute the magnetic moments contributed by Fe with a larger spin, we find that the 10% Cu doping enlarges the effective fluctuating moment from 2.85 to 3.13 μB/Fe, although there is no long- or short-range magnetic order around (0.5, 0.5) and (0.5, 0). The presence of enhanced magnetic excitations in the 10% Cu doped sample which is in the insulating state indicates that the magnetic excitations must have some contributions from the local moments, reflecting the dual nature of the magnetism in iron-based superconductors. We attribute the substitution effects to the localization of the itinerant electrons induced by Cu dopants. Furthermore, these results indicate that the Cu doping does not act as electron donor as in a rigid-band shift model, but more as scattering centers that localize the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Local magnetic moments due to loop currents in metals

We present Hartree-Fock calculations on a simple model to obtain the conditions of formation of local magnetic moments due to loop currents $L$ $o$ and spin-loop currents $L$ $s$ and compare them to the conditions of formation of local spin moments $M$ which were given long ago in a similar approximation by Anderson. A model with three degenerate orbitals sitting on an equilateral triangle, with on-site and nearest-neighbor repulsions $U$ and $V$, respectively, and intersite kinetic energy, hybridizing with conduction electrons with a parameter $Δ$ is investigated. $L$ $o$ and $L$ $s$ are promoted by large $V$/$Δ$ and their magnitude is relatively unaffected by $U$/$Δ$. Spin-magnetic moments $M$ promoted by large $U$/$Δ$ on the other hand are adversely affected by $V$/$Δ$. In this model, $L$ $o$ for $V$ multiplied by the number of neighbors is approximately the same as the $M$ promoted by $U$ in Anderson’s local model for $M$. $L$ $o$ and $L$ $s$ are degenerate if exchange interactions and Hund’s rule are neglected but $L$ $o$ is favored when they are included. Many of the qualitative results are visible in an expression for the Hartree-Fock ground state energy derived as a function of small $L$ $o$ , $L$ $s$ , and $M$. Numerical minimization of the Hartree-Fock energy is presented for larger values. Additionally, we also briefly discuss the connection and differences of the interaction-generated orbital currents and spin currents discussed here and generalized to a lattice with the topological states in metals and semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Scrambling and operator entanglement in local non-Hermitian quantum systems

The breakdown of Lieb-Robinson bounds in local, non-Hermitian quantum systems opens up the possibility for a rich landscape of quantum many-body phenomenology. We elucidate this by studying information scrambling and quantum chaos in non-Hermitian variants of paradigmatic local quantum spin-chain models. We utilize a mixture of exact diagonalization and tensor network techniques for our numerical results and focus on three dynamical quantities: (i) out-of-time-ordered correlators (OTOCs), (ii) operator entanglement of the dynamics, and (iii) entanglement growth following a quench from product initial states. We show that while OTOCs fail to capture information scrambling in a simple, local, non-Hermitian transverse-field Ising model, the closely related operator entanglement is a robust measure of dynamical properties of interest. Moreover, we show that the short-time growth of operator entanglement can generically detect entanglement phase transitions in these systems while its long-time average is shown to be a reliable indicator of quantum chaos and entanglement phases. This allows us to extend operator entanglement-based diagnostics from previous works on closed and open quantum systems, to the new arena of monitored quantum dynamics. Finally, we remark on the efficacy of these dynamical quantities in detecting integrability/chaos in the presence of continuous monitoring.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Local site behavior of the 5$d$ and 4$f$ ions in the frustrated pyrochlore Ho 2 Os 2 O 7

The pyrochlore osmate Ho 2 Os 2 O 7 is a candidate material for a fragile J=0 local singlet ground state, however little is known regarding the single-ion behavior of either the Os or Ho ions. To address this we present polarized neutron powder diffraction (PNPD) and resonant inelastic x-ray scattering (RIXS) measurements that separately probe the local site behavior of the Os and Ho ions. The PNPD results are dominated by Ho 3+ scattering and the analysis reveals local site susceptibility behavior consistent with spin ice materials. Complimentary unpolarized neutron powder diffraction show an ordered spin ice ground state in an applied magnetic field. To isolate the Os 4+ single-ion behavior we present resonant inelastic x-ray scattering (RIXS) measurements at the osmium L-edge. Analysis of the RIXS spectra parameterize the spin-orbit coupling (0.35 eV), Hund’s coupling (0.27 eV) and trigonal distortion (-0.17 eV). Here, the results are considered within the context of a J=0 model and possible departures from this through structural distortions, excitonic interactions and 5d-4f interactions between the Os ion and the surrounding Ho lattice. The experimental methodology employed highlights the complimentary information available in rare earth based 5d pyrochlores from distinct neutron and x-ray scattering techniques that allow for the isolation and determination of the behavior of the different ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Local distortion driven magnetic phase switching in pyrochlore Yb 2 ( Ti 1 - x Sn x ) 2 O 7

