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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Competing incommensurate spin fluctuations and magnetic excitations in infinite-layer nickelate superconductors

The recently discovered infinite-layer nickelates show great promise in helping to disentangle the various cooperative mechanisms responsible for high-temperature superconductivity. However, lack of antiferromagnetic order in the pristine nickelates presents a challenge for connecting the physics of the cuprates and nickelates. Here, by using a quantum many-body Green’s function-based approach to treat the electronic and magnetic structures, we unveil the presence of many two- and three-dimensional magnetic stripe instabilities that are shown to persist across the phase diagram of LaNiO 2 . Our analysis indicates that the magnetic properties of the infinite-layer nickelates are closer to those of the doped cuprates, which host a stripe ground state, rather than the undoped cuprates. The computed longitudinal-spin, transverse-spin, and charge spectra of LaNiO 2 are found to contain an admixture of contributions from localized and itinerant carriers. Theoretically obtained dispersion of magnetic excitations (spin-flip) is found to be in good accord with the results of recent resonant inelastic X-ray scattering experiments. Our study gives insight into the origin of strong magnetic competition in the infinite-layer nickelates and their relationship with the cuprates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties for many molecular phenomena like bond breaking, excited states, transition states or magnetic properties of transition metal complexes and clusters. However, owing to their inherent complexity, most MR methods are still too computationally expensive for large systems. Therefore the development of more computationally attractive MR approaches is necessary to enable routine application for large-scale chemical systems. Among the state-of-the-art MR methods, second-order N-electron valence state perturbation theory (NEVPT2) is an efficient, size-consistent, and intruder-state-free method. However, there are still two important bottlenecks in practical applications of NEVPT2 to large systems: (a) the high computational cost of NEVPT2 for large molecules, even with moderate active spaces and (b) the prohibitive cost for treating large active spaces. In this work, we address problem (a) by developing a linear scaling “partially contracted” NEVPT2 method. This development uses the idea of domain-based local pair natural orbitals (DLPNOs) to form a highly efficient algorithm. As shown previously in the framework of single-reference methods, the DLPNO concept leads to an enormous reduction in computational effort while at the same time providing high accuracy (approaching 99.9% of the correlation energy), robustness, and black-box character. In the DLPNO approach, the virtual space is spanned by pair natural orbitals that are expanded in terms of projected atomic orbitals in large orbital domains, while the inactive space is spanned by localized orbitals. The active orbitals are left untouched. Our implementation features a highly efficient “electron pair prescreening” that skips the negligible inactive pairs. The surviving pairs are treated using the partially contracted NEVPT2 formalism. A detailed comparison between the partial and strong contraction schemes is made, with conclusions that discourage the strong contraction scheme as a basis for local correlation methods due to its non-invariance with respect to rotations in the inactive and external subspaces. A minimal set of conservatively chosen truncation thresholds controls the accuracy of the method. With the default thresholds, about 99.9% of the canonical partially contracted NEVPT2 correlation energy is recovered while the crossover of the computational cost with the already very efficient canonical method occurs reasonably early; in linear chain type compounds at a chain length of around 80 atoms. Calculations are reported for systems with more than 300 atoms and 5400 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Superparamagnetic Properties and Significant Applications of Iron Oxide Nanoparticles for Astonishing Efficacy—a Review

This paper reviewed the comprehensive literature survey on the physical, chemical, and the catalytic properties and applications of iron oxide nanoparticles. In recent years, iron oxide has made a versatile progress due to its outstanding magnetic property. The average crystallite size was reported in previous literatures in the range of 10–45 nm using Scherrer’s formula. The powder morphology was found to deliberate quasi-spherical and predominantly spherical shape. The specific surface area as measured by N{sub 2} adsorption BET isotherm was reported in the range of 17.6–26.21 m{sup 2}/g. Depending on the synthesis pathway there was, an inverse or normal spinel structure could be achieved. X-ray diffraction analysis revealed the crystallite size in the range between 8 and 42 nm. Fourier transform infrared spectroscopy reported the changes in functional group, stretching vibrations in the iron oxide nanoparticles. Scanning electron microscopy analysis showed most of Fe{sub 3}O{sub 4} nanoparticles were in spherical morphology with the particle size range between 10 and 26 nm. Vibrating sample magnetometer reported the magnetization value for Fe{sub 3}O{sub 4} nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Synthesis and characterization of montmorillonite clay intercalated with molecular magnetic compounds

