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DOE OSTI2023

First principles study of the electronic structure of the Ni 2 MnIn / InAs and Ti 2 MnIn / InSb interfaces

We present a first principles study of the electronic and magnetic properties of epitaxial interfaces between the Heusler compounds, Ti 2 MnIn and Ni 2 MnIn, and the III-V semiconductors, InSb and InAs, respectively. We use density functional theory (DFT) with a machine-learned Hubbard U correction determined by Bayesian optimization. Here, we evaluate these interfaces for prospective applications in Majorana-based quantum computing and spintronics. In both interfaces, states from the Heusler penetrate into the gap of the semiconductor, decaying within a few atomic layers. The magnetic interactions at the interface are weak and local in space and energy. Magnetic moments of less than 0.1 µB are induced in the two atomic layers closest to the interface. The induced spin polarization around the Fermi level of the semiconductor decays within a few atomic layers. The decisive factor for the induced spin polarization around the Fermi level of the semiconductor is the spin polarization around the Fermi level in the Heusler, rather than the overall magnetic moment. As a result, the ferrimagnetic narrow-gap semiconductor Ti 2 MnIn induces a more significant spin polarization in the InSb than the ferromagnetic metal Ni 2 MnIn induces in the InAs. This is explained by the position of the transition metal d states in the Heusler with respect to the Fermi level. Based on our results, these interfaces are unlikely to be useful for Majorana devices but could be of interest for spintronics.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Missing magnetism in Sr 4 Ru 3 O 10 : Indication for Antisymmetric Exchange Interaction

Metamagnetism occuring inside a ferromagnetic phase is peculiar. Therefore, Sr 4 Ru 3 O 10 , a T C = 105 K ferromagnet, has attracted much attention in recent years, because it develops a pronounced metamagnetic anomaly below T C for magnetic fields applied in the crystallographic ab-plane. The metamagnetic transition moves to higher fields for lower temperatures and splits into a double anomaly at critical fields H c1 = 2.3 T and H c2 = 2.8 T, respectively. Here, we report a detailed study of the different components of the magnetization vector as a function of temperature, applied magnetic field, and varying angle in Sr 4 Ru 3 O 10 . We discover for the first time a reduction of the magnetic moment in the plane of rotation at the metamagnetic transition. The anomaly shifts to higher fields by rotating the field from H ⊥ c to H || c. We compare our experimental findings with numerical simulations based on spin reorientation models taking into account magnetocrystalline anisotropy, Zeeman effect and antisymmetric exchange interactions. While Magnetocrystalline anisotropy combined with a Zeeman term are sufficient to explain a metamagnetic transition in Sr 4 Ru 3 O 10 , a Dzyaloshinskii-Moriya term is crucial to account for the reduction of the magnetic moment as observed in the experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Stability, Magnetism and Hardness of Iron Carbides from First-Principles Calculations

The stability, electronic structure, magnetism and hardness of iron carbides in eight different space groups were investigated by the first-principles calculations. The electron-ion interactions were modelled using the Vanderbilt ultra-soft pseudopotentials (USPP) and norm-conserving pseudopotentials (NCPP). Generalized gradient approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) formulation was used to describe the exchange-correlation energy. The calculated lattice parameters for USPP were in good agreement with experimental results. The formation enthalpy, cohesive energy and elastic constants revealed that with the exception of hex-Fe{sub 2}C, all Fe-C compounds were both thermodynamically and mechanically stable. Meanwhile, the iron carbides’ bulk and shear moduli were also calculated and compared. Furthermore, magnetic properties were studied and it was found that the average magnetic moment of Fe{sub 23}C{sub 6} (2.123 μ{sub B}) was the largest among these compounds, with a value close to that of pure α-Fe (2.24 μ{sub B}μ. As expected, hex-Fe{sub 2}C is a paramagnetic metal based on the obtained densities of states and partial densities of states. Furthermore, the magnetic behaviour of iron carbides with polymorphic transformation was almost identical. Finally, several semi-empirical methods were used for estimating the hardness of the iron carbides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Reduction of Coherent Betatron Oscillations Using RF Electric Fields in the Fermilab Muon g-2 Experiment

