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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tunable exciton valley-pseudospin orders in moiré superlattices

Excitons in two-dimensional (2D) semiconductors have offered an attractive platform for optoelectronic and valleytronic devices. Further realizations of correlated phases of excitons promise device concepts not possible in the single particle picture. Here we report tunable exciton “spin” orders in WSe 2 /WS 2 moiré superlattices. We find evidence of an in-plane (xy) order of exciton “spin”—here, valley pseudospin—around exciton filling v ex = 1, which strongly suppresses the out-of-plane “spin” polarization. Upon increasing v ex or applying a small magnetic field of ~10 mT, it transitions into an out-of-plane ferromagnetic (FM-z) spin order that spontaneously enhances the “spin” polarization, i.e., the circular helicity of emission light is higher than the excitation. The phase diagram is qualitatively captured by a spin-1/2 Bose–Hubbard model and is distinct from the fermion case. Our study paves the way for engineering exotic phases of matter from correlated spinor bosons, opening the door to a host of unconventional quantum devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Extraordinary phase transition revealed in a van der Waals antiferromagnet

While the surface-bulk correspondence has been ubiquitously shown in topological phases, the relationship between surface and bulk in Landau-like phases is much less explored. Theoretical investigations since 1970s for semi-infinite systems have predicted the possibility of the surface order emerging at a higher temperature than the bulk, clearly illustrating a counterintuitive situation and greatly enriching phase transitions. But experimental realizations of this prediction remain missing. Here, we demonstrate the higher-temperature surface and lower-temperature bulk phase transitions in CrSBr, a van der Waals (vdW) layered antiferromagnet. We leverage the surface sensitivity of electric dipole second harmonic generation (SHG) to resolve surface magnetism, the bulk nature of electric quadrupole SHG to probe bulk spin correlations, and their interference to capture the two magnetic domain states. Our density functional theory calculations show the suppression of ferromagnetic-antiferromagnetic competition at the surface is responsible for this enhanced surface magnetism. Our results not only show counterintuitive, richer phase transitions in vdW magnets, but also provide viable ways to enhance magnetism in their 2D form.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

The northeast materials database for magnetic materials

The discovery of magnetic materials with high operating temperature ranges and optimized performance is essential for advanced applications. Current data-driven approaches are limited by the lack of accurate, comprehensive, and feature-rich databases. This study aims to address this challenge by using Large Language Models (LLMs) to create a comprehensive, experiment-based, magnetic materials database named the Northeast Materials Database (NEMAD), which consists of 67,573 magnetic materials entries (www.nemad.org). The database incorporates chemical composition, magnetic phase transition temperatures, structural details, and magnetic properties. Enabled by NEMAD, we trained machine learning models to classify materials and predict transition temperatures. Our classification model achieved an accuracy of 90% in categorizing materials as ferromagnetic (FM), antiferromagnetic (AFM), and non-magnetic (NM). The regression models predict Curie (Néel) temperature with a coefficient of determination (R 2 ) of 0.87 (0.83) and a mean absolute error (MAE) of 56K (38K). These models identified 25 (13) FM (AFM) candidates with a predicted Curie (Néel) temperature above 500K (100K) from the Materials Project. This work shows the feasibility of combining LLMs for automated data extraction and machine learning models to accelerate the discovery of magnetic materials.

Ferromagnetism↗
DOE OSTI2022

Multifunctional two-dimensional van der Waals Janus magnet Cr-based dichalcogenide halides

Two-dimensional van der Waals Janus materials and their heterostructures offer fertile platforms for designing fascinating functionalities. Here, by means of systematic first-principles studies on van der Waals Janus monolayer Cr-based dichalcogenide halides CrYX (Y = S, Se, Te; X = Cl, Br, I), we find that CrSX (X = Cl, Br, I) are the very desirable high T C ferromagnetic semiconductors with an out-of-plane magnetization. Excitingly, by the benefit of the large magnetic moments on ligand S 2- anions, the sought-after large-gap quantum anomalous Hall effect and sizable valley splitting can be achieved through the magnetic proximity effect in van der Waals heterostructures CrSBr/Bi 2 Se 3 /CrSBr and MoTe 2 /CrSBr, respectively. Additionally, we show that large Dzyaloshinskii–Moriya interactions give rise to skyrmion states in CrTeX (X = Cl, Br, I) under external magnetic fields. Our work reveals that two-dimensional Janus magnet Cr-based dichalcogenide halides have appealing multifunctionalities in the applications of topological electronic and valleytronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets

We describe an integrated modelling approach to accelerate the search for novel, single-phase, multicomponent materials with high magnetocrystalline anisotropy (MCA). For a given system we predict the nature of atomic ordering, its dependence on the magnetic state, and then proceed to describe the consequent MCA, magnetisation, and magnetic critical temperature (Curie temperature). Crucially, within our modelling framework, the same ab initio description of a material’s electronic structure determines all aspects. We demonstrate this holistic method by studying the effects of alloying additions in FeNi, examining systems with the general stoichiometries Fe 4 Ni 3 X and Fe 3 Ni 4 X, for additives including X = Pt, Pd, Al, and Co. The atomic ordering behaviour predicted on adding these elements, fundamental for determining a material’s MCA, is rich and varied. Equiatomic FeNi has been reported to require ferromagnetic order to establish the tetragonal L1 0 order suited for significant MCA. Our results show that when alloying additions are included in this material, annealing in an applied magnetic field and/or below a material’s Curie temperature may also promote tetragonal order, along with an appreciable effect on the predicted hard magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological response of the anomalous Hall effect in MnBi 2 Te 4 due to magnetic canting

Three-dimensional (3D) compensated MnBi 2 Te 4 is antiferromagnetic, but undergoes a spin-flop transition at intermediate fields, resulting in a canted phase before saturation. In this work, we experimentally show that the anomalous Hall effect (AHE) in MnBi 2 Te 4 originates from a topological response that is sensitive to the perpendicular magnetic moment and to its canting angle. Synthesis by molecular beam epitaxy allows us to obtain a large-area quasi-3D 24-layer MnBi 2 Te 4 with near-perfect compensation that hosts the phase diagram observed in bulk which we utilize to probe the AHE. This AHE is seen to exhibit an antiferromagnetic response at low magnetic fields, and a clear evolution at intermediate fields through surface and bulk spin-flop transitions into saturation. Throughout this evolution, the AHE is super-linear versus magnetization rather than the expected linear relationship. We reveal that this discrepancy is related to the canting angle, consistent with the symmetry of the crystal. Our findings bring to light a topological anomalous Hall response that can be found in non-collinear ferromagnetic, and antiferromagnetic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Competing ferro- and antiferromagnetic exchange drives shape-selective $\mathrm{Co_3O_4}$ nanomagnetism

We have synthesized three different shapes of Co 3 O 4 nanoparticles to investigate the relationships between the surface Co 2+ and Co 3+ bonding quantified by exploiting the known exposed surface planes, terminations, and coordiations of Co 3 O 4 nanoparticle spheres, cubes and plates. Subsequently this information is related to the unusual behaviour observed in the magnetism. The competition of exchange interactions at the surface provides the mechanism for different behaviours in the shapes. The cubes display weakened antiferromagnetic interactions in the form of a spin-flop that occurs at the surface, while the plates show distinct ferromagnetic behaviour due to the strong competition between the interactions. We elucidate the spin properties which are highly sensitive to bonding and crystal field environments. This work provides a new window into the mechanisms behind surface magnetism.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the phase diagram of 3D artificial spin-ice

Artificial spin-ices consist of lithographic arrays of single-domain magnetic nanowires organised into frustrated lattices. These geometries are usually two-dimensional, allowing a direct exploration of physics associated with frustration, topology and emergence. Recently, three-dimensional geometries have been realised, in which transport of emergent monopoles can be directly visualised upon the surface. Here we carry out an exploration of the three-dimensional artificial spin-ice phase diagram, whereby dipoles are placed within a diamond-bond lattice geometry. We find a rich phase diagram, consisting of a double-charged monopole crystal, a single-charged monopole crystal and conventional spin-ice with pinch points associated with a Coulomb phase. In experimental demagnetised systems, broken symmetry forces formation of ferromagnetic stripes upon the surface, forbidding the lower energy double-charged monopole crystal. Instead, we observe crystallites of single magnetic charge, superimposed upon an ice background. The crystallites are found to form due to the distribution of magnetic charge around the 3D vertex, which locally favours monopole formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Realization of two-sublattice exchange physics in the triangular lattice compound Ba 3 Er(BO 3 ) 3