While it is commonly accepted that the disorder induced by magnetic ion doping in quantum magnets usually generates a rugged free-energy landscape resulting in slow or glassy spin dynamics, the disorder/distortion effects associated with nonmagnetic ion sites doping are still illusive. Here, using AC susceptibility measurements, we show that the mixture of Sn/Ti on the nonmagnetic ion sites of pyrochlore Yb 2 ⁢(Ti 1-x⁢ Sn x ) 2⁢ O 7 induces an antiferromagnetic ground state despite both parent compounds, Yb 2 ⁢Ti 2 ⁢O 7 and Yb 2 ⁢Sn 2⁢ O 7 , order ferromagnetically. Local structure studies through neutron total scattering reveals the local distortion in the nonmagnetic ion sites and its strong correlation with the magnetic phase switching. Further, our study demonstrates the local distortion as induced by the nonmagnetic ion site mixture could be a new path to achieve magnetic phase switching, which has been traditionally obtained by external stimuli such as temperature, magnetic field, pressure, strain, light, etc.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗
DOE OSTI2021

Skyrme pseudopotentials at next-to-next-to-leading order: Construction of local densities and first symmetry-breaking calculations

There is an ongoing quest to improve on the spectroscopic quality of nuclear energy density functionals (EDFs) of the Skyrme type through extensions of its traditional form. One direction for such activities is the inclusion of terms of higher order in gradients in the EDF. We report on exploratory symmetry-breaking calculations performed for an extension of the Skyrme EDF that includes central terms with four gradients at next-to-next-to-leading order (N2LO) and for which the high-quality parametrization SN2LO1 has been constructed recently. Up to now, the investigation of such functionals with higher-order terms was limited to infinite matter and spherically symmetric configurations of singly and doubly magic nuclei. We address here nuclei and phenomena that require us to consider axial and nonaxial deformation, both for reflection-symmetric and also reflection-asymmetric shapes, as well as the breaking of time-reversal invariance. Achieving these calculations demanded a number of formal developments. These all resulted from the formulation of the N2LO EDF requiring the introduction of new local densities with additional gradients that are not present in the EDF at NLO. Their choice is not unique, but can differ in the way the gradients are coupled. While designing a numerical implementation of N2LO EDFs in Cartesian three-dimensional coordinate-space representation, we have developed a novel definition and a new unifying notation for normal and pair densities that contain gradients at arbitrary order. Besides having mnemonic advantages, the new notation allows for the easy identification of redundancies and reducibilities in a given set of local densities, and the new definition makes it straightforward to construct densities that automatically adopt the symmetries of the many-body state they are constructed from. The resulting scheme resolves several issues with some of the choices that have been made for local densities in the past, in particular when breaking time-reversal symmetry. Guided by general practical considerations, we propose an alternative form of the N2LO contribution to the Skyrme EDF that is built from a different set of densities. It has exactly the same physics content, but is much more efficient to handle in formal discussions and, compared to the original formulation, leads to a substantial reduction of computational cost and memory requirements in deformed codes. As representative examples for the performance of SN2LO1, we have chosen the ground states of even-even Kr and Nd isotopes, the fission barrier of 240 Pu as well as the superdeformed rotational band of 194 Hg. Overall, for the nuclei and phenomena studied here, the SN2LO1 parametrization does not yet present a systematic improvement over standard NLO parametrizations. This finding calls for improved fit protocols that better discriminate between NLO and N2LO terms and better exploit the unique features of the additional degrees of freedom offered by the latter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Examining the justification for the introduction of a fermion localization function