The Fermilab Muon g-2 experiment aims to measure the muon anomalous magnetic moment with a 140 parts-per-billion precision to investigate the greater than 3 standard deviation difference between the Standard Model prediction and the previous measurement by the BNL Muon g-2 experiment. The coherent betatron oscillation (CBO) beam effects must be corrected for in the decay-positron time spectra fits used in high precision muon storage ring based anomalous magnetic moment measurements. This MC simulation study indicates that the application of radio frequency (RF) electric fields to the muon storage ring beam can reduce the CBO amplitude by up to a factor of 10, as well to increase the symmetry of the beam phase space. This is achieved by correcting the mismatched oscillation phases between the high and low momentum muon populations by modulating the muon beam betatron oscillation frequencies with off-resonance RF fields.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Explaining (g-2) μ with multi-TeV sleptons

We present a supersymmetric extension of the Standard Model in which the new physics contributions to the anomalous magnetic moment of the muon can be more than an order of magnitude larger than in the minimal supersymmetric Standard Model. The extended electroweak symmetry breaking sector of the model can consistently accommodate Higgs bosons and Higgsinos with O (1) couplings to muons. We find that sleptons with masses in the multi-TeV range can comfortably explain the recently confirmed discrepancy in the anomalous magnetic moment of the muon. We discuss additional phenomenological aspects of the model, including its effects on tau flavor changing decays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Calculation of collisionless pitch-angle scattering of runaway electrons with synchrotron radiation via high-order guiding-centre equation

Recently, the collisionless pitch-angle scattering for relativistic runaway electrons (REs) in toroidal geometries such as tokamaks was discovered through a full orbit simulation approach (Liu et al., Nucl. Fusion, vol. 56, 2016, p. 064002), and it was then theoretically investigated that a new expression for the magnetic moment, including the second-order corrections, could essentially reproduce the so-called collisionless pitch-angle scattering process (Liu et al., Nucl. Fusion, vol. 58, 2018, p. 106018). In this paper, with synchrotron radiation, extensive numerical verification of the validity of the high-order guiding-centre theory is given for simulations involving REs by incorporating such an expression for the magnetic moment into our particle tracing code. A high-order guiding-centre simulation approach with synchrotron radiation (HGSA) is applied. Synchrotron radiation plays an essential role in the life cycle of REs. The energy of REs first increases and then becomes saturated until the electric field acceleration is balanced by the radiation dissipation. Unfortunately, the process cannot be simulated accurately with the standard guiding-centre model, i.e. the first-order guiding-centre model. Remarkably, it is found that the HGSA can effectively produce the fundamental process of REs. Since the time scale of the energy saturation of REs is close to seconds, the computational cost becomes significant. In order to save costs, it is necessary to estimate the time of energy saturation. An analytical estimate is derived for the time it takes for synchrotron drag to balance an accelerating electric field and the provided formula has been numerically verified. Finally, test calculations reveal that HGSA is favourable for exploiting the dynamics of REs in tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Transition to the Haldane phase driven by electron-electron correlations

One of the most famous quantum systems with topological properties, the spin S = 1 antiferromagnetic Heisenberg chain, is well-known to display exotic S = 1/2 edge states. However, this spin model has not been analyzed from the more general perspective of strongly correlated systems varying the electron electron interaction strength. Here, we report the investigation of the emergence of the Haldane edge in a system of interacting electrons – the two orbital Hubbard model—with increasing repulsion strength U and Hund interaction J H . We show that interactions not only form the magnetic moments but also form a topologically nontrivial fermionic many-body ground-state with zero-energy edge states. Specifically, upon increasing the strength of the Hubbard repulsion and Hund exchange, we identify a sharp transition point separating topologically trivial and nontrivial ground-states. Surprisingly, such a behaviour appears already at rather small values of the interaction, in a regime where the magnetic moments are barely developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3

