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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description

Here we show how an accurate first-principles treatment of the antiferromagnetic ground state of La 2 CuO 4 can be obtained without invoking any free parameters such as the Hubbard U. The magnitude and orientation of our theoretically predicted magnetic moment of 0.495μ B on Cu sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study thus opens up a pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet

Ferrimagnets that can be driven to magnetic compensation show promise for use in spintronics as they exhibit a finite anomalous Hall effect at zero magnetic field without having a substantial magnetic moment. Compensated ferrimagnet spintronic devices with both a large anomalous Hall effect and a high coercivity would be simultaneously easy to read and difficult to erase. The kagome ferrimagnet TbMn 6 Sn 6 has been reported to host a large intrinsic anomalous Hall effect. Here, we demonstrate that doping the Mn sites with Cr drives the system toward magnetic compensation. For nearly compensated compositions at low temperatures, giant coercive fields exceeding 14 T are observed. Additionally, Cr doping markedly enhances the intrinsic anomalous Hall effect, which can be attributed to a shift in the Fermi level. Our results extend the range of unique magnetic states observed in kagome materials, demonstrating that chemical doping is an effective strategy to tune and realize these states.

DeStefano, Jonathan M. [Univ. of Washington, Seatt↗
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 OSTI2018

Magnetic phase diagram of the iron pnictides in the presence of spin-orbit coupling: Frustration between C 2 and C 4 magnetic phases

We investigate the impact of spin anisotropic interactions, promoted by spin-orbit coupling, on the magnetic phase diagram of the iron-based superconductors. Three distinct magnetic phases with Bragg peaks at (π,0) and (0, π) are possible in these systems: one C 2 (i.e., orthorhombic) symmetric stripe magnetic phase and two C 4 (i.e., tetragonal) symmetric magnetic phases. While the spin anisotropic interactions allow the magnetic moments to point in any direction in the C 2 phase, they restrict the possible moment orientations in the C 4 phases. As a result, an interesting scenario arises in which the spin anisotropic interactions favor a C 2 phase, but the other spin isotropic interactions favor a C 4 phase. We study this frustration via both mean-field and renormalization-group approaches. We find that, to lift this frustration, a rich magnetic landscape emerges well below the magnetic transition temperature, with interesting C 2 , C 4 , and mixed C 2 – C 4 phases. Near the putative magnetic quantum critical point, spin anisotropies promote a stable Gaussian fixed point in the renormalization-group flow, which is absent in the spin isotropic case, and is associated with a near-degeneracy between C 2 and C 4 phases. Here, we argue that this frustration is the reason why most C 4 phases in the iron pnictides only appear inside the C 2 phase, and discuss additional manifestations of this frustration in the phase diagrams of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Understanding the Existence of a Na 2 Dimer in a High-Spin State

The recent observation of a high-spin Na 2 dimer formed on the surface of liquid helium nanodroplets raises some fundamental questions, as the ground state of Na 2 is known to have zero spin. Is it protected against spontaneous dissociation? What is its binding energy and interatomic distance? Is it stable at a higher temperature? Using calculations based on density functional theory (with and without long-range interaction) and coupled cluster methods, CCSD(T), we show that the bonding in the high-spin Na 2 dimer is governed by van der Waals interaction with binding energy (bond length) varying between −0.030 eV (5.108 Å) and −0.192 eV (4.231 Å), depending on the computational method used. Thus, the experimental method used by Kresin and coworkers can be very useful to study larger metastable high-spin clusters such as Li 4 which was predicted in 1985 to have a tetrahedral structure carrying a magnetic moment of 2 μ B , while its ground state is planar and nonmagnetic.

Basis sets↗
DOE OSTI2026

Paramagnetic Properties of Rare Earth Hydroxides, Oxalates, and Dibutyl Phosphates

Magnetic separations present a promising approach for the recovery of rare earth (RE) elements from mixtures, particularly when coupled with precipitation techniques that enhance process efficiency and selectivity. However, the magnetic properties of RE materials typically encountered in the separations industry are not well characterized. Here, we synthesized a series of RE materials, combining four REs – praseodymium (Pr), neodymium (Nd), terbium (Tb), and dysprosium (Dy) – with three precipitating agents – hydroxide, oxalate, and dibutyl phosphate. All materials showed typical paramagnetic behavior consistent with the Curie-Weiss law. At low temperatures, we observed weak antiferromagnetic correlations, which were more pronounced for the lighter RE ions (Pr, Nd). Particle morphology and crystallography analyses showed that the dibutyl phosphates were well-ordered metal-organic frameworks, the oxalates were crystals with mixed hydration states, and the hydroxides were mostly amorphous. Regardless of the degree of crystallinity, the effective magnetic moments aligned well with theoretical estimates based on Hund's rules and 4f electron configurations of the corresponding RE ions. For a given RE ion, the magnetophoretic response was thus determined by the size of the particles rather than specific metal-ligand coupling, with dibutyl phosphate promoting the formation of larger crystals that were the most strongly attracted to magnets.