Becke and Edgecombe suggested in 1990 a theoretical tool to describe electron localization in atoms and molecules, an idea which was borrowed by a large number of nuclear theorists since 2011 to describe nucleon localization in nuclear systems. I argue here that these arguments are highly questionable and cannot be used in interacting systems where effects beyond the naive mean field or the simple Hartree-Fock framework are important and the inclusion of correlations induced by particle interactions is necessary in order to introduce such a localization function. Furthermore, I also describe several aspects of the exchange and irreducible two-body density matrices, which depend on the character and strength of the two-particle interaction and which can be useful in justifying the derivation of an appropriate energy density functional.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Energy cost of localization of relational quantum information

Entanglement of spatially separated quantum states is usually defined with respect to a reference frame provided by some external observer. Thus, if one wishes to localize the quantum information within a spatially separated entangled state, one must enact an entanglement extraction protocol also defined with respect to that external frame. Entanglement extraction for Gaussian ground states in such an external frame construction has been shown to require a minimum energy and is hence an interesting process for gravitational physics, where examinations of localization vs energy cost have a long history. General covariance, however, precludes dependence on external frames. In order to enact an extraction protocol in a generally covariant theory, dependence on the external reference frame must first be removed and the states made relational. Here, we examine the implementation of an extraction protocol for Gaussian states, whose center of mass and relational degrees of freedom are entangled, in a relational toy model where translation invariance stands in for full diffeomorphism invariance. Constructing fully relational states and the corresponding extraction/localization can, in principle, be done in two ways. External frame position information can be removed through 𝐺-twirling over translations or one can spontaneously break the translation symmetry via the gradient of an auxiliary field, or 𝑍-model. We determine the energetics of quantum information localization after the states have been made fully relational via both the 𝐺-twirl and 𝑍-model. We also show one can obtain the 𝐺-twirl construction from a 𝑍-model as a limit of positive operator valued measurements.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Many-Body Dynamical Localization in a Kicked Lieb-Liniger Gas

The kicked rotor system is a textbook example of how classical and quantum dynamics can drastically differ. The energy of a classical particle confined to a ring and kicked periodically will increase linearly in time whereas in the quantum version the energy saturates after a finite number of kicks. The quantum system undergoes Anderson localization in angular-momentum space. Conventional wisdom says that in a many-particle system with short-range interactions the localization will be destroyed due to the coupling of widely separated momentum states. Here we provide evidence that for an interacting one-dimensional Bose gas, the Lieb-Liniger model, the dynamical localization can persist at least for an unexpectedly long time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Anderson Localization of Composite Particles

In this work, we investigate the effect of coupling between translational and internal degrees of freedom of composite quantum particles on their localization in a random potential. We show that entanglement between the two degrees of freedom weakens localization due to the upper bound imposed on the inverse participation ratio by purity of a quantum state. We perform numerical calculations for a two-particle system bound by a harmonic force in a 1D disordered lattice and a rigid rotor in a 2D disordered lattice. We illustrate that the coupling has a dramatic effect on localization properties, even with a small number of internal states participating in quantum dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Spontaneous Localization at a Potential Saddle Point from Edge State Reconstruction in a Quantum Hall Point Contact

Quantum point contacts (QPCs) are an essential component in mesoscopic devices. Here, in this work, we study the transmission of quantum Hall edge modes through a gate-defined QPC in monolayer graphene. We observe resonant tunneling peaks and a nonlinear conductance pattern characteristic of Coulomb-blockaded localized states. The in-plane electric polarizability reveals the states are localized at a classically unstable electrostatic saddle point. We explain this unexpected finding within a self-consistent Thomas-Fermi model, finding that localization of a zero-dimensional state at the saddle point is favored whenever the applied confinement potential is sufficiently soft compared to the Coulomb energy. Our results provide a direct demonstration of Coulomb-driven reconstruction at the boundary of a quantum Hall system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Long-range and local crystal structures of the S r 1 - x C a x Ru O 3 perovskites

