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At least 1,315 records · Page 73
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DOE OSTI2020

Plasmon excitations in chemically heterogeneous nanoarrays

The capability of collective excitations, such as localized surface plasmon resonances, to produce a versatile spectrum of optical phenomena is governed by the interactions within the collective and single-particle responses in the finite system. In many practical instances, plasmonic metallic nanoparticles and arrays are either topologically or chemically heterogeneous, which affects both the constituent transitions and their interactions. Here, the formation of collective excitations in weakly Cu- and Pd-doped Au nanoarrays is described using time-dependent density functional theory. The additional impurity-induced modes in the optical response can be thought to result from intricate interactions between separated excitations or transitions. In this work, we investigate the heterogeneity at the impurity level, the symmetry aspects related to the impurity position, and the influence of the impurity position on the confinement phenomena. The chemically rich and symmetry-dependent quantum mechanical effects are analyzed with transition contribution maps demonstrating the possibility to develop nanostructures with more controlled collective properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Real-space observation of fluctuating antiferromagnetic domains

Magnetic domains play a fundamental role in physics of magnetism and its technological applications. Dynamics of antiferromagnetic domains is poorly understood, although antiferromagnets are expected to be extensively used in future electronic devices wherein it determines the stability and operational speed. Dynamics of antiferromagnets also features prominently in the studies of topological quantum matter. Real-space imaging of fluctuating antiferromagnetic domains is therefore highly desired but has never been demonstrated. We use coherent x-ray diffraction to obtain videos of fluctuating micrometer-scale antiferromagnetic domains in Ni 2 MnTeO 6 on time scales from 10 -1 to 10 3 s. In the collinear phase, thermally activated domain wall motion is observed in the vicinity of the Néel temperature. Unexpectedly, the fluctuations persist through the full range of the higher-temperature helical phase. These observations illustrate the high potential significance of the dynamic domain imaging in phase transition studies and in magnetic device research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Planar topological Hall effect from conical spin spirals

The planar topological Hall effect (PTHE) is known to arise from in-plane skyrmion tubes with an external magnetic field applied in the plane of the charge current. In this paper, we propose that the PTHE can robustly appear also from an unexpected source, the conical spin spiral, realizable in a variety of materials. We show that for both in-plane skyrmion tubes and conical spin spirals, the PTHE is twofold symmetric with respect to the magnetic-field angle, while it is fourfold symmetric for 90°-rotated domains of conical spin spirals. We predict that the symmetry and magnetic-field response of the PTHE can distinguish between the two scenarios, unambiguously probing the nature of the antisymmetric spin-exchange interaction and the resulting magnetic texture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spinor $GW$ Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density-functional theory. However, accurate treatment of materials with strong spin-orbit coupling (such as many topological materials of recent interest, and thermoelectrics) often requires a nonperturbative approach using spinor wave functions in the Kohn-Sham equation and GW/BSE. Such calculations have only recently become available, in particular for the BSE. Here, we have implemented this approach in the plane-wave pseudopotential GW/BSE code BerkeleyGW, which is highly parallelized and widely used in the electronic-structure community. We present reference results for quasiparticle band structures and optical absorption spectra of solids with different strengths of spin-orbit coupling, including Si, Ge, GaAs, GaSb, CdSe, Au, and Bi 2 Se 3 . The calculated quasiparticle band gaps of these systems are found to agree with experiment to within a few tens of meV. SOC splittings are found to be generally in better agreement with experiment, including quasiparticle corrections to band energies. The absorption spectrum of GaAs is not significantly impacted by the inclusion of spin-orbit coupling due to its relatively small value (0.2 eV) in the Λ direction, while the absorption spectrum of GaSb calculated with the spinor GW/BSE captures the large spin-orbit splitting of peaks in the spectrum. For the prototypical topological insulator Bi 2 Se 3 , we find a drastic change in the low-energy band structure compared to that of DFT, with the spinorial treatment of the GW approximation correctly capturing the parabolic nature of the valence and conduction bands after including off-diagonal self-energy matrix elements. We present the detailed methodology, approach to spatial symmetries for spinors, comparison against other codes, and performance compared to spinless GW/BSE calculations and perturbative approaches to SOC. This work aims to spur further development of spinor GW/BSE methodology in excited-state research software and enables a more accurate and detailed exploration of electronic and optical properties of materials containing elements with large atomic numbers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Simulation of divertor heat flux width on EAST by BOUT++ transport code

