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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Phonons and phase symmetries in bulk CrCl 3 from scattering measurements and theory

Phonon-derived behaviors are important indicators of novel phenomena in transition metal trihalides, including spin liquid behavior, two-dimensional magnetism, and spin-lattice coupling. However, phonons and their dependence on spin structure and excitations have not been adequately explored. In this work, we probe and critically examine the vibrational properties of the prototype ferromagnetic honeycomb lattice material CrCl 3 using inelastic neutron scattering and density functional theory. We demonstrate that magnetic and van der Waals interactions are essential to describing the structure and phonons in CrCl 3 ; however, the specific spin configuration is unimportant. Further, this provides context for understanding thermal transport measurements as governed by dynamical spin-lattice couplings. More importantly, we introduce an efficient dynamic method that exploits translational symmetries in large conventional unit cells that generates insights into phonon dispersions, interactions, and measured spectra in terms of quantum phase interference conditions. This work opens new avenues for understanding phonons in layered magnets and more generally in conventional cell geometries of a variety of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermal and Magnetic Field Switching in a Two-Step Hysteretic Mn III Spin Crossover Compound Coupled to Symmetry Breakings

In this work, a Mn III spin crossover complex with atypical two-step hysteretic thermal switching at 74 K and 84 K shows rich structural–magnetic interplay and magnetic-field-induced spin state switching below 14 T with an onset below 5 T. The spin states, structures, and the nature of the phase transitions are elucidated via X-ray and magnetization measurements. An unusual intermediate phase containing four individual sites, where 1\4 are in a pure low spin state, is observed. The splitting of equivalent sites in the high temperature phase into four inequivalent sites is due to a structural reorganization involving a primary and a secondary symmetry-breaking order parameter that induces a crystal system change from orthorhombic→monoclinic and a cell doubling. Further cooling leads to a reconstructive phase transition and a monoclinic low-temperature phase with two inequivalent low-spin sites. The coupling between the order parameters is identified in the framework of Landau theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Atomic dynamics in 𝑀⁢Cr⁢𝑋 2 (𝑀=Ag, Cu; 𝑋 = S, Se) across magnetic and superionic transitions

Here, a systematic study of atomic dynamics and thermal properties of the family of layered chalcogenide compounds 𝑀⁢Cr⁢𝑋 2 (𝑀= Ag, Cu; 𝑋 = S, Se) was performed, including neutron and x-ray scattering, thermal characterization, and first-principles simulations. In all compounds, we observe a breakdown of specific phonon modes across the superionic phase transition, for phonons whose eigenvectors exhibit large contributions of mobile ions. In particular, the nondispersive portions of transverse acoustic (TA) branches at short-wavelengths and the low-energy optical phonons with large contributions from Ag + or Cu + become severely damped in the superionic phase. However, well-defined quasiparticles persist in the superionic state for long-wavelength TA phonons. In the case of AgCrS 2 , the coupling of lattice dynamics with its antiferromagnetic transition was also investigated. The magnetic ordering couples with the monoclinic–rhombohedral structural transition, and the Cr 3+ spin arrangement strongly affects the phonon dispersions. We qualitatively reproduce the magnetic and nuclear components of the INS measurement for antiferromagnetic AgCrS 2 by combining models of spin-waves and spin-polarized first-principles phonon simulations. Quasielastic magnetic fluctuations persist in the paramagnetic phase up to high temperature, but are clearly distinguished from the nuclear component through their momentum dependence. Finally, we report measurements of the thermal properties of the selenide compounds and find good agreement with our DFT simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Characterization of dot-specific and tunable effective g factors in a GaAs/AlGaAs double quantum dot single-hole device

Difference in g factors in multidot structures can form the basis of dot-selective spin manipulation under global microwave irradiation. Here employing electric dipole spin resonance facilitated by strong spin-orbit interaction (SOI), we observe differences in the extracted values of the single-hole effective g factors of the constituent quantum dots of a GaAs/AlGaAs double quantum dot device at the level of ~ 5 %–10%. We examine the continuous change in the hole g factor with electrical detuning over a wide range of interdot tunnel couplings and for different out-of-plane magnetic fields. The observed tendency of the quantum dot effective g factors to steadily increase on decreasing the interdot coupling or on increasing the magnetic field is attributed to the impact on the SOI of changing the dot confinement potential and heavy-hole light-hole mixing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

The physics potential of a reactor neutrino experiment with Skipper-CCDs: searching for new physics with light mediators