Wang, Qingpu (ORCID:0000000156041571)↗
DOE OSTI2019

Electronic and Magnetic Properties of Lanthanum and Strontium Doped Bismuth Ferrite: A First-Principles Study

While bismuth ferrite BiFeO 3 (BFO) is a well studied multiferroic material, its electronic and magnetic properties in the presence of A-site dopants have not been explored widely. Here we report the results of a systematic study of the local electronic structure, spontaneous polarization, and magnetic properties of lanthanum (La) and strontium (Sr) doped rhombohedral bismuth ferrite within density functional theory. An enhanced ferroelectric polarization of 122.43 μ C/cm 2 is predicted in the uniformly doped BiLaFe 2 O 6 . We find that substitution of Sr in the A-site drives the system into a metallic state. The nature of magnetism arises mainly from the B-site Fe exhibiting a G-type antiferromagnetic ordering. Our study finds that upon dopant substitution, the local magnetic moment is decreased and its magnitude is dependent on the distance between the Fe and the dopant atom. The correlation between the local moment and the distance between the Fe and the dopant atom is discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Magnetic Field Determination for Run 1 of the Fermilab Muon $g-2$ Experiment

The muon $g-2$ experiment at Fermilab aims to measure the anomalous magnetic moment of the muon, $a_{\mu}$, to a precision of 140 parts per billion (ppb). The measurement will shed light on the current $>$3$\sigma$ deviation between Standard Model calculations and the previous measurement made at Brookhaven National Laboratory, either resolving the discrepancy or confirming it to $>$5$\sigma$. In the muon $g-2$ experiment, muons are stored in a magnetic storage ring and their decays are observed. In order to reach the precision goal, the magnetic field experienced by the muons must be known with an uncertainty of \SI{70}{ppb} or less. To this end, the magnetic field was shimmed to unprecedented homogeneity. Two measurement systems are used to track the evolution of the magnetic field. This dissertation describes the motivations for the $g-2$ experiment, gives a brief overview of the experimental principles, introduces the magnetic field measurement hardware, describes the magnetic field shimming process, and presents an analysis of the magnetic field tracking for data collected in spring 2018 during run 1 of the Fermilab muon $g-2$ experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Defect-driven extreme magnetoresistance in an I-Mn-V semiconductor

The search for appropriate materials for technological applications is challenging, as real materials are subject to uncontrolled doping and thermal effects. Tetragonal NaMnBi of the I-Mn-V class of antiferromagnetic semiconductors with a Néel transition ( T N ), above room temperature, can exhibit an extreme magnetoresistance (MR), greater than 10 000% at 2 K and 600% at room temperature and 9 T by quenching disorder into the system. Coupled with the large MR is a re-orientation of the magnetic moment, from a collinear spin arrangement along c to a canted one along the (011) crystallographic axis. The extreme MR is observed in samples with about 15% of Bi vacancies which in turn effectively introduces charge carriers into the lattice, leading to a drastic change in the electronic transport, from semiconducting to metallic, and to the very large MR under the magnetic field. In the absence of Bi defects, the MR is severely suppressed, suggesting that the hybridization of the Mn and Bi orbitals may be key to the field induced large MR. Finally, this is the only material of its class that exhibits the extreme MR and may potentially find use in microelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Coexistence of superconductivity and magnetism in CaK(Fe 1–x Ni x ) 4 As 4 as probed by 57 Fe Mössbauer spectroscopy

Temperature dependent 57 Fe Mössbauer spectroscopy and specific heat measurements for CaK(Fe 1–x Ni x ) 4 As 4 with x = 0, 0.017, 0.033, and 0.049 are presented. No magnetic hyperfine field (i.e., no static magnetic order) down to 5.5 K was detected for x = 0 and 0.017 in agreement with the absence of any additional feature below superconducting transition temperature T c in the specific heat data. The evolution of magnetic hyperfine field with temperature was studied for x = 0.033 and 0.049. The long-range magnetic order in these two compounds coexists with superconductivity. The magnetic hyperfine field B hf (ordered magnetic moment) below T c in CaK(Fe 0.967 Ni 0.033 ) 4 As 4 is continuously suppressed with the developing superconducting order parameter. The B hf ( T ) data for CaK(Fe 0.967 Ni 0.033 ) 4 As 4 and CaK(Fe 0.951 Ni 0.049 ) 4 As 4 can be described reasonably well by Machida's model for coexistence of itinerant spin density wave magnetism and superconductivity. Furthermore, we demonstrate directly that superconductivity suppresses the spin density wave order parameter if the conditions are right, in agreement with the theoretical analysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

