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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Magnetic molecules lose identity when connected to different combinations of magnetic metal electrodes in MTJ-based molecular spintronics devices (MTJMSD)

Abstract Understanding the magnetic molecules’ interaction with different combinations of metal electrodes is vital to advancing the molecular spintronics field. This paper describes experimental and theoretical understanding showing how paramagnetic single-molecule magnet (SMM) catalyzes long-range effects on metal electrodes and, in that process, loses its basic magnetic properties. For the first time, our Monte Carlo simulations, verified for consistency with regards to experimental studies, discuss the properties of the whole device and a generic paramagnetic molecule analog (GPMA) connected to the combinations of ferromagnet-ferromagnet, ferromagnet-paramagnet, and ferromagnet-antiferromagnet metal electrodes. We studied the magnetic moment vs. magnetic field of GPMA exchange coupled between two metal electrodes along the exposed side edge of cross junction-shaped magnetic tunnel junction (MTJ). We also studied GPMA-metal electrode interfaces’ magnetic moment vs. magnetic field response. We have also found that the MTJ dimension impacted the molecule response. This study suggests that SMM spin at the MTJ exposed sides offers a unique and high-yield method of connecting molecules to virtually endless magnetic and nonmagnetic electrodes and observing unprecedented phenomena in the molecular spintronics field.

42 ENGINEERING↗
DOE OSTI2025

The electronic structure, crystal fields, and magnetic anisotropy in RECo 5 magnets

The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that define the physics of RECo 5 (RE = rare earth atom) materials. The magnetic moments and magnetic anisotropy of 4f atoms are obtained using several approaches, including anisotropic 4f-charge density-constrained DFT and DFT+HI methods. We also suggest the introduction of "penalty" functional for obtaining correct variational total energy in the traditional Hund's rule-constrained DFT-based techniques. The applicability and future extensions are discussed. The proposed combination of methods is potentially suitable for high-throughput computational searches of new rare-earth-containing magnetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Magnetic structure and magnetoelectric effect in the centrosymmetric antiferromagnet Cu 2 ( MoO 4 ) ( SeO 3 )

Magnetic properties of Cu 2 ⁢(MoO 4 )⁢(SeO 3 ), an S = $\frac{1}{2}$ centrosymmetric antiferromagnet (AFM), were investigated using superconducting quantum interference device magnetometry, neutron diffraction, and magnetoelectric (ME) measurements. Here, the magnetic susceptibility measurements indicate a broad peak at ~50 K, followed by a phase transition into AFM order at T N = 23.6⁢(1) K. Above T N , a fit to the Curie-Weiss law gives a Curie-Weiss temperature Θ CW = -68⁢(1) K, suggesting the dominant AFM coupling. Neutron powder diffraction reveals that the C⁢u 2+ spins are aligned AFM along the c axis with weak noncollinearity under the magnetic space group of P2$^{'}_{1}$/c. The ME response indicates that a nondiagonal component of a ME tensor is active, supporting the simultaneous spatial and time reversal symmetry breaking under P2$^{'}_{1}$/c.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A versatile X-ray phase retarder for lock-in XMCD measurements

X-ray magnetic circular dichroism (XMCD) is a technique commonly used to probe magnetic properties of materials with element and orbital selectivity, which requires the use of circularly polarized (CP) X-rays. It is possible to accomplish XMCD experiments with fixed CP and alternating the magnetic field orientation, but most reliable data are obtained when alternating the magnetization orientation and the polarization between right and left helicities. A versatile strategy has been developed to perform XMCD experiments using a hard X-ray quarter-wave plate, at both polychromatic dispersive and conventional monochromatic optics, in combination with synchronous data acquisition. The switching frequency waveform is fed into a lock-in amplifier to detect and amplify the XMCD signal. The results on a reference sample demonstrate an improvement in data quality and acquisition time. The instrumentation successfully generated 98% of CP X-rays switching the beam helicity at 13 Hz, with the possibility of faster helicity switching once it is installed at the new Brazilian fourth-generation source, SIRIUS.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS2010