Geometric frustration commonly occurs in materials where magnetic rare-earth ions are arranged on a two-dimensional triangular lattice. These compounds have been gaining significant attention lately, as they hold the promise of revealing unique quantum states of matter. However, little attention has been devoted to cases where spin-$\frac{1}{2}$ rare-earth ions are substituted with ions exhibiting higher spin multiplicities. Here, we successfully synthesize high-quality single crystal samples of Ba 3 Er(BO 3 ) 3 , which is part of the family of triangular lattice compounds. In our experiments, conducted at extremely low temperatures (around 100 millikelvin), we observe two sublattice exchange interactions in Ba 3 Er(BO 3 ) 3 , resulting in the hexagonal lattice spins exhibiting a mixture of ferromagnetic and antiferromagnetic tendencies. Our theoretical analysis suggest that this behavior may be attributed to the distinct positions of magnetic ions within the crystal lattice. However, the presence of quantum effects adds an extra layer of complexity to our findings, calling for further exploration.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhancement of the spin–orbit torque efficiency in W/Cu/CoFeB heterostructures via interface engineering

Here, the spin-torque ferromagnetic resonance signal and the spin Hall magnetoresistance induced by the spin Hall effect of W/Cu/CoFeB heterostructures with different Cu layer thicknesses (t Cu ) have been systemically studied. The effective spin mixing conductance $g^{↑↓}_{eff}$, the interfacial spin transparency T, and the real spin–orbit torque efficiency ( J s J c ) real show a significant increase compared to the W/CoFeB heterostructure. ( J s J c ) real reaches its maximum of ~0.54, increased up to ~50% at the optimized tCu ~ 0.52 nm according to our theoretical prediction. More importantly, the intrinsic spin Hall angle of W, $θ^{int}_{SH}$ ~ 0.79 ± 0.20, has also been obtained after the correction of the inverse spin Hall effect and T. This suggests that the Cu insertion improves the interface quality and, therefore, assists the spin transport in the heterostructures, which potentially improves the performance of next-generation spintronic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Monolayer 1T-LaN 2 : Dirac spin-gapless semiconductor of p -state and Chern insulator with a high Chern number

Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN 2 . Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. Here, the monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN 2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN 2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.

2D materials↗
DOE OSTI2021

Synthesis, engineering, and theory of 2D van der Waals magnets

The recent discovery of magnetism in monolayers of two-dimensional van der Waals materials has opened new venues in materials science and condensed matter physics. Until recently, two-dimensional magnetism remained elusive: Spontaneous magnetic order is a routine instance in three-dimensional materials but it is not a priori guaranteed in the two-dimensional world. Since the 2016 discovery of antiferromagnetism in monolayer FePS 3 by two groups and the subsequent demonstration of ferromagnetic order in monolayer CrI 3 and bilayer Cr 2 Ge 2 Te 6 , the field changed dramatically. Within several years of scientific discoveries focused on 2D magnets, novel opportunities have opened up in the field of spintronics, namely spin pumping devices, spin transfer torque, and tunneling. In this review, we describe the state of the art of the nascent field of magnetic two-dimensional materials focusing on synthesis, engineering, and theory aspects. Finally, we also discuss challenges and some of the many different promising directions for future work, highlighting unique applications that may extend even to other realms, including sensing and data storage.

2D materials↗
DOE OSTI2020

Pure spin current phenomena

Spintronic phenomena and devices have evolved from exploiting spin-polarized current to pure spin current. A pure spin current can more efficiently deliver spin angular momentum with fewer or no charge carriers, enabling spin–orbit torque switching in ferromagnets. The prospects of antiferromagnetic spintronics, especially electrical switching, remain perplexing and controversial. Here, we describe some recent advances, outstanding issues, challenges, and prospects of pure spin current.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Interface-driven magnetic anisotropy in relaxed La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 heterostructures on MgO