Here, the crystal structures of the Sr 1–x Ca x RuO 3 (0 ≤ x ≤ 1) perovskites are investigated using both long-range and local structural probes. High-resolution synchrotron powder x-ray-diffraction characterization at ambient temperature shows that the materials have orthorhombic long-range crystal structures to high precision, and we support previous work showing that Ca 2+ substitution for Sr 2+ primarily changes the tilting of rigid corner-sharing RuO 6 octahedra at their shared oxygen vertices. X-ray pair-distribution function analysis for SrRuO 3 , CaRuO 3 , and one intermediate composition show them to display monoclinic symmetry at the local level; when averaged over different domain orientations this yields orthorhombic symmetry in the long range, and no long-range or local phase transitions are observed between 80 and 300 K for materials with intermediate compositions. High-resolution transmission electron microscopy shows that the Sr/Ca distribution is random at the nanoscale. Lastly, we plot magnetic characteristics such as the ferromagnetic T c , Curie-Weiss theta, effective moment, and ambient temperature susceptibility vs the octahedral tilt and unit-cell volume.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Local strain-dependent electronic structure and perpendicular magnetic anisotropy of a MnGaN 2D magnetic monolayer

Local strain-dependent spin-polarized electronic structure of a two-dimensional (2D) magnetic layer is an exciting property for practical applications. For example, it holds the promise for advanced ultrathin spintronic nanodevices with customized electronic and magnetic properties by local strain engineering. Here, we demonstrate that the spin-polarized electronic structure of a 2D manganese gallium nitride (MnGaN-2D) magnetic monolayer is sensitive to intrinsic local lattice strain, as proven by first-principles calculations and indicated by scanning tunneling spectroscopy measurements. Atomic resolution images reveal a highly non-Gaussian lattice spacing/strain distribution, while the spectroscopy reveals variations in the electronic density of states. Simulations of the MnGaN-2D monolayer based on first-principles calculations, including both isotropic and anisotropic strains, confirm a highly strain-dependent manganese partial density of states. Spin-orbit coupling is included which indicates either out-of-plane perpendicular magnetic anisotropy (PMA) or in-plane magnetic anisotropy, dependent on the type of strain whether compressive or tensile, suggesting that MnGaN-2D is magnetoelastic. The MnGaN-2D PMA is further supported by superconducting quantum interference device magnetometry measurements which reveal a high spin polarization of ~ 79 % at room temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Investigation of the effect of local atomic polarization on field-enhanced ion transport in insulating binary oxides: The case of CeO 2

Over the course of more than 70 years, several theoretical models for electric field-enhanced ion diffusion in crystalline insulators have been presented. However, there is no assessment of the validity of these models despite the urge to have a correct description of field-enhanced ion diffusion in several emerging technologies. Herein, an assessment of five models was carried out by computing the field-dependent migration enthalpy ΔH mig (E) for the oxide ion in CeO 2 . The input to these models is the zero-field and zero-temperature migration pathway and/or the activation barrier obtained from an interatomic potential. ΔH mig (E) from these models was compared with reference values obtained from a set of classical molecular-dynamics simulations in the temperature range of 1000 ≤ T ≤ 1600 K and the electric field range of 0 ≤ E ≤ 30 MV/cm. It is revealed that the most successful theoretical models are those that consider local polarization effects induced in the diffusing ion itself and its vicinity. However, all the models did not account for the effect of the electric field and finite temperature on the local polarization, leading to discrepancies between the predicted and the reference ΔH mig (E), particularly at high fields. By comparing results from a rigid-ion potential and a polarizable core-shell potential, it is concluded that an intraionic polarization degree of freedom in the polarizable potential is an important factor in predicting ΔH mig (E), regardless of the field-enhanced diffusion model particularly for low to moderate field. Finally, future more accurate treatments should consider the field- and temperature-dependent interionic and intraionic local polarization effects.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of local atomic short-range order distribution in alloys: Why it matters in Si-Ge-Sn alloys

Short-range order (SRO) in alloys refers to deviations from a perfectly random distribution of atoms in lattice sites within a short distance. Conventionally, the degree of the deviations has been quantified using an average SRO parameter, but such a coarse-grained description does not reflect how the deviations occur at a finer level. Here we show the distribution of the local atomic SRO parameter, which describes the occurring frequency of a local structural motif, carries the crucial information for both structures and properties in Si-Ge-Sn alloy system. Here this is demonstrated through the fact that distinct SRO structures can exhibit the same average SRO parameter but very different distributions and disparate electronic structures. By deliberately creating special structures that explicitly match the structural information at different levels, we show the distribution of local atomic SRO parameters contain critical structural features that are missing in the average SRO parameter but can substantially contribute to material’s properties. Our finding thus calls for the need for considering the finer structural details to effectively describe alloys’ structures and properties.

36 MATERIALS SCIENCE↗