Electrical Switching of Perovskite Thin-Film Resistors

Electronic devices that exploit electrical switching of physical properties of thin films of perovskite materials (especially colossal magnetoresistive materials) have been invented. Unlike some related prior devices, these devices function at room temperature and do not depend on externally applied magnetic fields. Devices of this type can be designed to function as sensors (exhibiting varying electrical resistance in response to varying temperature, magnetic field, electric field, and/or mechanical pressure) and as elements of electronic memories. The underlying principle is that the application of one or more short electrical pulse(s) can induce a reversible, irreversible, or partly reversible change in the electrical, thermal, mechanical, and magnetic properties of a thin perovskite film. The energy in the pulse must be large enough to induce the desired change but not so large as to destroy the film. Depending on the requirements of a specific application, the pulse(s) can have any of a large variety of waveforms (e.g., square, triangular, or sine) and be of positive, negative, or alternating polarity. In some applications, it could be necessary to use multiple pulses to induce successive incremental physical changes. In one class of applications, electrical pulses of suitable shapes, sizes, and polarities are applied to vary the detection sensitivities of sensors. Another class of applications arises in electronic circuits in which certain resistance values are required to be variable: Incorporating the affected resistors into devices of the present type makes it possible to control their resistances electrically over wide ranges, and the lifetimes of electrically variable resistors exceed those of conventional mechanically variable resistors. Another and potentially the most important class of applications is that of resistance-based nonvolatile-memory devices, such as a resistance random access memory (RRAM) described in the immediately following article, Electrically Variable Resistive Memory Devices (MFS-32511-1).

Liu, Shangqing↗
DOE OSTI2018

Mn-induced Ferromagnetic Semiconducting Behavior with Linear Negative Magnetoresistance in Sr 4 (Ru 1-x Mn x ) 3 O 10 Single Crystals

Triple-layered Sr 4 Ru 3 O 10 is a unique ferromagnet with the central RuO 6 layer behaving differently from two outer layers both crystallographically and magnetically. Here, we report that the partial substitution of Ru by smaller Mn gives rise to modification in crystal structure, electronic and magnetic properties of Sr 4 (Ru 1-x Mn x ) 3 O 10 . Through the single crystal X-ray diffraction refinement, we find that (Ru/Mn)O 6 octahedral rotation is no longer detectable at x ≥ 0.23, leading to the tetragonal structure. The magnetization measurements indicate the ferromagnetic transition temperature T C decreases from 105 K for x = 0 to 30 K for x = 0.41, with the reduced magnetic moment as well. Remarkably, Mn doping results in the change of magnetic anisotropy from the easy c axis in x = 0 to the easy ab plane seen in x = 0.34 and 0.41. Such change also removes the ab -plane metamagnetic transition observed in x = 0. Furthermore, the electrical resistivity increases with increasing x showing semiconducting behavior with Δ ~ 10 meV for x = 0.34 and 30 meV for x = 0.41. Under applied magnetic field, the magnetoresistance exhibits negative and linear field dependence in all current and field configurations. These results clearly indicate Sr 4 (Ru 1-x Mn x ) 3 O 10 is a novel ferromagnetic semiconductor with exotic magnetotransport properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Thermodynamics and Magnetism of SmFe12 Compound Doped with Co and Ni: An Ab Initio Study

Ni-doped Sm(Fe1−xCox)12 alloys are investigated for their magnetic properties. The Sm(Fe,Co)11M1 compound (M acts as a stabilizer) with the smallest (7.7 at.%) rare-earth-metal content has been recognized as a possible contender for highly efficient permanent magnets thanks to its significant anisotropy field and Curie temperature. The early transition metals (Ti-Mn) as well as Al, Si, and Ga stabilize the SmFe12 compound but significantly decrease its saturation magnetization. To keep the saturation magnetization in the range of 1.4–1.6 T, we suggest replacing a certain amount of Fe and Co in the Sm(Fe1−xCox)12 alloys with Ni. Ni plays the role of a thermodynamic stabilizer, and contrary to the above-listed elements, has the spin moment aligned parallel to the spin moment of the SmFe12 compound, thereby boosting its saturation magnetization without affecting the anisotropy field or Curie temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Nanocrystalline Nickel-Substituted Lanthanum Cobaltites Synthesized by Urea Combustion Method: Magnetic and Transport Properties

We have systematically investigated the effect of Ni substitution on the structural, magnetic and transport properties of LaCoO{sub 3}. Single-phase rhombohedral structure with space group R-3c is confirmed by the Rietveld refinement of X-ray diffraction data in all samples. The unit cell parameters were found to increase with Ni doping. The FM and AFM were observed to coexist as confirmed by M–H hysteresis. Positive values of Θ for nickel-doped samples are consistent with the existence of FM interactions. The effective magnetic moment decreases with Ni substitution. All the samples exhibit temperaturedependent semiconducting behaviour. The electrical resistivity decreases considerably with increasing Ni content and with increasing temperature. The transport mechanism has been investigated by fitting a nearest-neighbour small polaron hopping (SPH) model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Magnetocaloric effect observations near room temperature in few-layered chromium telluride (Cr 2 Te 3 )