We investigate the structural and magnetic properties of La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 (LSMO) heterostructures grown on (001)-oriented MgO by molecular beam epitaxy. Due to the large film-substrate lattice mismatch, strain relaxation is found to occur within the first 2–3 unit cells (uc) of the film as evidenced by reflection high energy electron diffraction and high-resolution synchrotron x-ray reciprocal space mapping. Furthermore, we find that the presence of the LSCO spacer and capping layers leads to ferromagnetism in ultra-thin LSMO layers with thicknesses of the order of 2 uc with the magnetic easy axis oriented in the film plane. Net magnetic moments of 1.4 and 2.4 μ B /Mn are measured for (2 uc LSCO/2 uc LSMO) and (2 uc LSCO/4 uc LSMO) superlattices, respectively, by superconducting quantum interference device magnetometry. The effective magnetic anisotropy of the relaxed (2 uc LSCO/4 uc LSMO) heterostructure is found to be an order of magnitude higher than bulk LSMO highlighting the critical role of interfacial interactions in tuning magnetic anisotropy at complex oxide interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Negligible spin–charge conversion in Bi films and Bi/Ag(Cu) bilayers

Spin pumping experiments using ferromagnetic metals have reported highly efficient spin–charge conversion in Bi and at the Bi/Ag interface, possibly due to the inverse Rashba–Edelstein effect. However, longitudinal spin Seebeck effect experiments using the yttrium iron garnet ferrimagnetic insulator in Bi films and Bi/Ag bilayers do not show evidence of appreciable spin-to-charge conversion except the large Nernst signal inherent to Bi. These contrasting conclusions highlight the differences between magnetic metals and magnetic insulators as spin current injectors. Only the detected voltages that adhere to the inverse spin Hall effect of j C = (2e/h)θ SH j S x σ are due to spin currents.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Pressure-induced spin crossover in a Fe 78 Si 9 B 13 metallic glass

The pressure effect on structures and properties of a Fe 78 Si 9 B 13 metallic glass was investigated by in situ high-pressure synchrotron Fe Kβ x-ray emission spectroscopy and x-ray diffraction, and electrical resistivity measurements up to ~51 GPa. The study reveals a reversible and continuous pressure-induced high- to low-spin crossover of Fe atoms in an amorphous structure. The changes of the local spin moment can be scaled to match its average atomic distance shrinkage very well during compression. The crossover of electronic spin states in the Fe 78 Si 9 B 13 metallic glass resembles that of typical crystalline Fe-bearing materials but without a sharp atomic volume collapse and an abrupt electrical resistivity jump. Furthermore, these findings could help guide applications of Fe-based metallic glasses as a soft ferromagnetic material at extreme conditions and also improve our understanding of magnetism and coupling of its changes with disordered atomic structures and other properties in metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effects of Sn substitution in SrRuO 3 epitaxial films

Epitaxial SrRu 1–x Sn x O 3 (0 ≤ x ≤ 1) thin films were deposited on SrTiO 3 (001) substrates by sequential two-target synthesis using pulsed laser deposition to achieve stable phases in this family of quaternary perovskites. The SrRu 1–x Sn x O 3 films exhibit a good crystalline quality, a sharp interface between film and substrate, and an atomically smooth surface. A gradual expansion of the c-axis lattice parameter was observed with Sn doping serving as a means to tune chemical pressure and magnetism. With an increase in Sn doping, the resistivity of the film increased, and the ferromagnetism decreased. These results illustrate use of lattice engineering, e.g., tuning of c-axis lattice parameter with chemical doping, to control electronic and magnetic properties of epitaxial thin films for applications in oxide electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A perspective on two-dimensional van der Waals opto-spin-caloritronics

Two-dimensional (2D) van der Waals magnetic semiconductors displaying controllable ferromagnetism at room temperature form atomically sharp interfaces with various substrates. Such heterostructures create platforms for understanding spin-dependent phenomena across interfaces and surfaces for high-performance technological applications. Combining these 2D magnets with light and the spin Seebeck effect (SSE) in-state-of-the-art thermo-opto-spin studies forms a new paradigm in the field of spin-caloritronics that harnesses light as the new heat. In this Perspective, we detail how to exploit recent advances in 2D van der Waals materials to boost the SSE and propose a new strategy for optically controlled SSE in 2D magnetic semiconductor-based heterostructures with the intent to establish the research thrust of “opto-spin-caloritronics.”

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