The BOUT++ edge plasma transport code is applied to study the effects of neutral recycling, drifts and heating scheme on edge plasma profiles and the divertor heat flux width of two discharges of the experimental advanced superconducting tokamak (EAST) steady-state H-mode plasmas heated by low hybrid wave (LHW) and neutral beam (NB), respectively. Neutral recycling seems to have played an important role in the plasma density profile. The edge plasma density drops dramatically for the case w/o neutral recycling, while it can be sustained for the case w/ neutral recycling. Drifts are found to have significant influences on edge plasma profiles. Both the amplitude and width of the divertor heat flux are found to have increased a lot due to drifts. The simulated heat flux width w/ drifts for the two discharges shows reasonable agreement with the experiments. However, the width from the simulation and experiment for the LHW heated discharge is much larger than that of the NB heated discharge. Comparison with Goldston's drift-based model and more detailed analysis on the heat flux contributions from drifts versus turbulence show that drifts are the dominant factor in edge plasma transport for both LHW and NB heated discharges, while turbulence may have played a more important role in determining the heat flux width in LHW heated discharges than that in NB heated discharges. This may account for the larger heat flux width in the LHW heated discharge. The magnetic topology and the equilibrium change by the LHW power may also be a potential reason for the larger heat flux width in the LHW heated discharges, which still needs more evidence and studies to support it. Finally, additional SOLPS simulation w/o drifts for the two discharges show reasonable agreement with the counterpart from the BOUT++ simulation, suggesting the two are both suitable codes for EAST edge plasma simulation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Melting, reentrant ordering and peak effect for Wigner crystals with quenched and thermal disorder

Abstract We consider simulations of Wigner crystals in solid state systems interacting with random quenched disorder in the presence of thermal fluctuations. When quenched disorder is absent, there is a well defined melting temperature determined by the proliferation of topological defects, while for zero temperature, there is a critical quenched disorder strength above which topological defects proliferate. When both thermal and quenched disorder are present, these effects compete, and the thermal fluctuations can reduce the effectiveness of the quenched disorder, leading to a reentrant ordered phase in agreement with the predictions of Nelson (1983 Phys. Rev. B 27 2902–14). There are two competing theories for the low temperature behavior, and our simulations show that both capture aspects of the actual response. The critical disorder strength separating ordered from disordered states remains finite as the temperature goes to zero, as predicted by Cha and Fertig (1995 Phys. Rev. Lett. 74 4867–70), instead of dropping to zero as predicted by Nelson. At the same time, the critical disorder strength decreases with decreasing temperature, as predicted by Nelson, instead of remaining constant, as predicted by Cha and Fertig. The onset of the reentrant phase can be deduced based on changes in the transport response, where the reentrant ordering appears as an increase in the mobility or the occurrence of a depinning transition. We also find that when the system is in the ordered state and thermally melts, there is an increase in the effective damping or pinning. This produces a drop in the electron mobility that is similar to the peak effect phenomenon found in superconducting vortices, where thermal effects soften the lattice or break down its elasticity, allowing the particles to better adjust their positions to take full advantage of the quenched disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Competition between magnetic order and charge localization in Na 2 IrO 3 thin crystal devices thin crystal devices

Spin orbit assisted Mott insulators such as sodium iridate (Na 2 IrO 3 ) have been an important subject of study in recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects, and a honeycomb arrangement of ions bring exciting ground states, predicted in the frame of the Kitaev model. The insulating character of Na 2 IrO 3 has hampered its integration to an electronic device, desirable for applications, such as the manipulation of quasiparticles interesting for topological quantum computing. Here we show through electronic transport measurements supported by angle-resolved photoemission spectroscopy (ARPES) experiments, that electronic transport in Na 2 IrO 3 is ruled by variable range hopping and it is strongly dependent on the magnetic ordering transition known for bulk Na 2 IrO 3 , as well as on external electric fields. Furthermore, electronic transport measurements allow us to deduce a value for the localization length and the density of states in our Na 2 IrO 3 thin crystal devices, and offer an alternative approach to study insulating 2D-materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Three-Dimensional Dynamics of a Magnetic Hopfion Driven by Spin Transfer Torque

Magnetic hopfion is a three-dimensional (3D) topological soliton with novel spin structure that would enable exotic dynamics. Herein, we observe and research the current-driven 3D dynamics of a magnetic hopfion with a unit Hopf index in a frustrated magnet. Attributed to the spin Berry phase and symmetry of the hopfion, the phase space entangles multiple collective coordinates, thus the hopfion exhibits rich dynamics including longitudinal motion along the current direction, transverse motion perpendicular to the current direction, rotational motion, and dilation. Furthermore, the characteristics of hopfion dynamics is determined by the ratio between the nonadiabatic spin transfer torque parameter and the damping parameter. Such peculiar 3D dynamics of magnetic hopfion could shed light on understanding the universal physics of hopfions in different systems and boost the prosperous development of 3D spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Coupled magnetostructural continuum model for multiferroic BiFeO 3

