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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence

Magnetic circular dichroism of transition metal complexes and open-shell systems are challenging to simulate and analyze, mainly due to the interplay of spin–orbit couplings and finite-magnetic-field induced Zeeman effects with the complex selection rules dictated by the circularly polarized light. In this study, we introduce an ab initio relativistic two-component formalism based on the restricted magnetic-balanced Hamiltonian for simulating MCD spectra. Both homogeneous finite magnetic field and relativistic effects are included variationally in the ground state reference. Finite-field London orbitals are used to enforce the constrained gauge-origin independence in the calculation using localized atomic orbitals. Through benchmark studies of AuCl 4 – , Pt(CN) 4 2– , and Mo(CN) 8 3– , we discuss how relativistic effects are manifested in MCD for both closed-shell and open-shell molecular complexes and how the interplay between spin–orbit coupling and magnetic field modulates the MCD selection rules. Finally, an investigation on temperature-dependent MCD is carried out and compared to experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Exact-Two-Component Complete Active Space Method with Variational Treatment of Magnetic Field and Spin–Orbit Coupling: Application to X-ray Magnetic Circular Dichroism Spectroscopy

We introduce an exact-two-component complete active space self-consistent-field (X2C-CASSCF) method formulated under the restricted-magnetic-balance condition. This framework allows for the nonperturbative treatment of static magnetic fields using gauge-including atomic orbitals (GIAOs). The GIAO-X2C-CASSCF methodology effectively captures all microstates within the same 2J + 1-degenerate manifold and their splitting in a static magnetic field, which are not accessible through single-reference-based methods. We also present mathematical recursive expressions for evaluating one-electron relativistic integrals by using GIAOs in the presence of a finite magnetic field. Benchmark studies include oxygen and nitrogen K-edge X-ray magnetic circular dichroism spectroscopy (XMCD) for closed-shell organic compounds, as well as L-edge XMCD spectroscopy for the high-spin open-shell transition metal ion Mn 2+ and the tetrahedral Mn(II)O 4 6– complex.

Chemical calculations↗
DOE OSTI2023

Frustration- and doping-induced magnetism in a Fermi–Hubbard simulator

Geometrical frustration in strongly correlated systems can give rise to a plethora of novel ordered states and intriguing magnetic phases, such as quantum spin liquids. Promising candidate materials for such phases can be described by the Hubbard model on an anisotropic triangular lattice, a paradigmatic model capturing the interplay between strong correlations and magnetic frustration. However, the fate of frustrated magnetism in the presence of itinerant dopants remains unclear, as well as its connection to the doped phases of the square Hubbard model. Here we investigate the local spin order of a Hubbard model with controllable frustration and doping, using ultracold fermions in anisotropic optical lattices continuously tunable from a square to a triangular geometry. At half-filling and strong interactions U/t ≈ 9, we observe at the single-site level how frustration reduces the range of magnetic correlations and drives a transition from a collinear Néel antiferromagnet to a short-range correlated 120° spiral phase. Away from half-filling, the triangular limit shows enhanced antiferromagnetic correlations on the hole-doped side and a reversal to ferromagnetic correlations at particle dopings above 20%, hinting at the role of kinetic magnetism in frustrated systems. Furthermore, this work paves the way towards exploring possible chiral ordered or superconducting phases in triangular lattices and realizing t–t' square lattice Hubbard models that may be essential to describe superconductivity in cuprate materials.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Magnetic and structural properties of the solid solution CuAl 2(1–x) Ga 2x O 4

CuAl 2 O 4 is a ternary oxide spinel with Cu 2+ ions (s = 1/2) primarily populating the A-site diamond sublattice. The compound is reported to display evidence of spin glass behavior but possess a non-frozen magnetic ground state below the transition temperature. On the other hand, the spinel CuGa 2 O 4 displays spin glass behavior at ~ 2.5 K with Cu 2+ ions more readily tending to the B-site pyrochlore sublattice. Therefore, we investigate the magnetic and structural properties of the solid solution CuAl 2(1-x) Ga 2x O 4 examining the evolution of the magnetic behavior as Al 3+ is replaced with a much larger Ga 3+ ion. Our results show that the Cu 2+ ions tend to migrate from tetrahedral to octahedral sites as the Ga 3+ ion concentration increases, resulting in a concomitant change in the glassy magnetic properties of the solution. Results indicate glassy behavior for much of the solution with a general trend towards decreasing magnetic frustration as the Cu 2+ ion shifts to the B-site. However, the x = 0.1 and 0.2 members of the system do not show glassy behavior down to our measurement limit (1.9 K) suggesting a delayed spin glass transition. We suggest that these two members are additional candidates for investigation to access highly frustrated exotic quantum states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Recent progress on particle acceleration and reconnection physics during magnetic reconnection in the magnetically-dominated relativistic regime