In this work montmorillonite (MMT) clay, whose matrix was modified with an ammonium salt (hexadecyltrimethylammonium bromide – CTAB), was employed as an inorganic host for the intercalation of three different molecular magnetic compounds through ion exchange: a nitronyl nitroxide derivative 2-[4-(N-ethyl)-pyridinium]-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide (p-EtRad{sup +}) and two binuclear coordination compounds, [Ni(valpn)Ln]{sup 3+}, where H{sub 2}valpn stands for 1,3-propanediyl-bis(2-iminomethylene-6-methoxy-phenol), and Ln=Gd{sup III}; Dy{sup III}. The pristine MMT and the intercalated materials were characterized by X-ray powder diffraction (XRD), infrared spectroscopy (IR), scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and magnetic measurements. The X-ray diffraction data analysis showed an increase of the interlamellar space of the intercalated MMT, indicating the intercalation of the magnetic compounds. Furthermore, the magnetic properties of the hybrid compounds were investigated, showing similar behavior as the pure magnetic guest species. - Graphical abstract: Montmorillonite clay was employed as inorganic host for the intercalation of three different molecular magnetic compounds through ion exchange - Highlights: • Montmorillonite was employed as a host material. • Three molecular magnetic compounds were intercalated through ion exchange. • The compounds were successful intercalated maintaining the layered structure. • The hybrid materials exhibited similar magnetic behavior as the pure magnetic guest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Characterization of mechano-thermally synthesized Curie temperature-adjusted La{sub 0.8}Sr{sub 0.2}MnO{sub 3} nanoparticles coated with (3-aminopropyl) triethoxysilane

This research aimed to synthesize nanostructured strontium-doped lanthanum manganite, La{sub 0.8}Sr{sub 0.2}MnO{sub 3} (LSMO), with its Curie temperature (T{sub c}) adjusted to the therapeutic range, through a mechanothermal route. In order to investigate the effect of heat treatment temperature and duration on the resulting crystallite size, morphology, magnetic behavior and Curie temperature, the starting powder mixture was milled in a planetary ball mill before being subsequently heat treated at distinct temperatures for different time lengths. The composition, morphology, and magnetic behavior were characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and vibrating sample magnetometer (VSM). In addition, magnetic properties were further investigated using an alternating current (AC) susceptometer and thermo-magnetic analyzer. 20 h of milling produced a crystallite size reduction leading to a decrease in the heat treatment temperature of LSMO synthesis to 800 °C. Moreover, SEM analysis has shown the morphology of a strong agglomeration of fine nanoparticles. HRTEM showed clear lattice fringes of high crystallinity. The mean crystallite and particle size of 20-hour milled sample heat treated at 1100 °C for 10 h are relatively 69 and 100 nm, respectively. The VSM data at room temperature, indicated a paramagnetic behavior for samples heat treated at 800 °C. However, by increasing heat treatment temperature to 1100 °C, LSMO indicates a ferromagnetic behavior with well-adjusted Curie temperature of 320 K, suitable for hyperthermia applications. Also, reentrant spin glass (RSG) behavior has been found in heat treated samples. The particles are coated with (3-aminopropyl) triethoxysilane (APTES) for biocompatibility purposes; Fourier transform infrared spectroscopy (FTIR) and thermo-gravimetric analysis (TGA) are used for further confirmation of APTES coating. - Highlights: • La{sub 0.8}Sr{sub 0.2}MnO{sub 3} nanoparticles were synthesized via a mechanothermal route. • We report a significant reduction in the heat treatment temperature. • The Curie temperature was tuned within the therapeutic range. • The particles were coated with (3-aminopropyl) triethoxysilane for biocompatibility purposes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