The first magnetic 2D material discovered, monolayer (ML) CrI3, is particularly fascinating due to its ground state ferromagnetism. However, because ML materials are difficult to probe experimentally, much remains unresolved about ML CrI3’s structural, electronic, and magnetic properties. Here, we leverage Density Functional Theory (DFT) and high-accuracy Diffusion Monte Carlo (DMC) simulations to predict lattice parameters, magnetic moments, and spin–phonon and spin–lattice coupling of ML CrI3. We exploit a recently developed surrogate Hessian DMC line search technique to determine CrI3’s ML geometry with DMC accuracy, yielding lattice parameters in good agreement with recently published STM measurements—an accomplishment given the ~10% variability in previous DFT-derived estimates depending upon the functional. Strikingly, we find that previous DFT predictions of ML CrI3’s magnetic spin moments are correct on average across a unit cell but miss critical local spatial fluctuations in the spin density revealed by more accurate DMC. DMC predicts that magnetic moments in ML CrI3 are 3.62 μB per chromium and -0.145 μB per iodine, both larger than previous DFT predictions. The large disparate moments together with the large spin–orbit coupling of CrI3’s I-p orbital suggest a ligand superexchange-dominated magnetic anisotropy in ML CrI3, corroborating recent observations of magnons in its 2D limit. We also find that ML CrI3 exhibits a substantial spin–phonon coupling of ~3.32 cm-1. Our work, thus, establishes many of ML CrI3’s key properties, while also continuing to demonstrate the pivotal role that DMC can assume in the study of magnetic and other 2D materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Magnetic properties of the 6H perovskite Ba{sub 3}Fe{sub 2}TeO{sub 9}

A polycrystalline sample of Ba{sub 3}Fe{sub 2}TeO{sub 9} having the 6H perovskite structure has been prepared in a solid-state reaction and studied by a combination of electron microscopy, Mössbauer spectroscopy, magnetometry, X-ray diffraction and neutron diffraction. Partial ordering of Fe{sup 3+} and Te{sup 6+} cations occurs over the six-coordinate sites; the corner-sharing octahedra are predominantly occupied by the former and the face-sharing octahedra by a 1:1 mixture of the two. On cooling through the temperature range 18 < T/K < 295 an increasing number of spins join an antiferromagnetic backbone running through the structure while the remainder show complex relaxation effects. At 3 K an antiferromagnetic phase and a spin glass coexist. - Graphical abstract: On cooling an increasing number of spins join an antiferromagnetic backbone running through the structure while the remainder show complex relaxation effects. Display Omitted - Highlights: • Rapid spin relaxation occurs over a wide temperature range below the Néel temperature. • Magnetic moments on two cation sublattices develop at significantly different rates. • Centrosymmetric structure is confirmed by electron microscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Synthesis and Characterization of Nickel-Substituted Cobalt Ferrite Nanoparticles Using Sol–Gel Auto-combustion Method

In the present work, Co{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} (x = 0.02, 0.04, and 0.06 M) is prepared by sol–gel auto-combustion method and its structural, functional, magnetic, and morphological characteristics are analyzed. The peaks corresponding to the plane observed from XRD matches with JCPDS data of CoFe{sub 2}O{sub 4} (22-1086) and NiFe{sub 2}O{sub 4} (10-0325). It is noted that the average crystallite size decreases from 31 to 27 nm when the nickel concentration increases from 0.02 to 0.06 M, indicative of the incorporation of Ni{sup 2+} ion in the cobalt ferrite lattice. FTIR analysis shows the presence of M↔O vibration at the tetrahedral and octahedral sites. Micro - Raman spectroscopy shows the stretching vibrations at 486.87 cm{sup − 1} (E{sub g}) and 696.96 cm{sup − 1} (A{sub 1g}), which are the characteristic vibrations of spinel ferrites. Magnetic studies show the variation in saturation magnetization (M{sub S} = 20.25, 9.41, 18.5 emu/g.) and coercivity (H{sub C} = 746.06, 953.03, 885.59 Oe) when the concentration of Ni{sup 2+} ion increases from 0.02 to 0.06 M. The prepared nanoparticles show a ferromagnetic nature which is attributed to the creation of an antiparallel spin and the magnetic moment created by the cation at tetrahedral and octahedral sites. The surface morphology of samples is imaged by a field emission scanning electron microscope.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Self-assembly in the systems of magnetic anisotropic nanoparticles