Here, a continuum approach to study magnetoelectric multiferroic BiFeO 3 (BFO) is proposed. Our modeling effort marries the ferroelectric (FE) phase field method and micromagnetic simulations to describe the entire multiferroic order parameter sector (polarization, oxygen antiphase tilts, strain, and magnetism) self-consistently on the same time- and length scale. In this paper, we discuss our choice of FE and magnetic energy terms and demonstrate benchmarks against known behavior. We parametrize the lowest order couplings of the structural distortions against previous predictions from density functional theory calculations giving access to simulations of the FE domain wall (DW) topology. This allows us to estimate the energetic hierarchy and thicknesses of the numerous structural DWs. We then extend the model to the canted antiferromagnetic order and demonstrate how the FE domain boundaries influence the resulting magnetic DWs. We also highlight some capabilities of this model by providing two examples relevant for applications. We demonstrate spin-wave transmission through the multiferroic domain boundaries which identify rectification in qualitative agreement with recent experimental observations. As a second example of application, we model fully dynamical magnetoelectric switching, where we find a sensitivity on the Gilbert damping with respect to switching pathways. We envision that this modeling effort will set the basis for further work on properties of arbitrary 3D nanostructures of BFO (and related multiferroics) at the mesoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Integrable Many-Body Quantum Floquet-Thouless Pumps

We construct an interacting integrable Floquet model featuring quasiparticle excitations with topologically nontrivial chiral dispersion. This model is a fully quantum generalization of an integrable classical cellular automaton. Here, we write down and solve the Bethe equations for the generalized quantum model and show that these take on a particularly simple form that allows for an exact solution: essentially, the quasiparticles behave like interacting hard rods. The generalized thermodynamics and hydrodynamics of this model follow directly, providing an exact description of interacting chiral particles in the thermodynamic limit. Although the model is interacting, its unusually simple structure allows us to construct operators that spread with no butterfly effect; this construction does not seem possible in other interacting integrable systems. This model exemplifies a new class of exactly solvable, interacting quantum systems specific to the Floquet setting.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Collective charge and spin dynamics in low-dimensional itinerant electron systems with spin-orbit coupling

This research project in theoretical condensed-matter physics aims to study the collective charge and spin excitations of itinerant quasi-two-dimensional electronic systems such as doped semiconductor nanostructures and carbon-based materials, in the presence of impurities and spin-orbit coupling. In previous work under DOE support, we had discovered an interesting interplay between many-body effects and Rashba and Dresselhaus spin-orbit interactions: contrary to many situation in spintronics where spin-orbit interactions lead to loss of spin coherence, collective spin modes are robust against such coherence losses, and behave as macroscopic quantum objects with a collective magnetic moment precessing about an effective spin-orbit magnetic field. Experimental data for GaAs and CdMnTe quantum wells, obtained by our collaborators at the University Pierre et Marie Curie in Paris, confirmed our predictions and suggested that the observed effect is universal. However, a full theoretical explanation of the effect is still missing, and a wealth of new experimental data remains to be analyzed. We therefore plan to address the following three interrelated objectives: 1. Theory of collective modes in chiral systems. We will explore the various ways in which spin-orbit interactions affect collective spin-density and spin-flip excitations in semiconductor quantum wells. The goal will be to develop a universal formalism for chiral collective modes, with a particular emphasis on analytic results for dispersion relations, which will be compared with experimental results from inelastic light scattering. We will calculate the linewidths of spin plasmons and spin-flip waves due to impurity scattering and spin Coulomb drag from first principles. 2.Many-body effects in noncollinear magnetism. We will describe electronic many-body effects using time-dependent density-functional theory (TDDFT) in the linear-response regime. Quantum wells with spin-orbit coupling are noncollinear itinerant magnetic systems at the crossover between two and three dimensions, which poses subtle challenges for standard exchange-correlation (xc) functionals such as the local-density approximation (LDA). We will develop new orbital-dependent xc functionals for noncollinear magnetic systems by generalizing the so-called STLS approach. 3. Beyond single semiconductor quantum wells. We will consider quantum well bilayer or multilayer systems with spin-orbit coupling, where the coupling between the quasi-2D electron systems leads to acoustic and optical modes (in phase and out of phase). How are these modes affected if the two layers have the same or different chirality? Plasmon modes have been widely studied in graphene and other topological materials, and we will study collective spin excitations in graphene and other carbon-based materials in the presence of spin-orbit coupling and magnetic fields. The potential impact of the proposed research will be both on a fundamental and a practical level. A universal theory of chiral collective modes will advance our understanding of the interplay between many-body effects and spin-orbit interactions in a wide variety of materials and systems. A generalized STLS approach for noncollinear magnetism will be of wide interest beyond the systems studied here. This work may also point towards new ways of manipulating and controlling spin waves in low-dimensional itinerant electron systems: this could be used to encode, transport and process information, which would be of interest to the field of magnon spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