New structures of Fe3S for rare-earth-free permanent magnets

We applied adaptive genetic algorithm (AGA) to search for low-energy crystal structures of Fe 3 S. A number of structures with energies lower than that of the experimentally reported Pnma and I-4 structures have been obtained from our AGA searches. These low-energy structures can be classified as layer-motif and column-motif structures. In the column-motif structures, Fe atoms self-assemble into rods with bcc type of underlying lattice, which are separated by the holes terminated by S atoms. In the layer-motif structures, the bulk Fe is broken into slabs of several layers passivated by S atoms. Magnetic properties calculations showed that the column-motif structures exhibit reasonably high uniaxial magnetic anisotropy. In addition, we examined the effect of Co doping to Fe 3 S and found magnetic anisotropy can be enhanced through Co doping.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic Proximity Effects in Iron Germanium Telluride/Platinum Heterostructures

Van der Waals (vdW) magnetic materials have attracted considerable attention for use in spintronic devices such as those controlled by spin–orbit torque (SOT). Such SOT-driven devices are typically fabricated by bringing a vdW magnet in proximity to a spin–charge conversion layer to achieve current-driven magnetization switching. Here, we show that such structures fabricated with iron germanium telluride (FGT) and platinum can exhibit emergent magnetic properties, which we attribute to magnetic proximity effects at the FGT/Pt interface. These changes manifest as increased perpendicular magnetic anisotropy and the emergence of additional magnetization reversal steps as probed by magneto-transport, with the most significant changes appearing in thinner flakes. The behavior was found to be robust and consistently appeared in samples made with crystals from different vendors. In conclusion, our results demonstrate the potential for engineering vdW spintronic systems through magnetic proximity effects.

2D magnet↗
DOE OSTI2024

Emergence of exchange bias in van der Waals magnetic alloy CrxPt1−xTe2

Abstract Cr x Pt 1− x Te 2 is a recently developed van der Waals magnetic alloy noted for its stability under ambient conditions. Here, we report the emergence of an exchange bias effect in Cr x Pt 1− x Te 2 , without typical exchange bias sources such as an adjacent antiferromagnetic layer. We find that the exchange bias is present for x = 0.45 and absent for x = 0.35, which is correlated to the presence of a Cr modulation where the Cr concentration alternates each vdW layer (modulation period of 2 layers) for x ≥ 0.4. We perform Monte Carlo simulations utilizing exchange parameters from first-principles calculations, which recreate the exchange bias in hysteresis loops of Cr 0.45 Pt 0.55 Te 2 . From our simulations, we infer the source of exchange bias to be magnetic moments locked into free energy minima that resist magnetization reversal. This work presents a way to introduce desirable magnetic properties to van der Waals magnets.

Bailey-Crandell, Ryan↗
DOE OSTI2016

Evolution of magnetism in Ru doped Na{sub 2}IrO{sub 3}

We synthesized Ru doped single crystalline samples of the honeycomb iridate material Na{sub 2}IrO{sub 3} and studied their magnetic properties using AC and DC magnetic susceptibility. The parent compound Na{sub 2}IrO{sub 3} is a spin orbit driven Mott insulator with long range order below T{sub N} = 15 K. We find that even smallest substitution of Ru changes the antiferromagnetic long range order state to a spin glass like state indicating the fragile nature of magnetism in Na2IrO3. We track the freezing temperature Tg as a function of Ru concentration and the shift of T{sub g} with frequency f of the ac modulation in AC susceptibility which is found to be very different from canonical spin-glasses like Cu-Mn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Exceptionally high magnetization of stoichiometric Y 3 Fe 5 O 12 epitaxial films grown on Gd 3 Ga 5 O 12

