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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 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Arrested Phase Separation in Double-Exchange Models: Large-Scale Simulation Enabled by Machine Learning

In this work, we present large-scale dynamical simulations of electronic phase separation in the single-band double-exchange model based on deep-learning neural-network potentials trained from small-size exact diagonalization solutions. We uncover an intriguing correlation-induced freezing behavior as doped holes are segregated from half filled insulating background during equilibration. While the aggregation of holes is stabilized by the formation of ferromagnetic clusters through Hund’s coupling between charge carriers and local magnetic moments, this stabilization also creates confining potentials for holes when antiferromagnetic spin-spin correlation is well developed in the background. The dramatically reduced mobility of the self-trapped holes prematurely disrupts further growth of the ferromagnetic clusters, leading to an arrested phase separation. Implications of our findings for phase separation dynamics in materials that exhibit colossal magnetoresistance effect are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter

Developing a microscopic understanding of spin decoherence is essential to advancing quantum technologies. Electron spin decoherence due to atomic vibrations (phonons) plays a special role as it sets an intrinsic limit to the performance of spin-based quantum devices. Two main sources of phonon-induced spin decoherence—the Elliott-Yafet and Dyakonov-Perel mechanisms—have distinct physical origins and theoretical treatments. Here, we show calculations that unify their modeling and enable accurate predictions of spin relaxation and precession in semiconductors. We compute the phonon-dressed vertex of the spin-spin correlation function with a treatment analogous to the calculation of the anomalous electron magnetic moment in QED. We find that the vertex correction provides a giant renormalization of the electron spin dynamics in solids, greater by many orders of magnitude than the corresponding correction from photons in vacuum. Finally, our Letter demonstrates a general approach for quantitative analysis of spin decoherence in materials, advancing the quest for spin-based quantum technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic Dipole Transition in Ca 48

Here, the magnetic dipole transition strength B(M1) of 48 Ca is dominated by a single resonant state at an excitation energy of 10.23 MeV. Experiments disagree about B(M1) and this impacts our understanding of spin flips in nuclei. We performed ab initio computations based on chiral effective field theory and found that B(M1 : 0 + → 1 + ) lies in the range from 7.0 to 10.2 $µ^2_N$. This is consistent with a (γ, n) experiment but larger than results from (e, e') and (p, p') scattering. Two body currents yield no quenching of the B(M1) strength and continuum effects reduce it by about 10%. For a validation of our approach, we computed magnetic moments in 47,49 Ca and performed benchmark calculations in light nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Discovering Dark Matter with the MUonE Experiment

The MUonE experiment aims to extract the hadronic contribution to the muon anomalous magnetic moment from a precise measurement of the muon-electron differential scattering cross section. We show that MUonE can also discover thermal relic dark matter using only its nominal experimental setup. Our search strategy is sensitive to models of dark matter in which pairs of pseudo-Dirac fermions are produced in muon-nucleus scattering in the target, and the heavier state decays semivisibly to yield dilepton pairs displaced downstream from the interaction point. This approach can probe sub-GeV thermal-relic dark matter whose cosmological abundance is governed by the same model parameters that set the MUonE signal strength. Furthermore, our results show that the downstream electron calorimeter plays a key role in rejecting backgrounds for this search, thereby providing strong motivation for the MUonE to keep this component in the final experimental design. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Enhanced spin polarization of amorphous F e x S i 1 - x thin films revealed by Andreev reflection spectroscopy

Point contact Andreev reflection spectroscopy has been utilized to determine the spin polarization of both amorphous and crystalline $\mathrm{F}{\mathrm{e}}_{x}\mathrm{S}{\mathrm{i}}_{1{-}x}$ ($0.58<x<0.68$) thin films. The amorphous materials exhibited a substantial spin polarization (generally greater than 60%), despite significant changes in magnetization and resistivity. In particular, the polarization value in the $x=0.65$ amorphous alloy is about 70%, significantly higher than most ferromagnets, including numerous Heusler compounds that are theoretically predicted to be half-metallic ferromagnets. The composition dependence of the spin polarization in the amorphous materials is proportional to (but substantially larger than) the DFT-calculated values. The polarization of a crystalline thin film with $x=0.65$, by contrast, is only 49%, similar to that of common magnetic metals. The enhanced spin polarization in the amorphous structure is attributed to the modification of the local environments. Finally, this work demonstrates that the spin polarization, as well as magnetic moment, anomalous Hall effect, and electrical resistivity, can be tuned by introducing structural disorder as an engineering tool.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Geometries of edge and mixed dislocations in bcc Fe from first principles calculations