Transition metal telluride compositions are explored extensively for their unique magnetic behavior. Few-layered chromium telluride (Cr 2 T e3 ) exhibits a near-room-temperature phase transition, where the material can be effectively used in applications such as magnetic refrigeration. Compared to existing magnetocaloric materials, Heusler alloys, and rare-earth-based alloys, the large-scale synthesis of mechanically exfoliated Cr 2 Te 3 involves less complexity, resulting in a stable composition. Compared to existing tellurides, Cr 2 Te 3 exhibited a large change in magnetic entropy (|ΔS M |) of 1.88 J k g−1 K −1 at a magnetic field of 4 T. A refrigeration capacity (RC) of ∼82 J kg −1 was determined from the change in magnetic entropy versus temperature curve. The results were comparable with those for existing Cr-based compounds. First-principles density functional theory (DFT) confirmed the magnetic properties of Cr 2 Te 3 , including a near-room-temperature Curie temperature, T C , consistent with experimental results. Here, structural transition was also observed using first-principles DFT, which is responsible for the magnetic behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetocaloric Effect in Lightly‐Doped Fe 5 Si 3 Single Crystals

Abstract Development of promising new materials for above room temperature magnetic cooling applications relies on careful balancing of structure and composition to maximize accessible metastable phases that can drive a strong magnetocaloric effect (MCE). However, the working temperatures of these materials may fall outside of desired application windows. In this work, it is shown that it is possible to control metastable phase stability temperatures of Fe 5 Si 3 through selection of appropriate spin and charge doping. Here, the parent material's desired structure appears only within a narrow temperature range from 1098 to 1303 K. Doping with Mn and P is shown to allow stabilization of the parent's high temperature phase and resulting MCE to room temperature. The structural and magnetic properties, and the magnetocaloric effect of single crystal Fe 4.83 Mn 0.16 Si 2.91 P 0.09 (FMSP) are investigated experimentally and theoretically. A first‐order magneto‐elastic transition is observed at 348 K, where magnetic onset is accompanied by a change in lattice volume without an apparent change in crystal symmetry. Although the trace Mn and P doping are found to decrease the T C , the maximum magnetic entropy change Δ S Max ( T ) and the relative cooling power (RCP) of FMSP are enhanced compared to polycrystalline Fe 5 Si 3 . As a result, an intrinsically broader entropy change over a larger temperature span is generated in the lightly doped single crystal of Fe 5 Si 3 . The magnetic moment of the system is also enhanced. Density functional theory (DFT) calculations are performed to gain microscopic insights into the experimental findings. The results suggest that the hexagonal Fe 5 Si 3 is a new giant room temperature MCE material that is on par with La–Fe–Si and Fe‐Mn‐P‐Si systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A spin glass state in Ba 3 TiRu 2 O 9

The magnetic properties of Ba 3 TiRu 2 O 9 , whose crystal structure is based on stacked triangular planar lattices of M 2 O 9 dimers and single MO 6 octahedra, are reported. The system is magnetically disturbed by a substantial amount of Ti/Ru chemical disorder. The Weiss temperature and effective magnetic moment were found to be –29.5 K and 1.82 μ B /f.u. respectively, and a bifurcation in the zero field cooled and field cooled magnetic susceptibility is observed below 4.7 K, suggesting that this is a compositionally-disordered spin-glass system. Finally, the material is a semiconductor with an activation energy for charge transport of approximately 0.14 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Chemical bond and phase stability of Ga-doped Sm2Fe17Cx magnet