The saturation magnetization of Y 3 Fe 5 O 12 (YIG) epitaxial films 4 to 250 nm in thickness has been determined by complementary measurements including the angular and frequency dependencies of the ferromagnetic resonance fields as well as magnetometry measurements. The YIG films exhibit state-of-the-art crystalline quality, proper stoichiometry, and pure Fe 3+ valence state. The values of YIG magnetization obtained from all the techniques significantly exceed previously reported values for single crystal YIG and the theoretical maximum. This enhancement of magnetization, not attributable to off-stoichiometry or other defects in YIG, thus opens opportunities for tuning magnetic properties in epitaxial films of magnetic insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bi-modal particle size distribution for high energy product hybrid Nd–Fe–B—Sm–Fe–N bonded magnets

In this work, we have demonstrated high energy product bonded magnet by leveraging the variation in sizes between Nd-Fe-B and Sm-Fe-N, as well as their hard magnetic properties. The hybrid anisotropic bonded magnets contain 70 vol% of magnet powder (Dy-free Nd-Fe-B and Sm-Fe-N) and 30 vol% of nylon. The objective of the work was to create bi-modal and bi-compositional bonded magnets in which the fine (3μm) particles of Sm-Fe-N would be used to fill the voids between the bigger Nd-Fe-B (105μm) particles, thus improve packing density. The magnetic hysteresis loop did not show significant signs of decoupled interactions between the magnetic phases. It was also found that the performance of the bonded magnet was most enhanced at 1:4 ratio of Nd-Fe-B and Sm-Fe-N. At that ratio, maximum density of 5 g/cm 3 and the highest (BH) max value of 18.5 MGOe were obtained, although the intrinsic coercivity decreased, relative to the trend seen for other ratios. This work advances the opportunity to expand the use of Sm-Fe-N in bonded magnet applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Evidence for charge transfer and proximate magnetism in graphene– α – RuCl 3 heterostructures

We report a study of electronic transport in van der Waals heterostructures composed of flakes of the antiferromagnetic Mott insulator α – RuCl 3 placed on top of monolayer graphene Hall bars. While the zero-field transport shows a strong resemblance to that of isolated graphene, we find a consistently p -type Hall effect suggestive of multiband conduction, along with a nonmonotonic and gate-voltage-dependent excursion of the resistivity at low temperatures that is reminiscent of transport in the presence of a magnetic phase transition. We interpret these data as evidence for charge transfer from graphene to α – RuCl 3 in an inhomogeneous device yielding both highly and lightly doped regions of graphene, while the latter shows a particular sensitivity to magnetism in the α – RuCl 3 . Thus proximity to graphene is a means to access magnetic properties of thin layers of magnetic insulators.

2-dimensional systems↗
DOE OSTI2020

Stacking Domain Wall Magnons in Twisted van der Waals Magnets

In this report using bilayer CrI 3 as an example, we demonstrate that stacking domain walls in van der Waals magnets can host one-dimensional (1D) magnon channels, which have lower energies than bulk magnons. Interestingly, some magnon channels are hidden in magnetically homogeneous background and can only be inferred with the knowledge of stacking domain walls. Compared to 1D magnons confined in magnetic domain walls, 1D magnons in stacking domain walls are more stable against external perturbations. We show that the relaxed moiré superlattices of small-angle twisted bilayer CrI 3 is a natural realization of stacking domain walls and host interconnected moiré magnon network. Our Letter reveals the importance of stacking domain walls in understanding magnetic properties of van der Waals magnets and extends the scope of stacking engineering to magnetic dynamics.