Magnetic reconnection in strongly magnetized astrophysical plasma environments is believed to be the primary process for fast energy release and particle energization. Currently, there is strong interest in relativistic magnetic reconnection in that it may provide a new explanation for high-energy particle acceleration and radiation in strongly magnetized astrophysical systems. We review recent advances in particle acceleration and reconnection physics in the magnetically dominated regime. Much discussion is focused on the physics of particle acceleration and power-law formation as well as the reconnection rate problem. In addition, we provide an outlook for studying reconnection acceleration mechanisms and kinetic physics in the next step.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Spatial heterodyne spectroscopy for fast local magnetic field measurements of magnetized fusion plasmas

A novel spectroscopy diagnostic for measuring internal magnetic fields in high temperature magnetized plasmas has been developed. It involves spectrally resolving the Balmer- α (656 nm) neutral beam radiation split by the motional Stark effect with a spatial heterodyne spectrometer (SHS). The unique combination of high optical throughput (3.7 mm 2 sr) and spectral resolution (δλ ~ 0.1 nm) allows these measurements to be made with time resolution $\ll$1 ms. The high throughput is effectively utilized by incorporating a novel geometric Doppler broadening compensation technique in the spectrometer. The technique significantly reduces the spectral resolution penalty inherent to using large area, high-throughput optics while still collecting the large photon flux provided by such optics. In this work, fluxes of order 10 10 s –1 support the measurement of deviations of <5 mT (Δ λ Stark ~ 10 –4 nm) in the local magnetic field with 50 µs time resolution. Example high time resolution measurements of the pedestal magnetic field throughout the ELM cycle of a DIII-D tokamak plasma are presented. Local magnetic field measurements give access to the dynamics of the edge current density, which is essential to understanding stability limits, edge localized mode generation and suppression, and predicting performance of H-mode tokamaks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Probing stochastic inter-galactic magnetic fields using blazar-induced gamma ray halo morphology

Inter-galactic magnetic fields can imprint their structure on the morphology of blazar-induced gamma ray halos. We show that the halo morphology arises through the interplay of the source's jet and a two-dimensional surface dictated by the magnetic field. Through extensive numerical simulations, we generate mock halos created by stochastic magnetic fields with and without helicity, and study the dependence of the halo features on the properties of the magnetic field. We propose a sharper version of the Q-statistics and demonstrate its sensitivity to the magnetic field strength, the coherence scale, and the handedness of the helicity. We also identify and explain a new feature of the Q-statistics that can further enhance its power.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Anisotropic magnetic and transport properties of orthorhombic o-Pr 2 Co 3 Ge 5

Abstract The crystal structure, electron energy-loss spectroscopy (EELS), heat capacity, and anisotropic magnetic and resistivity measurements are reported for Sn flux grown single crystals of orthorhombic Pr 2 Co 3 Ge 5 (U 2 Co 3 Si 5 -type, Ibam ). Our findings show that o -Pr 2 Co 3 Ge 5 hosts nearly trivalent Pr ions, as evidenced by EELS and fits to temperature dependent magnetic susceptibility measurements. Complex magnetic ordering with a partially spin-polarized state emerges near T sp = 32 K, with a spin reconfiguration transition near T M = 15 K. Heat capacity measurements show that the phase transitions appear as broad peaks in the vicinity of T sp and T M . The magnetic entropy further reveals that crystal electric field splitting lifts the Hund’s rule degeneracy at low temperatures. Taken together, these measurements show that Pr 2 Co 3 Ge 5 is an environment for complex f state magnetism with potential strongly correlated electron states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Formation of short-range magnetic order and avoided ferromagnetic quantum criticality in pressurized LaCrGe 3