This paper presents the complex investigation of the system of magnetic anisotropic nanoparticles using computer simulations in a wide range of the system’s parameters. The cluster analysis was made, various average characteristics of the formed clusters were calculated and the initial magnetic susceptibility and the radial distribution function were computed. It was shown that via changing the nanoparticles characteristics (their shape and the values of the magnetic moments) it’s possible to change macroscopic response of the system, that implements the idea of tuning and design new materials with controllable properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Structural Confinement Assisted a Robust Superparamagnetic State in MgNi{sub 2}O{sub 3} and MgNi{sub 1.5}Co{sub 0.5}O{sub 3} Nanoparticles at Room Temperature

In this study, ideal spherical-shaped cubic metal oxide nanoparticles of < 30 nm in size were prepared by a citric acid sol-gel combustion method. The detailed structural analysis and microscopic techniques clearly support the existing grade of structural confinement effect in MgNi{sub 2}O{sub 3} and MgNi{sub 1.5}Co{sub 0.5}O{sub 3}. Temperature-dependent magnetisation studies at various applied fields revealed a moderate change of T{sub B} near room temperature by distinct particle size. Magnetic crystalline anisotropy and energy barrier density theoretical model results suggested the importance of innermost magnetic particle stability-aided spin orientation with a fascinating magnetic moment in superparamagnetic region exerted by Ni and Co remarkably postured as a significant part of these nanoparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Electrical and Magnetic Properties of Pb and In Nanofilaments in Asbestos near the Superconducting Transition

Bulk nanocomposites based on superconducting metals Pb and In embedded into matrices of natural chrysotile asbestos with the nanotube internal diameter d ~ 6 nm have been fabricated and studied. The low-temperature electrical and magnetic properties of the nanocomposites demonstrate the superconducting transition with the transition critical temperature T{sub c} ≈ (7.18 ± 0.02) K for the Pb–asbestos nanocomposite (this temperature is close to T{sub c} {sub bulk} = 7.196 K for bulk Pb). The electrical measurements show that In nanofilaments in asbestos have T{sub c} ~ 3.5–3.6 K that is higher than T{sub c} {sub bulk} = 3.41 K for bulk In. It is shown that the temperature smearing of the superconducting transition in the temperature dependences of the resistance R(T) ΔT ≈ 0.06 K for the Pb–asbestos and ΔT ≈ 1.8 K for the In–asbestos are adequately described by the fluctuation Aslamazov–Larkin and Langer–Ambegaokar theories. The resistive measurements show that the critical magnetic fields of the nanofilaments extrapolated to T = 0 K are H{sub c}(0) ~ 47 kOe for Pb in asbestos and H{sub c}(0) ~ 1.5 kOe for In in asbestos; these values are significantly higher than the values for the bulk materials (HH{sub c}{sup bulk} = 803 Oe for Pb and H{sub c}{sup bulk} = 285 Oe for In). The results of the electrical measurements for Pb‒asbestos and In–asbestos agree with the data for the magnetic-field dependences of the magnetic moment in these nanocomposites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Studying nuclear medium modification using the Gerasimov-Drell-Hearn sum rule

The Gerasimov–Drell–Hearn sum rule is a generic relation that has been used to make significant contributions to research in hadronic physics. It connects the spin-dependent cross-section for photoproduction off a particle to the squared ratio of the particle’s anomalous magnetic moment and its mass, (κ/M)2. Thus, for a nucleon embedded in a nucleus, the sum rule relates the cross-section to κ/M averaged quadratically over the nucleons comprising the nucleus. This quadratic averaging can be used to constrain the mechanism responsible for the medium modification of the nucleon. We also point out that the global properties of the embedded nucleon like its axial charge, mass or magnetic moment are observables measurable through sum rules.

Deur, A. [Thomas Jefferson National Accelerator Fa↗

DOE OSTI2018

The Geometrical Structures and Magnetic Properties of Charged Aluminum-Doped Platinum Clusters: Aluminum Occupied High Coordination Site

The most stable states of neutral and charged Pt{sub n}Al (n = 1 − 8) clusters have been performed using DFT methods. All the most stable structures of neutral and charged Pt{sub n}Al clusters can be obtained by substituting a Pt atom with an Al atom except Pt{sub 7}Al and the Al atom occupies the vertex position with lager coordination number. The Pt{sub 5}, Pt{sub 4,6}Al, Pt{sub 3}Al{sup +}, and Pt{sub 6}Al{sup −} clusters have higher local relative stability and can be seen as “magic clusters.” The fragmentation energy is the largest when a Pt atom is bonded with an Al atom. The average magnetic moments of Pt{sub n+ 1} cluster reduce due to the addition of Al atoms. The static polarizability has been studied in this paper.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