We use density functional theory (DFT) to compute the core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in body-centered cubic (bcc) Fe. The calculations are performed using flexible boundary conditions (FBC), which effectively allow the dislocations to relax as isolated defects by coupling the DFT core to an infinite harmonic lattice through the lattice Green function (LGF). We use the LGFs of the dislocated geometries in contrast to most previous FBC-based dislocation calculations that use the LGF of the bulk crystal. The dislocation LGFs account for changes in the topology of the crystal in the core as well as local strain throughout the crystal lattice. A simple bulk-like approximation for the force constants in a dislocated geometry leads to dislocation LGFs that optimize the core structures of the $a_0[100](010)$ edge, $a_0[100](011)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations. This approximation fails for the $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ dislocation however, so in this case we derive the LGF from more accurate force constants computed using a Gaussian approximation potential. The standard deviations of the dislocation Nye tensor distributions quantify the widths of the dislocation cores. The relaxed cores are compact, and the local magnetic moments on the Fe atoms closely follow the volumetric strain distributions in the cores. We also compute the core structures of these dislocations using eight different classical interatomic potentials, and quantify symmetry differences between the cores using the Fourier coefficients of their Nye tensor distributions. Most of the core structures computed using the classical potentials agree well with the DFT results. Furthermore the DFT core geometries provide benchmarking for classical potential studies of work-hardening, as well as substitutional and interstitial sites for computing solute-dislocation interactions that serve as inputs for mesoscale models of solute strengthening and solute diffusion near dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Defect energetics of cubic hafnia from quantum Monte Carlo simulations

Cubic hafnia (HfO 2 ) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the electronic properties of oxygen vacancies and nitrogen substitution in cubic HfO 2 using first-principles calculations based on density functional theory (DFT) and many-body diffusion Monte Carlo (DMC) methods. We investigate five different charge defect states of oxygen vacancies, as well as substitutional N defects which can lead to local magnetic moments. Both DMC and DFT calculations shows that an oxygen vacancy induces strong lattice relaxations around the defect. Finally, we compare defect formation energies, charge and spin densities obtained from DMC with results obtained using DFT. While the obtained formation energies from DMC are 0.6–1.5 eV larger than those from GGA+ U , the agreement for the most important defects, neutral and positively charged oxygen vacancies, and nitrogen substitutional defect, under oxygen-poor conditions are in reasonably good agreement. Lastly, our work confirms that nitrogen can act to passivate cubic hafnia for applications in electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Crystal structure and magnetic properties of the layered van der Waals compound VB r 3

Single crystals of the layered, van der Waals compound VBr 3 were synthesized by a vapor transport technique, and characterized by single-crystal x-ray diffraction, temperature- and field-dependent magnetization, and temperature-dependent specific-heat measurements. VBr 3 has a honeycomb-based BiI 3 -type structure with space group $R$-3 (no. 148) at 100 K, analogous to the structure of other honeycomb trihalides. Structural stacking faults were observed as evidenced by the streaking of reflections along $c*$ in the diffraction data. VBr 3 goes through a structural phase transition at 90.4 K and a subsequent antiferromagnetic phase transition at 26.5 K, below which the magnetic moments are primarily aligned along the $c$-axis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Distinguishing erbium dopants in Y 2 O 3 by site symmetry: Ab initio theory of two spin-photon interfaces