LaCrGe 3 has attracted attention as a paradigm example of the avoidance of ferromagnetic (FM) quantum criticality in an itinerant magnet. In this work, we combined thermodynamic (specific heat and thermal expansion), transport, x-ray, and neutron scattering as well as μSR measurements to obtain insights on the temperature-pressure phase diagram of LaCrGe 3 . Consistent with previous studies of the phase diagram by transport measurements, our thermodynamic data shows clearly that the FM transition at T FM changes its character from second order to first order when it is suppressed to low temperatures by pressure. In addition, previous studies demonstrated that for high pressures a new phase occurs below T 2 , which was proposed to be a long-wavelength antiferromagnetic state (AFM q ). In this paper, we provide evidence from our thermodynamic data that this phase transition is preceded by yet another phase transition at T 1 >T 2 . Our μSR data indicate that full magnetic volume fraction is only established below T 2 , but that this magnetism is characterized by a short correlation length. Within the experimental resolution, our neutron-scattering data is not able to identify any magnetic Bragg peaks. Overall, the microscopic magnetic data is therefore consistent with the formation of FM clusters in the proximity of the avoided FM quantum critical point in LaCrGe 3 . This conclusion is at odds with the previous proposal of AFM q order and raises questions on the role of disorder in this stochiometric compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Evidence for electronic signature of a magnetic transition in the topological magnet HoSbTe

Topological insulators with intrinsic magnetic order are emerging as an exciting platform to realize fundamentally new excitations from topological quantum states of matter. To study these systems and their physics, people have proposed a variety of magnetic topological insulator systems, including HoSbTe, an antiferromagnetic weak topological insulator candidate. Here, in this work, we use scanning tunneling microscopy to probe the electronic structure of HoSbTe with antiferromagnetic and ferromagnetic orders that are tuned by applying an external magnetic field. Although around the Fermi energy we find minor differences between the quasiparticle interferences under the ferromagnetic and antiferromagnetic orders, deep inside the valance region, a quasiparticle interference signal emerges with ferromagnetism. This observation is consistent with our first-principles calculations indicating the magnetism-driven transition of the electronic states in this spin-orbit coupled topological magnet.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Coupling of structure to magnetic and superconducting orders in quasi-one-dimensional K 2 Cr 3 As 3

Here, quasi-one-dimensional A 2 Cr 3 As 3 (with A = K, Cs, Rb) is an intriguing new family of superconductors which exhibit many similar features to the cuprate and iron-based unconventional superconductor families. Yet, in contrast to these systems, no charge or magnetic ordering has been observed which could provide the electronic correlations presumed necessary for an unconventional superconducting pairing mechanism—an absence which defies predictions of first-principles models. We report the results of neutron scattering experiments on polycrystalline K 2 Cr 3 As 3 (T c ~ 7) which probed the low-temperature dynamics near T c . Neutron diffraction data evidence a subtle response of the nuclear lattice to the onset of superconductivity while inelastic scattering reveals a highly dispersive column of intensity at the commensurate wave vector q = (001/2) which loses intensity beneath T c -indicative of short-range magnetic fluctuations. Using linear spin-wave theory, we model the observed scattering and suggest a possible structure to the short-range magnetic order. These observations suggest that K 2 Cr 3 As 3 is in close proximity to a magnetic instability and that the incipient magnetic order both couples strongly to the lattice and competes with superconductivity, in direct analogy with the iron-based superconductors.

1-dimensional systems↗
DOE OSTI2018

Quench Protection Performance Measurements in the First MQXF Magnet Models

The European Organization for Nuclear Research (CERN) and U.S. LHC Accelerator Research Program (LARP) are jointly developing Nb3Sn quadrupole magnets to be installed in the LHC for its upgrade to higher luminosity. These magnets' quench protection system will include a combination of quench heaters attached to the coil surfaces and coupling-loss-induced quench (CLIQ) units electrically connected to the magnets. Different protection elements have been characterized separately and simultaneously by implementing them on two 1.2-m-long model quadrupole magnets, tested at Fermi National Acceleration Laboratory and CERN, and one 4-m-long mirror magnet tested at Brookhaven Nation Laboratory. After analyzing the test data, their performances have been positively evaluated. Furthermore, the electrothermal transients occurring after a quench have been simulated with the LEDET software and the results are compared to experimental results. The preferred quench protection system configuration relies both on heaters and CLIQ. This solution is based on electrically robust components, achieves an effective reduction of the coils hot spot temperature after a quench, and offers increased redundancy against component failures.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Quench Protection of the First 4-m-Long Prototype of the HL-LHC Nb$_3$Sn Quadrupole Magnet