High-throughput search for magnetic topological materials using spin-orbit spillage, machine learning, and experiments

Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation. Here, we use systematic high-throughput density functional theory calculations to identify magnetic topological materials from the ≈ 40000 three-dimensional materials in the JARVIS-DFT database. First, we screen materials with net magnetic moment > 0.5 μB and spin-orbit spillage > 0.25, resulting in 25 insulating and 564 metallic candidates. The spillage acts as a signature of spin-orbit induced band-inversion. Then, we carry out calculations of Wannier charge centers, Chern numbers, anomalous Hall conductivities, surface bandstructures, and Fermi-surfaces to determine interesting topological characteristics of the screened compounds. We also train machine learning models for predicting the spillage, bandgaps, and magnetic moments of new compounds, to further accelerate the screening process. We experimentally synthesize and characterize a few candidate materials to support our theoretical predictions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Temperature dependent electronic transport in concentrated solid solutions of the 3 d -transition metals Ni, Fe, Co and Cr from first principles

An approach previously developed for the calculation of transport coefficients via the Mott relations is applied to the calculation of finite temperature transport properties of disordered alloys—electrical resistivity and the electronic part of thermal conductivity. The coherent-potential approximation is used to treat chemical disorder as well as other sources of electron scattering, i.e., temperature induced magnetic moment fluctuations and lattice vibrations via the alloy analogy model. This approach, which treats all forms of disorder on an equal first-principles footing, is applied to the calculation of transport properties of a series of fcc concentrated solid solutions of the 3d -transition metals Ni, Fe, Co, and Cr. For the nonmagnetic alloys Ni 0.8 Cr 0.2 and Ni 0.33 Co 0.33 Cr 0.3 , the combined effects of chemical disorder and electron-lattice vibrations scattering result in a monotonic increase in the resistivity as a function of temperature from an already large, T = 0, residual resistivity. For magnetic Ni 0.5 Co 0.5, Ni 0.5 Fe 0.5 , and Ni 0.33 Fe 0.33 Co 0.33 , the residual resistivity of which is small, additional electron scattering from temperature induced magnetic moment fluctuations results in a further rapid increase of the resistivity as a function of temperature. The electronic part of the thermal conductivity in nonmagnetic Ni 0.8 Cr 0.2 and Ni 0.33 Co 0.33 Cr 0.33 monotonically increases with temperature. This behavior is a result of the competition between a reduction in the conductivity due to electron-lattice vibrations scattering and temperature induced increase in the number of carriers. In the magnetic alloys, electron scattering from magnetic fluctuations leads to an initial rapid decrease in thermal conductivity until this is overcome by an increasing number of carriers at temperatures slightly below the Curie temperature. As a result, similar to the resistivity above T C , the electronic parts of the thermal conductivities are close to each other in all alloys studied.

36 MATERIALS SCIENCE↗

DOE OSTI2025

High-temperature quantum coherence of spinons in a rare-earth spin chain

Conventional wisdom dictates that quantum effects become unimportant at high temperatures. In magnets, when the thermal energy exceeds interactions between atomic magnetic moments, the moments are usually uncorrelated, and classical paramagnetic behavior is observed. This thermal decoherence of quantum spin behaviors is a major hindrance to quantum information applications of spin systems. Remarkably, our neutron scattering experiments on Yb chains in an insulating perovskite crystal defy these conventional expectations. We find a sharply defined spectrum of spinons, fractional quantum excitations of spin-1/2 chains, to persist to temperatures much higher than the scale of the interactions between Yb magnetic moments. The observed sharpness of the spinon continuum’s dispersive upper boundary indicates a spinon mean free path exceeding ≈ 35 inter-atomic spacings at temperatures more than an order of magnitude above the interaction energy scale. We thus discover an important and highly unique quantum behavior, which expands the realm of quantumness to high temperatures where entropy-governed classical behaviors were previously believed to dominate. Our results have profound implications for spin systems in quantum information applications operating at finite temperatures and motivate new developments in quantum metrology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