Here, we present a first-principles study of the defect formation and electronic structure of erbium (Er)–doped yttria (Y 2 O 3 ). This is an emerging material for spin-photon interfaces in quantum information science due to the narrow-linewidth optical emission from Er dopants at standard telecommunication wavelengths and their potential for quantum memories and transducers. We calculate formation energies of neutral and negatively and positively charged Er dopants and find the charge-neutral configuration to be the most stable, consistent with experiment. Of the two substitutional sites of Er for Y, the C 2 (more relevant for quantum memories) and C 3i (more relevant for quantum transduction), we identify the former as possessing the lowest formation energy. The electronic properties are calculated using the Perdew-Burke-Ernzerhof functional along with the Hubbard U parameter and spin-orbit coupling, which yields a ~ 6 μ B orbital and a ~ 3 μ B spin magnetic moment, and 11 electrons in the Er 4 f shell, confirming the formation of charge-neutral Er 3+ . This standard density functional theory approach underestimates the band gap of the host and lacks a first-principles justification for U . To overcome these issues we performed screened hybrid functional calculations, including a negative U for the 4 f orbitals, with mixing (α) and screening (w) parameters. These produced robust electronic features with slight modifications in the band gap and the 4 f splittings depending on the choice of tuning parameters. We also computed the many-particle electronic excitation energies and compared them with experimental values from photoluminescence.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generation and control of nonlocal chiral currents in graphene superlattices by orbital Hall effect

Graphene-based superlattices offer a unique materials playground to exploit and control a higher number of electronic degrees of freedom, such as charge, spin, or valley for disruptive technologies. Recently, orbital effects, emerging in multivalley band structures lacking inversion symmetry, have been discussed as possible mechanisms for developing . Here, we report nonlocal transport measurements in small gap hBN/graphene/hBN moiré superlattices which reveal very strong magnetic field-induced chiral response which is stable up to sizable temperatures. The measured sign dependence of the nonlocal signal with respect to the magnetic field orientation clearly indicates the manifestation of emerging orbital magnetic moments. The interpretation of experimental data is well supported by numerical simulations, and the reported phenomenon stands as a formidable way of manipulation of the transverse flow of orbital information that could enable the design of orbitronic devices. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First-principles electron-phonon interactions and polarons in the parent cuprate La 2 CuO 4

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ( e -ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here, we study e -ph interactions and polarons in a prototypical parent (undoped) cuprate, La 2 CuO 4 (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with the band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e -ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e -ph coupling to hole states. These modes consist of bond stretching and bond bending in the Cu-O plane as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e -ph coupling, exhibit broad quasiparticle peaks with a small spectral weight ( Z ≈ 0.25 ) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e -ph coupling distribution function not explained by existing models. These results show that the universal strong e -ph coupling found experimentally in doped lanthanum cuprates is also present in the parent compound, and elucidate its microscopic origin. Published by the American Physical Society 2025

Chang, Benjamin K. (ORCID:0000000313049324)↗
DOE OSTI2024

Charge Conservation beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids

Nonlinear electromagnetic response functions have reemerged as a crucial tool for studying quantum materials, due to recently appreciated connections between optical response functions, quantum geometry, and band topology. Most attention has been paid to responses to spatially uniform electric fields, relevant to low-energy optical experiments in conventional solid state materials. However, magnetic and magnetoelectric phenomena are naturally connected by responses to spatially varying electric fields due to Maxwell’s equations. Furthermore, in the emerging field of moiré materials, characteristic lattice scales are much longer, allowing spatial variation of optical electric fields to potentially have a measurable effect in experiments. In order to address these issues, we develop a formalism for computing linear and nonlinear responses to spatially inhomogeneous electromagnetic fields. Starting with the continuity equation, we derive an expression for the second-quantized current operator that is manifestly conserved and model independent. Crucially, our formalism makes no assumptions on the form of the microscopic Hamiltonian and so is applicable to model Hamiltonians derived from tight-binding or calculations. We then develop a diagrammatic Kubo formalism for computing the wave vector dependence of linear and nonlinear conductivities, using Ward identities to fix the value of the diamagnetic current order by order in the vector potential. We apply our formula to compute the magnitude of the Kerr effect at oblique incidence for a model of a moiré-Chern insulator and demonstrate the experimental relevance of spatially inhomogeneous fields in these systems. We further show how our formalism allows us to compute the (orbital) magnetic multipole moments and magnetic susceptibilities in insulators. Turning to nonlinear response, we use our formalism to compute the second-order transverse response to spatially varying transverse electric fields in our moiré-Chern insulator model, with an eye toward the next generation of experiments in these systems. Published by the American Physical Society 2024

Physics↗
DOE OSTI2019

Exotic Magnetic Field-Induced Spin-Superstructures in a Mixed Honeycomb-Triangular Lattice System