Sm2Fe17C3 phase (2:17) is metastable and exhibits excellent intrinsic hard magnetic properties. Doping elements such as Ga facilitate the formation of a single-phase 2:17 structure in arc-melted Sm2Fe17Cx alloys, which opens a promising route for fabricating fully dense bulk Sm2Fe17Cx magnets via high-temperature techniques such as melting and sintering. First-principles electronic structure calculation indicates that Ga prefers to partially replace Fe at the 9d and 18h crystallographic sites in Sm2Fe17C3 and Sm2Fe17, respectively. This difference in site preference is attributed to the distinct chemical environments surrounding the Fe atoms in the two compounds. Ga substitution favors the Sm–Ga bonding formation while avoiding Ga–C interactions. Doped Ga atoms result in more negative formation energy in Sm2(Fe, Ga)17C3, indicating improved structural stability. Crystal Orbital Hamilton Population analysis reveals that carbon insertion weakens the bonding of Sm-Fe (18h) and Sm-Fe (18f) in Sm2Fe17C3. Ga doping facilitates electron redistribution across chemical bonds, thereby reinforcing Fe(18h)–Sm and Fe(18f)–Sm interactions and stabilizing the carbon-centered octahedral local structure. This synergistic effect contributes significantly to the observed enhancement in phase stability of Sm2(Fe, Ga)17Cx. These findings suggest that chemical bond engineering through the selective doping of Ga can enhance phase stability and facilitate the synthesis of Sm2Fe17C3, providing a viable strategy for developing advanced magnets.

Liu, Xubo [Critical Materials Innovation Hub, Divi↗
DOE OSTI2023

Stabilization of collinear ferromagnetic order in Ir-doped triple-layer ruthenate Sr 4 Ru 3 O 10

The triple-layer Sr 4 Ru 3 O 10 is a spin-orbit-coupled metal featuring an intriguing combination of ferromagnetic and metamagnetic states. Here we report a comprehensive study of single-crystal neutron and x-ray diffraction on Sr 4 Ru 3 O 10 with 4% iridium doping. The system crystallizes in an orthorhombic Bbem structure in which two triple layers are related by a base centering symmetry operation within one unit cell. The 4% Ir doping at the Ru site sensitively alters the structural balance between the RuO 6 layers, as such the two outer-layer octahedra rotate 6.7° about the c axis, while the central-layer one rotates in the opposite direction by 11.0°. The increased lattice distortion stabilizes a collinear ferromagnetic state with magnetic moments fully aligned along the c axis. The emerging perpendicular magnetic anisotropy naturally increases the critical field for the inplane metamagnetic transition to 4.5 Tesla. All results highlight the critical linkage between the magnetic properties and underlying lattice through orbital degrees of freedom, as well as the enhanced spin orbit coupling due to heavier 5d ions. Our observation provides a viable route for an efficient manipulation of the magnetic states with functionalities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1977

Evolution of open magnetic structures on the sun - The Skylab period

High-resolution harmonic analysis of the measured photospheric magnetic field of the sun is used to construct models of open magnetic structures over a period of 11 solar rotations. The models successfully reproduce the surface location and topology of all coronal holes during the Skylab period. In addition, there is persistent evidence in the models that open field lines are associated with active regions in a systematic way. These associations are listed for the period studied; they suggest that open field lines are a basic feature of solar magnetism. Specific examples of the evolution of coronal holes and of calculated open structures are presented. Quantitative study of the measured field strength within and neighboring a hole confirms the fact that coronal hole regions are indistinguishable by local magnetic properties. However, the calculated field strengths at the footpoints of open field lines within coronal holes show distinct evolutionary patterns and may indicate that, at least in young coronal holes, a significant amount of magnetic flux is closed. Problems of studying magnetic field divergence by using these models are discussed.

Levine, R. H.↗
DOE OSTI2022

Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO 3

This work herein demonstrates a direct density functional description of the finite-temperature thermodynamic properties of solids exhibiting phase transitions through positional and spin symmetry breaking degrees of freedom. A classic example addressed here is the rare-earth (R) nickelates RNiO 3 where the ground state is characterized by crystallographic and magnetic (e.g., antiferromagnetic) long-range order (LRO), whereas the higher temperature paramagnetic phase manifests a range of local spin and positional symmetry breaking motifs with short-range order (SRO). Unlike time-dependent simulations of spin and positional degrees of freedom, in the present work, phases are described via a superposition of static configurations constructed by populating a periodic base lattice supercell allowing for the formation of energy lowing distribution of positional and spin local motifs. The thermal populations of the configurations in such a superposition phase are obtained from the energy-minimized Density Functional Theory (DFT)-calculated partition functions at different temperatures. This approach offers flexible inclusion of different physical contributions to the free energy, such as elastic, electronic and phonon free energies, all obtained from the same underlying DFT total energy calculations of periodic structures. The thermodynamic and magnetic properties of both LRO and SRO crystallographic and spin phases, including antiferromagnetic (AFM) to paramagnetic (PM) Néel phase transition in YNiO3 are studied. Including spin and phonon contributions, we find a DFT-calculated Néel temperature to be 144 K in satisfactory agreement with the experimental value of 145 K; whereas omitting the phonon contribution, one obtains a Néel temperature of 81 K. We present phonon contributions to the DFT-calculated temperature-dependent SRO, heat capacities, and the polymorphous distribution of nonzero local magnetic moments in the PM phase. This approach thus extends to finite temperatures the symmetry-broken DFT description of both the AFM and PM phases, demonstrating that a thermodynamic superposition approach based on symmetry broken configurations evaluated by a mean-field like DFT is sufficient to obtain a consistent description of the thermal physics of the AFM, PM phases and their interconversion in 3d oxides illustrated by YNiO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2021

