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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Exotic physical properties in metallic perovskite LaRuO 3 : Strong evidence for Hund metal

The Hund's coupling rule is of fundamental importance in atomic physics. It also plays a key role in the determination of physical properties in strongly correlated electron systems where the Fermi energy lies in multiple bands. Here we report a thorough investigation of a rarely studied 4d perovskite oxide LaRuO 3 by a suite of measurements including transport, magnetization, specific heat, thermoelectric power, thermal conductivity, and neutron and x-ray diffraction. Our results are consistent with theoretical predictions, which makes LaRuO 3 an exemplary Hund metal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Switching between Magnetic Bloch and Néel Domain Walls with Anisotropy Modulations

It has been shown previously that the presence of a Dzyaloshinskii-Moriya interaction in perpendicularly magnetized thin films stabilizes N\'eel type domain walls. We demonstrate, using micromagnetic simulations and analytical modeling, that the presence of a uniaxial in-plane magnetic anisotropy can also lead to the formation of N\'eel walls in the absence of a Dzyaloshinskii-Moriya interaction. It is possible to abruptly switch between Bloch and N\'eel walls via a small modulation of both the in-plane, but also the perpendicular magnetic anisotropy. This opens up a route towards electric field control of the domain wall type with small applied voltages through electric field controlled anisotropies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Gd SEQ scattering 5K

Magnon scattering for elemental gadolinium, measured on the SEQUOIA spectrometer at ORNL, at T=5 K.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Anisotropic magnetoresistance and nontrivial spin Hall magnetoresistance in Pt / α – F e 2 O 3 bilayers

Magnetic proximity effect has only been conclusively observed in ferromagnet-based systems. We report the observation of anomalous Hall effect and angular-dependent anisotropic magnetoresistance in Pt on antiferromagnetic Pt / α – F e 2 O 3 (0001) epitaxial films at 10 K, which provide evidence for the magnetic proximity effect. The Neel order of Pt / α – F e 2 O 3 and the induced magnetization in Pt show a unique angular-dependent magnetoresistance compared with all other ferromagnetic and antiferromagnetic systems. In conclusion, a macrospin response model is established and can explain the antiferromagnetic spin configuration and all main magnetoresistance features in the Pt / α – F e 2 O 3 bilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spin dynamics of the generalized quantum spin compass chain

Here we calculate the dynamical spin structure factor of the generalized spin-1/2 compass spin chain using the density matrix renormalization group. The model, also known as the twisted Kitaev spin chain, was recently proposed to be relevant for the description of the spin chain compound CoNb 2 O 6 . It features bond-dependent interactions and interpolates between an Ising chain and a one-dimensional variant of Kitaev's honeycomb spin model. The structure factor, in turn, is found to interpolate from gapped and nondispersive in the Ising limit to gapless with nontrivial continua in the Kitaev limit. In particular, the component of the structure factor perpendicular to the Ising directions changes abruptly at the Kitaev point into a dispersionless continuum due to the emergence of an extensive ground-state degeneracy. We show this continuum is consistent with analytical Jordan-Wigner results. We also discuss implications for future inelastic scattering experiments and applications to materials, particularly CoNb 2 O 6 .

1-dimensional spin chains↗
DOE OSTI2019

Robust block magnetism in the spin ladder compound BaFe 2 Se 3 under hydrostatic pressure

The majority of the iron-based superconductors (FeSCs) exhibit a two-dimensional square lattice structure. Recent reports of pressure-induced superconductivity in the spin-ladder system, BaFe 2 X 3 (X=S, Se), introduce a quasi-one-dimensional prototype and an insulating parent compound to the FeSCs. In this work, we report x-ray, neutron diffraction, and muon spin relaxation experiments on BaFe 2 Se 3 under hydrostatic pressure to investigate its magnetic and structural properties across the pressure-temperature phase diagram. A structural phase transition was found at a pressure of 3.7(3) GPa. Neutron diffraction measurements at 6.8(3) GPa and 120 K show that the block magnetism persists even at these high pressures. A steady increase and then fast drop of the magnetic transition temperature T N and greatly reduced moment above the pressure P s indicate potentially rich and competing phases close to the superconducting phase in this ladder system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Exact solution of the frustrated Potts model with next-nearest-neighbor interactions in one dimension via AI bootstrapping

The one-dimensional (1D) 𝐽 1 −𝐽 2 𝑞-state Potts model is solved exactly for arbitrary 𝑞 by analytically block-diagonalizing the original 𝑞 2 ×𝑞 2 transfer matrix into a simple 2 × 2 maximally symmetric subspace, based on using OpenAI's reasoning model o3-mini-high to exactly solve the 𝑞 = 3 case. Furthermore, by matching relevant subspaces, we map the Potts model onto a simpler effective 1D 𝑞-state Potts model, where 𝐽 2 acts as the nearest-neighbor interaction and 𝐽 1 as an effective magnetic field, nontrivially generalizing a 56-year-old theorem previously limited to the simplest case (𝑞 = 2, the Ising model). Our exact results provide insights to phenomena such as atomic or electronic order stacking in layered materials and the emergence of dome-shaped phases in complex phase diagrams. In conclusion, this work is anticipated to fuel both research in 1D frustrated magnets for recently discovered finite-temperature application potentials and the fast moving topic area of AI in science.