2-dimensional system↗
DOE OSTI2019

Hydration of gadolinium oxide ( Gd O x ) and its effect on voltage-induced Co oxidation in a Pt / Co / Gd O x / Au heterostructure

Magneto-ionic control of magnetism has garnered great interest in recent years due to the large magnetic changes that can be induced using a relatively small voltage. One model structure for this is Pt/Co/GdO x /Au , where Co is the magnetic layer and GdO x is the ionic conductor, with the magnetic properties dependent on the oxidation state of Co. While this structure is commonly used, there is limited understanding of the effect of GdO x properties on voltage-induced magnetic changes. In this work, we show that hydration of Gd 2 O 3 to form Gd(OH) 3 is crucial for voltage-induced Co oxidation in a Pt/Co/GdO x /Au device. By examining the rate of Co oxidation in nonhydrated and hydrated devices, we conclude that H 2 O in the GdO x layer acts as an oxidant during the voltage-induced Co oxidation process. Co oxidation through this interfacial reaction process is confirmed by in situ x-ray absorption spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AL-CRADA-2025-01 Final Report: American-Made Wind Turbine Materials Recycling Prize Accelerate! Phase 2

This report summarizes the Phase 2 achievements of the Wind Turbine Materials Recycling Prize project led by Critical Materials Recycling (CMR) in partnership with Ames National Laboratory. The team demonstrated the technical feasibility and economic viability of recovering and reusing rare-earth Nd-Fe-B magnets from end-of-life (EOL) wind turbine generators. Through mechanical disassembly, demagnetization, and precision processing, magnets were harvested and characterized to assess structural, compositional, and magnetic properties. Results showed that recovered magnets performed on par with commercial-grade counterparts, enabling their integration into actuator and motor prototypes without redesign. System-level modeling and finite-element simulations validated operational performance, while Life Cycle Cost (LCC) analysis revealed up to 20% material cost savings and 2–3% reductions in overall motor system costs. Life Cycle Assessment (LCA) further confirmed substantial environmental benefits, including a ~94% reduction in global warming potential relative to virgin magnet production. The project’s success was enabled by a tightly integrated partnership between industry and national lab experts, illustrating a viable path for domestic magnet-to-magnet recycling. These findings support a scalable, circular solution for rare-earth material recovery, reducing dependence on imported critical minerals and advancing sustainable clean energy technologies.

Lograsso, Thomas [Ames Laboratory (AMES), Ames, IA↗
DOE OSTI2026

Low-Field EMR Studies of Permalloy Films and Gratings

Flat and profile-modulated permalloy films have been studied by the electron magnetic resonance (EMR) method. In addition to ferromagnetic and spin-wave resonances, the structures demonstrate low-field EMR signals of an unusual shape, which form a hysteresis loop in sweeping fields. The low-field signals are attributed to a fast reorientation of magnetic domains. The low-field EMR behavior is comparable to the behavior in magneto-dependent photovoltage previously observed in the optical experiments. The shapes of the loops and typical values of the switching fields depend on the profile modulation parameters confirming the possibility of controlling magnetic properties and the coupling of magnetic and optical effects with nanoscale geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of aluminum substitution on structural and electromagnetic properties of nanocrystalline MgCuMn ferrites

The effect of substitution of nonmagnetic Al{sup 3+} ions on the structural and electromagnetic properties were studied in nanocrystalline ferrite series of Mg{sub 0.8}Cu{sub 0.2}Al{sub x}Fe{sub 1.95-x}Mn{sub 0.05}O{sub 4} where x varies 0-0.4 in steps of 0.1. This series was synthesized by using microwave hydrothermal method. The nanocrystalline ferrite phase was observed at temperature 150°C/40 min. Synthesized powders were characterized using X-ray diffraction (XRD) and transmission electron microscopy (TEM). The synthesized powders were densified using microwave sintering method at 950°C/40 min. The sintered samples were characterized using XRD. Surface morphology was observed by using field effective scanning electron microscopy (FESEM). The electrical and magnetic properties were measured at room temperature. These results led us to interfere that the values of d.c resistivity increases and dielectric constant, initial permeability, saturation magnetization and Curie temperature were observed to be decreased with the substitution of Al{sup 3+} ions with those of Fe{sup 3+}. The low dielectric and magnetic losses and low magnetization exhibited by aluminum substituted MgCuMn ferrites makes them find applications in microwave devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