Design of a spaceworthy adiabatic demagnetization refrigerator

A spaceworthy adiabatic demagnetization refrigerator (ADR) under development at NASA-Goddard is presented. A baseline model heat switch was tested extensively with an on/off ratio of about 10,000 and a parasitic heat leak of 10 micro-W. Data obtained from the breadboard models were used to design an ADR with improved structural integrity. The core of the ADR is the salt pill which consists of the paramagnetic salt crystal and the thermal bus. When a magnetic field is applied to the salt it forces the alignment of the magnetic moments, thereby decreasing the entropy of the salt. Preliminary tests results showed a net crystal mass of 680 g instead of the expected 740 g, which indicate that there are gaps in the salt pill. A partial fix was accomplished by sealing helium gas in the salt pill at a pressure of 2 bar, which improved the thermal contact during salt magnetization, at about 2 K.

Serlemitsos, A. T.↗
NASA NTRS1995

Some remarks on waves in the solar wind

Waves are significant to the solar wind in two ways as modifiers of the particle distribution functions, and as diagnostics. In addition, the solar wind serves as an important laboratory for the study of plasma wave processes, as it is possible to make detailed measurements of phenomena which are too small to be easily measured by laboratory sized sensors. There are two areas where waves (we include discontinuities under this heading) must make important modifications of the distribution functions: in accelerating the alpha particles to higher speeds than the protons (Marsch et al.) and in accelerating the solar wind itself. A third area is possibly in maintaining the relative isotropy of the solar wind ion distribution in the solar wind rest frame. As the solar wind is nearly collisionless, the ions should conserve magnetic moment in rushing out from the sun, and therefore Tperp/B should be relatively constant, but it is obviously not. This has not received much attention. The waves, both electromagnetic and electrostatic, which are pan of the solar Type 111 burst phenomenon, have been extensively studied as examples of nonlinear plasma phenomena, and also used as remote sensors to trace the solar magnetic field. The observations made by Ulysses show that the field can be traced in this way out to perhaps a little more than an A.U., but then the electromagnetic pan of the type 111 burst fades out. Nevertheless, sometimes Langmuir waves appear at Ulysses at an appropriate extrapolated time. This seems to support the picture in which the electromagnetic waves at the fundamental plasma frequency are trapped in density fluctuations. Langmuir waves in the solar wind are usually in quasi-thermal equilibrium quasi because the solar wind itself is not isothermal. The Observatory of Paris group (Steinberg. Meyer-Vernet, Hoang) has exploited this with an experiment on WIND which is capable of providing density and temperature on a faster time scale than hitherto. Recently it has been found that Langmuir waves are associated with magnetic holes. This may help to elucidate the nature of magnetic holes. Nonlinear processes are important in the transformation of wave energy to panicle energy. Some recent examples from WIND data will be shown.

Kellogg, Paul J.↗
DOE OSTI2020

Electrodynamics of Thin Sheets of Twisted Material

We construct a minimal theory describing the optical activity of a thin sheet of a twisted material, the simplest example of which is twisted bilayer graphene. We introduce the notion of "twisted electrical conductivity", which parametrizes the parity-odd response of a thin film to a perpendicularly falling electromagnetic waves with wavelength larger than the thickness of the sheet. Here, we show that the low-frequency Faraday rotation angle has different behaviors in different phases. For an insulator, the Faraday angle behaves as ω 2 at low frequencies, with the coefficient being determined by the linear relationship between a component of the electric quadrupole moment and the external electric field. For superconductors, the Faraday rotation angle is constant when the frequency of the incoming EM waves is below the superconducting gap and is determined by the coefficient of the Lifshitz invariant in the Ginzburg-Landau functional describing the superconducting state. In the metallic state, we show that the twisted conductivity is proportional to the "magnetic helicity" (scalar product of the velocity and the magnetic moment) of the quasiparticle, averaged around the Fermi surface. The theory is general and is applicable to strongly correlated phases.