First-principles calculation of gate-tunable ferromagnetism in magic-angle twisted bilayer graphene under pressure

Magic-angle twisted bilayer graphene (MATBG) is notable as a highly tunable platform for investigating strongly correlated phenomena such as unconventional superconductivity and quantum spin liquids, due to easy control of doping level through gating and sensitive dependence of the magic angle on hydrostatic pressure. Experimental observations of correlated insulating states, unconventional superconductivity and ferromagnetism in MATBG indicate that this system exhibits rich exotic phases. In this work, using density functional theory calculations in conjunction with the effective screening medium method, we find the MATBG under pressure at a twisting angle of 2.88 °and simulate how its electronic states evolve when doping level and electric field perpendicular to plane are tuned by gating. Our calculations show that, at doping levels between two electrons and four holes per moiré unit cell, a ferromagnetic (FM) solution with spin density localized at AA stacking sites is lower in energy than the nonmagnetic solution. The magnetic moment of this FM state decreases with both electron and hole doping and vanishes at four electrons/holes doped per moiré unit cell. Hybridization between the flat bands at the Fermi level and the surrounding dispersive bands can take place at finite doping. On increasing the out-of-plane electric field at zero doping, a transition from the FM state to the nonmagnetic one is seen. An investigation of impurity effects shows that both absorption of O 2 molecules and occurrence of Stone–Wales impurities suppress the FM state, and the mechanisms are understood from our calculations. We also analyze the interlayer bonding character due to flat bands via Wannier functions. Finally, we report trivial band topology of the flat bands in the FM state at a certain doping level.

Physics↗
DOE OSTI2023

Antiferromagnetic real-space configuration probed by dichroism in scattered x-ray beams with orbital angular momentum

X-ray beams with orbital angular momentum (OAM) are a promising tool for x-ray characterization techniques. Beams with OAM have a helicity - an azimuthally varying phase - which leads to a gradient of the light field. New material properties can be probed by utilizing the helicity of an OAM beam. Here, we demonstrate a dichroic effect in resonant diffraction from an artificial antiferromagnet with a topological defect. We found that the scattered OAM beam has circular dichroism at the antiferromagnetic Bragg peak whose sign is coupled to its helicity, which reveals the real-space configuration of the antiferromagnetic ground state. Thermal cycling of the artificial antiferromagnet can change the ground state, as indicated by reversal of the sign of circular dichroism. This result is one of the first demonstrations of a soft x-ray spectroscopy characterization technique utilizing the OAM of x rays. In conclusion, this helicity-dependent circular dichroism exemplifies the potential to utilize OAM beams to probe matter in a way that is inaccessible using currently available x-ray techniques.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Giant spin transport anisotropy in magnetic topological insulators

Here, we report on exceptionally long spin transport and giant spin lifetime anisotropy in the gapped surface states of three-dimensional (3D) magnetic topological insulators (MTIs). We examine the properties of these states using the three-dimensional Fu-Kane-Mele Hamiltonian model in the presence of a magnetic exchange field. The corresponding spin textures of surface states, which are well reproduced by an effective two-band model, hint at a considerable enhancement of the lifetime of out-of-plane spins compared to in-plane spins. This is confirmed by large-scale spin transport simulations for 3D MTIs with disorder. The energy dependence of the spin lifetime anisotropy arises directly from the nontrivial spin texture of the surface states, and is correlated with the onset of the quantum anomalous Hall phase. Our findings suggest different spin filtering capabilities of the gapped surface MTI states, which could be explored by nonlocal spin valve measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Fermi surface reconstruction due to orthorhombic distortion in the Dirac semimetal YbMnSb 2