The temperature–magnetic field phase diagram of the mixed honeycomb-triangular lattice system K 2 Mn 3 (VO 4 ) 2 CO 3 is investigated by means of magnetization, heat-capacity, and neutron-scattering measurements. The results indicate that triangular and honeycomb magnetic layers undergo sequential magnetic orderings and act as nearly independent magnetic sublattices. The honeycomb sublattice orders at about 85 K in a Neél-type antiferromagnetic structure, while the triangular sublattice displays two consecutive ordered states at much lower temperatures, 3 and 2.2 K. The ground state of the triangular sublattice consists of a planar “Y” magnetic structure that emerges from an intermediate collinear “ up-up-down ” state. Applied magnetic fields parallel or perpendicular to the c axis induce exotic ordered phases characterized by various spin-stacking sequences of triangular layers that yield bilayer, three-layer, or four-layer magnetic superstructures. The observed superstructures cannot be explained in the framework of quasiclassical theory based only on nearest-neighbor interlayer coupling and point towards the presence of effective second-nearest-neighbor interactions mediated by fluctuations of the magnetic moments in the honeycomb sublattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Errors in reconstruction of dichroic X-ray orientation tomography due to polarization rotation of the incident beam

Dichroic X-ray tomography is a technique in which the crystal orientation or magnetization of a sample is resolved in three dimensions. The best-known uses of this technique are for observation of magnetic moments via circular dichroism, using left- and right-handed circularly polarized X-ray beams. Another variant uses linear dichroism to resolve the crystal orientation. In both these techniques, it is assumed that the absorption of X-rays along a path inside a material can be computed as a line integral of a local absorption coefficient along the ray path. For linear dichroism, this assumption is inaccurate because the polarization of the beam changes along the propagation direction when the optic axis of the material is not aligned along the polarization. In this work, a finite-element Maxwell solver is used to simulate tomography and reconstructions. The propagation effect can lead to significant errors in the reconstructed orientations. These errors may be mitigated by taking data at additional angles or by operating at energies at which the dichroism is weak. An iterative approach is proposed which may allow accurate reconstruction with fewer data than would otherwise be required.

X-ray linear dichroism↗
DOE OSTI2016

Remote temperature distribution sensing using permanent magnets

Remote temperature sensing is essential for applications in enclosed vessels where feedthroughs or optical access points are not possible. A unique sensing method for measuring the temperature of multiple closely-spaced points is proposed using permanent magnets and several three-axis magnetic field sensors. The magnetic field theory for multiple magnets is discussed and a solution technique is presented. Experimental calibration procedures, solution inversion considerations and methods for optimizing the magnet orientations are described in order to obtain low-noise temperature estimates. The experimental setup and the properties of permanent magnets are shown. Finally, experiments were conducted to determine the temperature of nine magnets in different configurations over a temperature range of 5 to 60 degrees Celsius and for a sensor-to-magnet distance of up to 35 mm. Furthermore, to show the possible applications of this sensing system for measuring temperatures through metal walls, additional experiments were conducted inside an opaque 304 stainless steel cylinder.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Substrate damage and incorporation of sapphire into barium hexaferrite films deposited by aerosol deposition

Barium Hexaferrite (BaM) grown on sapphire substrate by aerosol deposition is investigated in a subtractive wedge series to determine the extent of energetic substrate damage and indentation. Energy dispersive x-ray spectroscopy (EDS) mapping reveals Al 2 O 3 particulates ejected from the substrate surface during growth. The concentration of particles is higher at the substrate-film interface but persists throughout the 6 mu m thick film. An estimate of the indentation depth (similar to 600 nm) was agreed upon using two EDS techniques (line scan analysis and substrate surface reconstruction by areal integration). X-ray diffraction patterns show peak polycrystalline Al 2 O 3 intensity in 1.5 mu m thick wedges and a decrease at higher thicknesses, confirming that Al 2 O 3 particulate density decreases further from the substrate. Here, magnetic characterization showed decreased magnetic moment compared to bulk and thickness dependence consistent with the fractional increase of Al 2 O 3 content in the films. X-ray absorption at the Fe L 3 edge suggests a reduction of material close to the surface, but this reduction appears secondary in magnitude to the effect of damage from deposition.

36 MATERIALS SCIENCE↗