Son, Dam Thanh↗
DOE OSTI2021

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Chemical Synthesis of Magnetically Hard and Strong Rare Earth Metal Based Nanomagnets

Abstract We report a general chemical approach to synthesize strongly ferromagnetic rare‐earth metal (REM) based SmCo and SmFeN nanoparticles (NPs) with ultra‐large coercivity. The synthesis started with the preparation of hexagonal CoO+Sm 2 O 3 (denoted as SmCo‐O) multipods via decomposition of Sm(acac) 3 and Co(acac) 3 in oleylamine. These multipods were further reduced with Ca at 850 °C to form SmCo 5 NPs with sizes tunable from 50 to 200 nm. The 200 nm SmCo 5 NPs were dispersed in ethanol, and magnetically aligned in polyethylene glycol (PEG) matrix, yielding a PEG‐SmCo 5 NP composite with the room temperature coercivity ( H c ) of 49.2 kOe, the largest H c among all ferromagnetic NPs ever reported, and saturated magnetic moment ( M s ) of 88.7 emu g −1 , the highest value reported for SmCo 5 NPs. The method was extended to synthesize other ferromagnetic NPs of Sm 2 Co 17 , and, for the first time, of Sm 2 Fe 17 N 3 NPs with H c over 15 kOe and M s reaching 127.9 emu g −1 . These REM based NPs are important magnetic building blocks for fabrication of high‐performance permanent magnets, flexible magnets, and printable magnetic inks for energy and sensing applications.

Shen, Bo↗
DOE OSTI2018

Chemical Synthesis of Magnetically Hard and Strong Rare Earth Metal Based Nanomagnets

We report here a general chemical approach to synthesize strongly ferromagnetic rare-earth metal (REM) based SmCo and SmFeN nanoparticles (NPs) with ultra-large coercivity. The synthesis started with the preparation of hexagonal CoO+Sm 2 O 3 (denoted as SmCo-O) multipods via decomposition of Sm(acac) 3 and Co(acac) 3 in oleylamine. These multipods were further reduced with Ca at 850 °C to form SmCo 5 NPs with sizes tunable from 50 to 200 nm. The 200 nm SmCo 5 NPs were dispersed in ethanol, and magnetically aligned in polyethylene glycol (PEG) matrix, yielding a PEG-SmCo 5 NP composite with the room temperature coercivity (H c ) of 49.2 kOe, the largest H c among all ferromagnetic NPs ever reported, and saturated magnetic moment (M s ) of 88.7 emu g -1 , the highest value reported for SmCo 5 NPs. The method was extended to synthesize other ferromagnetic NPs of Sm 2 Co 17 , and, for the first time, of Sm 2 Fe 17 N 3 NPs with H c over 15 kOe and M s reaching 127.9 emu g -1 . These REM based NPs are important magnetic building blocks for fabrication of high-performance permanent magnets, flexible magnets, and printable magnetic inks for energy and sensing applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Evolution of superconductivity in K 2–x Fe 4+y Se 5 : Spectroscopic studies of X-ray absorption and emission

We investigate the evolution of superconductivity in K 2–x Fe 4+y Se 5 using temperature-dependent X-ray absorption and resonant inelastic X-ray scattering techniques. Magnetization measurements show that polycrystalline superconducting (SC) K 1.9 Fe 4.2 Se 5 has a critical temperature ( T c ) of ~31 K with a varying superconducting volume fraction, which significantly depends on its synthesis temperature. An increase in Fe-structural/vacancy disorder in SC samples with more Fe atoms occupying vacant 4d sites is found to be closely related to the decrease in the spin magnetic moment of Fe. Moreover, the nearest-neighbor Fe–Se bond length in SC samples exceeds that in the non-SC (NS) sample, K 2 Fe 4 Se 5 , which indicates a weaker hybridization between the Fe 3 d and Se 4 p states in SC samples. These results clearly demonstrate the correlations among the local electronic and atomic structures and the magnetic properties of K 2–x Fe 4+y Se 5 superconductors, providing deeper insight into the electron pairing mechanisms of superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Single‐Domain Ferromagnet of Noncentrosymmetric Uniaxial Magnetic Ions and Magnetoelectric Interaction

Abstract The feasibility of a single‐domain ferromagnet based on uniaxial magnetic ions was examined. For a noncentrosymmetric uniaxial magnetic ion of magnetic moment μ at a site of local electric dipole moment p , it is unknown to date whether μ prefers to be parallel or antiparallel to μ . The nature of this magnetoelectric interaction was probed in terms of analogical reasoning based on the Rashba effect and density functional theory (DFT) calculations. We show that μ and p prefer an antiparallel arrangement, predict that Fe‐doped CaZnOS is a single‐domain ferromagnet like a bar magnet, and find the probable cause for the ferromagnetism and weak magnetization hysteresis in Fe‐doped hexagonal ZnO and ZnS at very low dopant concentrations.

Koo, Hyun‐Joo↗