1-dimensional spin chains↗
DOE OSTI2020

Interfacial Rashba-Effect-Induced Anisotropy in Nonmagnetic-Material–Ferrimagnetic-Insulator Bilayers

Interfacial magnetic anisotropy in magnetic insulators has been largely unexplored. Recently, interface-induced skyrmions and electrical control of magnetization have been discovered in insulator-based heterostructures, which demand a thorough understanding of interfacial interactions in these materials. We observe a substantial, tunable interfacial magnetic anisotropy between Tm 3 Fe 5 O 12 epitaxial thin films and fifteen nonmagnetic materials spanning a significant portion of the periodic table, which we attribute to Rashba spin-orbit coupling. Our results show a clear distinction between nonmagnetic capping layers from the d-block and the p-block. Finally, this work offers a new path for controlling magnetic phases in magnetic insulators for low-loss spintronic applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

From weak antilocalization to Kondo scattering in a magnetic complex oxide interface

Quantum corrections to electrical resistance can serve as sensitive probes of the magnetic landscape of a material. For example, interference between time-reversed electron paths gives rise to weak localization effects, which can provide information about the coupling between spins and orbital motion, while the Kondo effect is sensitive to the presence of spin impurities. In this work, we use low-temperature magnetotransport measurements to reveal a gradual transition from weak antilocalization (WAL) to Kondo scattering in the quasi-two-dimensional electron gas formed at the interface between SrTiO 3 and the Mott insulator NdTiO 3 . This transition occurs as the thickness of the NdTiO 3 layer is increased. Analysis of the Kondo scattering and WAL points to the presence of atomic-scale magnetic impurities coexisting with nanoscale magnetic regions that affect transport via a strong magnetic exchange interaction. This leads to distinct magnetoresistance behaviors that can serve as a sensitive probe of magnetic properties in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

J eff = $\frac{3}{2}$ metallic phase and unconventional superconductivity in GaTa 4 Se 8

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations and resonant inelastic x-ray scattering (RIXS) experiments, we investigate the high-pressure phases of the spin-orbit-coupled Jeff = 3/2 insulator GaTa 4 Se 8 . Its metallic phase, derived from the Mott state by applying pressure, is found to carry J eff = 3/2 moments. The characteristic excitation peak in the RIXS spectrum maintains its destructive quantum interference of J eff at the Ta L2-edge up to 10.4 GPa. Our exact diagonalization based DFT+DMFT calculations including spin-orbit coupling also reveal that the J eff = 3/2 character can be clearly identified under high pressure. These results establish the intriguing nature of the correlated metallic magnetic phase, which represents the first confirmed example of J eff =3/2 moments residing in a metal. They also indicate that the pressure-induced superconductivity is likely unconventional and influenced by these J eff = 3/2 moments. Based on a self-energy analysis, we furthermore propose the possibility of doping-induced superconductivity related to a spin-freezing crossover.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Universal Electronic‐Structure Relationship Governing Intrinsic Magnetic Properties in Permanent Magnets

An electronic-structure-centered perspective is presented on permanent-magnet (PM) design, highlighting two key levers, that is, saturation magnetization (M s ), governed by 3d-band filling and exchange physics, and magnetocrystalline anisotropy energy (MAE), arising from spin-orbit coupling (SOC) on anisotropic orbital populations. Reviewing current practices, including DFT-based MAE/J ij extraction, atomistic-spin and micromagnetic modeling, and high-throughput machine learning (ML) pipelines, three bottlenecks limiting predictive discovery is identified that is i) electronic-structure accuracy for small MAE (sensitive to functional choice, Hubbard U, and many-body effects), ii) finite-temperature and kinetic realism (phonon/magnon renormalization, ordering kinetics), and iii) descriptor and multiscale decoupling (lack of SOC-weighted and orbital-resolved fingerprints). Deep dives into the electronic-structure of Nd─Fe─B and Fe─N show how these fingerprints govern magnetic performance, motivating DFT- and quantum-mechanics-based descriptors for discovery. Unbiased, structure-driven exploration, coupled with high-throughput simulations, ML, generative AI, and reasoning models, accelerates candidate identification and propagates insights across scales. Addressing supply-chain risks, on future needs of designing “critical-element-free” magnets with tailored microstructure and high energy products is emphasized. By integrating electronic fingerprints, AI reasoning, and multiscale modeling, a practical roadmap is provided for rare-earth-lean or rare-earth free, high-performance, sustainable PMs.