The quadrupole magnets for the LHC upgrade to higher luminosity are jointly developed by CERN and US-LARP (LHC Accelerator Research Program). These Nb3Sn magnets will be protected against overheating after a quench by a combination of heaters bonded to the coil outer surface and CLIQ (Coupling-Loss Induced Quench) units. The first 4 meter long prototype magnet, called MQXFAP1, was tested at the Brookhaven National Laboratory in stand-alone configuration. The magnet training campaign, consisting of 18 quenches, was interrupted due to the development of a short circuit between one heater strip and the coil. During the campaign, different quench protection schemes were implemented, including heaters attached to outer and inner layers, one CLIQ unit, and the energy-extraction system. The configuration including outer-layer heaters and CLIQ achieved the fastest current discharge, hence the lowest hot-spot temperature. The electro-magnetic and thermal transients after a quench were simulated with the program STEAM-LEDET and found in good agreement.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Magnetic State of Quasiordered Fe–Al Alloys Doped with Ga and B: Magnetic Phase Separation and Spin Order

Results of structural, magnetic, and Mössbauer studies of quasi ordered alloys Fe{sub 65}Al{sub 35−} {sub x}M{sub x} (M{sub x} = Ga, B; x = 0, 5 at %) are presented. The magnetic state of examined structurally–single-phase alloys at low temperatures is interpreted from the viewpoint of magnetic phase separation. An explanation is proposed for the observed behavior of magnetic characteristics of Fe{sub 65}Al{sub 35} and Fe{sub 65}Al{sub 30}Ga{sub 5} in the framework of the model of two magnetic phases, a ferromagnetic-type one and a spin density wave. The boron-doped alloy Fe{sub 65}Al{sub 30}B{sub 5} is shown to demonstrate behavior that is typical of materials with the ferromagnetic type of ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Longitudinal Magnetic Field on the Spread of Erosion Laser Plasma in Vacuum and Generation of Plasma Magnetic Fields

Dynamics of erosion laser plasma in vacuum and generation of magnetic field by moving plasma (in particular, in the presence of external static magnetic field oriented along the direction of plasma motion) are experimentally studied. Radial confinement of the spread of plasma, a decrease in the electrification of target upon plasma formation, and an increase in the induction of the plasma magnetic field by a factor of 10–15 are revealed at an induction of the external magnetic field of about 0.35 T. Dependences of the induction of the plasma magnetic field on the power density of the laser radiation are determined for the above regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Energetic Electron Transport in Magnetized Plasma with Magnetic Islands (Final Technical Report)

The main scientific goal of this project was to investigate the interactions between energetic electrons and magnetic islands in magnetized plasmas from lab to space. The proposed plan of addressed the following specific objectives: (1) Determine if energetic electrons are trapped by magnetic islands. Specifically, test the hypothesis that energetic electrons are trapped near island O-points due to stable orbits and de-confined near island X-points due to X-point tangles. (2) Determine how electron transport changes with island width and location. Specifically, test the hypothesis that electrons are accelerated by contracting magnetic islands through a Fermi acceleration process. (3) Assess how electron transport is affected by island dynamics, including island rotation, bifurcation, and/or island overlap. Specifically, test the hypothesis that electrons are deconfined and possibly accelerated during island rotations, bifurcations, and overlap due to stochastization of the magnetic field lines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Stabilization and control of topological magnetic solitons via magnetic nanopatterning of exchange bias systems

Stabilizing and manipulating topological magnetic quasiparticles in thin films is of great interest for potential applications in data storage and information processing. Here, we present a strategy for stabilizing magnetic vortices and Bloch lines with controlled position, vorticity, and chirality in a continuous exchange bias system. By tailoring vectorially the unidirectional anisotropy of the system at the nanoscale, via thermally assisted magnetic scanning probe lithography, we show experimentally and via micromagnetic simulations the non-volatile creation of vortex-antivortex pairs. In addition, we demonstrate the deterministic stabilization of cross and circular Bloch lines within patterned Néel magnetic domain walls. This work enables the implementation of complex functionalities based on the control of tailored topological spin-textures in spintronic and magnonic nanodevices.

Magnetic ordering↗