Switching interlayer magnetic order in bilayer CrI 3 by stacking reversal

CrI 3 , a hot two-dimensional (2D) magnet, exhibits complex magnetism depending on the number of layers and interlayer stacking patterns. For bilayer CrI 3 , the interlayer magnetism can be tuned between ferromagnetic (FM) and antiferromagnetic (AFM) order by manipulating the stacking order. However, the stacking is mostly modified through translation between the layers, while the effect of rotation between the layers on the interlayer magnetic order has not yet been fully investigated. Here, we considered three energetically stable stacking patterns R$\bar3$ with combining macron], C2/m and AA in bilayer CrI 3 , and their reversed counterparts R$\bar3$ with combining macron]-r, C2/m-r and AA-r through rotating one layer by 180° with respect to the other layer. Our first-principles calculations suggest that the interlayer magnetic ground state can be switched from AFM to FM (or FM to AFM) by reversing the stacking pattern. A detailed microscopic analysis was carried out by magnetic force theory calculations on C2/m stacking which favors AFM and C2/m-r stacking which favors FM. The interlayer magnetic interactions and the origin of the magnetic order change were revealed through specific orbital analysis. Our work demonstrates that stacking rotation can also tune the interlayer magnetism of CrI 3 and provides insight into its interlayer magnetic properties at the microscopic level.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Ultrafast Nanoimaging of Spin-Mediated Shear Waves in an Acoustic Cavity

Strong spin–lattice coupling in van der Waals (vdW) magnets shows potential for innovative magneto-mechanical applications. Here, nanoscale and picosecond imaging by ultrafast electron microscopy reveal heterogeneous spin-mediated coherent acoustic phonon dynamics in a thin-film cavity of the vdW antiferromagnet FePS3. The harmonics of the interlayer shear acoustic modes are observed, in which the even and odd harmonics exhibit distinct nanoscopic dynamics. Corroborated by acoustic wave simulation, the role of defects in forming even harmonics is elucidated. Above the Néel temperature (T N ), the interlayer shear acoustic harmonics are suppressed, while the in-plane traveling wave is predominantly excited. The dominant acoustic dynamics shifts from the out-of-plane shear to the in-plane traveling wave across T N , demonstrating that magnetic properties can influence phonon scattering pathways. In conclusion, the spatiotemporally resolved structural characterization provides valuable nanoscopic insights for interlayer-shear-mode-based acoustic cavities, opening up possibilities for magneto-mechanical applications of vdW magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning magnetic coercivity with external pressure in iron-rhenium based ferrimagnetic double perovskites

We studied the effect of physical pressure on the electronic and magnetic properties of ferrimagnetic double perovskites A 2 FeReO 6 (A = Ca, Ba) using Re L 2,3 edge x-ray absorption spectroscopy and powder diffraction measurements. Volume compression is shown to dramatically increase the magnetic coercivity (H c ) in polycrystalline samples of both compounds with ΔH c /ΔV similar to 150-200 Oe/Å 3 . A nearly eight-fold increase in H c , from 0.2 to 1.55 T, is obtained in Ba 2 FeReO 6 at P = 29 GPa. While no signs of structural phase transitions are seen in either sample to similar to 30 GPa, the structural data points to a pressure-driven increase in tetragonal distortion of ReO 6 octahedra. A sizable but pressure-independent Re orbital-to-spin magnetic moment ratio is observed, pointing to the critical role of spin-orbit interactions at Re sites. We present a J(eff) description of the electronic structure that combines effects of crystal field and spin-orbit coupling on the Re 5d 2 orbitals and use this description to provide insight into the pressure-induced enhancement of magnetic anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