Singh, Prashant [Ames Laboratory, and Iowa State U↗
DOE OSTI2021

Magnetization Process of Atacamite: A Case of Weakly Coupled S = 1/2 Sawtooth Chains

We present a combined experimental and theoretical study of the mineral atacamite Cu 2 Cl(OH) 3 . Density-functional theory yields a Hamiltonian describing anisotropic sawtooth chains with weak 3D connections. Experimentally, we fully characterize the antiferromagnetically ordered state. Here, magnetic order shows a complex evolution with the magnetic field, while, starting at 31.5 T, we observe a plateaulike magnetization at about M sat /2. Based on complementary theoretical approaches, we show that the latter is unrelated to the known magnetization plateau of a sawtooth chain. Instead, we provide evidence that the magnetization process in atacamite is a field-driven canting of a 3D network of weakly coupled sawtooth chains that form giant moments.

1-dimensional spin chains↗
DOE OSTI2020

Emergent spin-1 Haldane gap and ferroelectricity in a frustrated spin- 1 2 ladder

We report experimental and theoretical evidence that Rb 2 Cu 2 Mo 3 O 12 has a nonmagnetic tetramer ground state of a two-leg ladder comprising antiferromagnetically coupled frustrated spin-12 chains and exhibits a Haldane spin gap of emergent spin-1 pairs. Three spin excitations split from the spin-1 triplet by a Dzyaloshinskii-Moriya interaction are identified in inelastic neutron-scattering and electron spin resonance spectra. A tiny magnetic field generates ferroelectricity without closing the spin gap, indicating a unique class of ferroelectricity induced by a vector spin chirality order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin‐flip DFT and Heisenberg effective Hamiltonians

Abstract Low‐energy spectra of single‐molecule magnets (SMMs) are often described by Heisenberg Hamiltonians. Within this formalism, exchange interactions between magnetic centers determine the ground‐state multiplicity and energy separation between the ground and excited states. In this contribution, we extract exchange coupling constants ( J ) for a set of iron (III) binuclear and tetranuclear complexes from all‐electron calculations using non‐collinear spin‐flip time‐dependent density functional theory (NC‐SF‐TDDFT). For 12 binuclear complexes with J ‐values ranging from −6 to −132 cm −1 , our benchmark calculations using the short‐range hybrid ω PBEh functional and 6‐31G(d,p) basis set agree well with the experimentally derived values (mean absolute error of 4.7 cm −1 ). For the tetranuclear SMMs, the computed J constants are within 6 cm −1 from the experimentally derived values. We explore the range of applicability of the Heisenberg model by analyzing bonding patterns in these Fe(III) complexes using natural orbitals (NO), their occupations, and the number of effectively unpaired electrons. The results illustrate the efficiency of the spin‐flip protocol for computing the exchange couplings and the utility of the NO analysis in assessing the validity of effective spin Hamiltonians.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Cluster Frustration in the Breathing Pyrochlore Magnet LiGaCr 4 S 8

We present a comprehensive neutron scattering study of the breathing pyrochlore magnet LiGaCr 4 S 8 . We observe an unconventional magnetic excitation spectrum with a separation of high and low-energy spin dynamics in the correlated paramagnetic regime above a spin-freezing transition at 12(2) K. By fitting to magnetic diffuse-scattering data, we parameterize the spin Hamiltonian. We find that interactions are ferromagnetic within the large and small tetrahedra of the breathing pyrochlore lattice, but antiferromagnetic further-neighbor interactions are also essential to explain our data, in qualitative agreement with density-functional theory predictions [Ghosh et al., npj Quantum Mater. 4, 63 (2019)]. We explain the origin of geometrical frustration in LiGaCr 4 S 8 in terms of net antiferromagnetic coupling between emergent tetrahedral spin clusters that occupy a face-centered lattice. Furthermore, our results provide insight into the emergence of frustration in the presence of strong further-neighbor couplings, and a blueprint for the determination of magnetic interactions in classical spin liquids.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Hidden singularities in spontaneously polarized molecular solids

Films of dipolar molecules formed by physical vapor deposition are, in general, spontaneously polarized, with implications ranging from electron transfer in molecular optoelectronic devices to the properties of astrochemical ices in the interstellar medium. Polarization arises from dipole orientation, which should intuitively decrease with increasing deposition temperature, T. However, it is experimentally found that minimum or maximum values in polarization vs T may be observed for cis-methyl formate, 1-propanol, and ammonia. A continuous analytic form of polarization vs T is developed, which has the property that it is not differentiable at all T. The minima and maxima in polarization vs T are marked by singularities in the differential of this analytic form. In conclusion, this exotic behavior is presently unique to films of dipolar species and has not been reported, for example, in the related magnetic phases of spin glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