A Dirac semimetal with magnetic atoms as constituents delivers an interesting platform to investigate the interplay of Fermi surface (FS) topology, electron correlation, and magnetism. One such family of semimetals is YbMn⁢ 𝑃⁢𝑛 2 (𝑃⁢𝑛 = Sb,Bi), which is being actively studied due to the intertwined spin and charge degrees of freedom. Here, in this study, we investigate the relationship between the magnetic/crystal structures and FS topology of YbMnSb 2 using single crystal x-ray diffraction, neutron scattering, magnetic susceptibility, magnetotransport measurements, and complimentary density functional theory (DFT) calculations. Contrary to previous reports, the x-ray and neutron diffraction reveal that YbMnSb 2 crystallizes in an orthorhombic 𝑃⁢𝑛⁢𝑚⁢𝑎 structure with a notable antiphase displacement of the magnetic Mn ions that increases in magnitude upon cooling. As a result of this orthorhombicity, first-principles DFT calculation reveals a reduced Brillouin zone and more anisotropic FS of YbMnSb 2 compared to YbMnBi 2 . Moreover, the hole-type carrier density drops by two orders of magnitude as YbMnSb 2 orders antiferromagnetically, indicating band folding in a magnetic ordered state. In addition, the Landau level fan diagram yields a nontrivial nature of the Shubnikov–de Haas quantum oscillation frequency arising from the Dirac-like Fermi pocket. These results imply that YbMnSb 2 is an ideal platform to explore the interplay of subtle lattice distortion, magnetic order, and topological transport arising from relativistic quasiparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Cascade of electronic transitions in magic-angle twisted bilayer graphene

Magic-angle twisted bilayer graphene exhibits a variety of electronic states, including correlated insulators, superconductors and topological phases. Understanding the microscopic mechanisms responsible for these phases requires determination of the interplay between electron–electron interactions and quantum degeneracy (the latter is due to spin and valley degrees of freedom). Signatures of strong electron–electron correlations have been observed at partial fillings of the flat electronic bands in recent spectroscopic measurements, and transport experiments have shown changes in the Landau level degeneracy at fillings corresponding to an integer number of electrons per moiré unit cell. However, the interplay between interaction effects and the degeneracy of the system is currently unclear. Here in this paper we report a cascade of transitions in the spectroscopic properties of magic-angle twisted bilayer graphene as a function of electron filling, determined using high-resolution scanning tunnelling microscopy. We find distinct changes in the chemical potential and a rearrangement of the low-energy excitations at each integer filling of the moiré flat bands. These spectroscopic features are a direct consequence of Coulomb interactions, which split the degenerate flat bands into Hubbard sub-bands. We find these interactions, the strength of which we can extract experimentally, to be surprisingly sensitive to the presence of a perpendicular magnetic field, which strongly modifies the spectroscopic transitions. The cascade of transitions that we report here characterizes the correlated high-temperature parent phase from which various insulating and superconducting ground-state phases emerge at low temperatures in magic-angle twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Large anomalous Hall effect and negative magnetoresistance in half-topological semimetals

Proposed mechanisms for large intrinsic anomalous Hall effect (AHE) in magnetic topological semimetals include diverging Berry curvatures of Weyl nodes, anticrossing nodal rings or points of non-trivial bands. Here we demonstrate that a half-topological semimetal (HTS) state near a topological critical point can provide an alternative mechanism for a large AHE via systematic studies on an antiferromagnetic (AFM) half-Heusler compound TbPdBi. We not only observe a large AHE with tanΘ H ≈ 2 in its field-driven ferromagnetic (FM) phase, but also find a distinct Hall resistivity peak in its canted AFM phase. Moreover, we observe a large negative magnetoresistance with a value of ~98%. Our in-depth theoretical modelling indicates that these exotic transport properties originate from the HTS state which exhibits Berry curvature cancellation between the trivial spin-up and nontrivial spin-down bands. Our study offers alternative strategies for improved materials design for spintronics and other applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Generation and Hall effect of skyrmions enabled using nonmagnetic point contacts

The generation and manipulation of magnetic skyrmions are perquisites for any skyrmion-based information processing devices, where skyrmions are used as nonvolatile information carriers. In this work, we report experimentally the skyrmion generation through the usage of a nonmagnetic conducting Ti/Au point contact in a device made of a Ta/ CoFeB/TaO x trilayer film. Moreover, the accompanied topological charge-dependent skyrmion dynamics, namely the skyrmion Hall effect, is also observed in the same device. The creation process of a skyrmion has been numerically reproduced through micromagnetic simulations, in which the important role of the skyrmion-antiskyrmion pair formation is identified. The motion and Hall effect of a skyrmion, immediately after its creation, is described using a modified Thiele equation after taking into account the contribution from spatially inhomogeneous spin-orbit torques and the Magnus force. Our findings on the simultaneous generation and manipulation of skyrmions using a nonmagnetic point contact are useful for understanding the ultrafast dynamics of skyrmion creation, which could further offer an effective pathway for designing skyrmion-based devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