In this work, we explore the sensitivity to new physics of the recently proposed vIOLETA experiment: a 10 kg Skipper Charged Coupled Device detector deployed 12 meters away from a commercial nuclear reactor core. We investigate two broad classes of models which benefit from the very low energy recoil threshold of these detectors, namely neutrino magnetic moments and light mediators coupled to neutrinos and quarks or electrons. We find that this experimental setup is very sensitive to light, weakly coupled new physics, and in particular that it could probe potential explanations of the event excess observed in XENON1T. We also provide a detailed study on the dependence of the sensitivity on the experimental setup assumptions and on the neutrino flux systematic uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Magnetic field effects on the quantum spin liquid behaviors of NaYbS 2

Spin-orbit coupling is an important ingredient to regulate the many-body physics, especially for many spin liquid candidate materials such as rare-earth magnets and Kitaev materials. The rare-earth chalcogenides NaYbCh 2 (Ch = O, S, Se) is a congenital frustrating system to exhibit the intrinsic landmark of spin liquid by eliminating both the site disorders between Na + and Yb 3+ ions with the big ionic size difference and the Dzyaloshinskii-Moriya interaction with the perfect triangular lattice of the Yb 3+ ions. The temperature versus magnetic-field phase diagram is established by the magnetization, specific heat, and neutron-scattering measurements. Notably, the neutron diffraction spectra and the magnetization curve might provide microscopic evidence for a series of spin configuration for in-plane fields, which include the disordered spin liquid state, 120° antiferromagnet, and one-half magnetization state. Furthermore, the ground state is suggested to be a gapless spin liquid from inelastic neutron scattering, and the magnetic field adjusts the spin orbit coupling. Therefore, the strong spin-orbit coupling in the frustrated quantum magnet substantially enriches low-energy spin physics. This rare-earth family could offer a good platform for exploring the quantum spin liquid ground state and quantum magnetic transitions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

A comparison of the geomagnetic ap index with fluctuations in B and V - Mariner 5

Mariner 5 data for the interplanetary magnetic field and the solar wind velocity are compared with terrestrial ap values for the period from June 15, to August 22, 1967. It is concluded that fluctuations in the interplanetary magnetic field are more closely coupled to geomagnetic activity as measured with the ap index than are fluctuations in the solar wind velocity. During periods of high-level activity, the data support the Dessler and Walters (1964) model where the magnetic field is the primary causal agent of geomagnetic activity.

Jones, D. E.↗
DOE OSTI2023

Magnetic Tilt Effect on Externally Driven Electromagnetic Ion Cyclotron (EMIC) Waves

Abstract We examine coupling of fluctuations in the solar wind with electromagnetic ion cyclotron (EMIC) waves in the magnetosphere using an advanced full‐wave simulation code, Petra‐M. Dipole tilt dramatically affects the coupling process. While very little wave power can reach the inner magnetosphere without tilt effects, a tilted dipole field dramatically increases the efficiency of the coupling process. Solar wind fluctuations incident at high magnetic latitude effectively reaches the ground along the field line and mode‐convert to linearly polarized field‐aligned propagating waves at the Alfvén and IIH resonances. Therefore, solar wind compressions efficiently drive linearly polarized EMIC waves when the dipole angle is tilted toward or away from the Sun‐Earth direction.

58 GEOSCIENCES↗
DOE OSTI2020

Enhanced spin-triplet pairing in magnetic junctions with s -wave superconductors

A common path to superconducting spintronics, Majorana fermions, and topologically protected quantum computing relies on spin-triplet superconductivity. While naturally occurring spin-triplet pairing is elusive, and even common spin-triplet candidates, such as Sr 2 RuO 4 , support alternative explanations, proximity effects in heterostructures can overcome these limitations. It is expected that robust spin-triplet superconductivity in magnetic junctions should rely on highly spin-polarized magnets or complex magnetic multilayers. Instead, we predict that the interplay of interfacial spin-orbit coupling and the barrier strength in simple magnetic junctions, with only a small spin polarization and s -wave superconductors, can lead to nearly complete spin-triplet superconducting proximity effects. This peculiar behavior arises from an effective perfect transparency: interfacial spin-orbit coupling counteracts the native potential barrier for states of a given spin and wave vector. We demonstrate that the enhanced spin-triplet regime is characterized by a huge increase in conductance magnetoanisotropy, orders of magnitude larger than in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Molecular NMR shieldings, J -couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations

This paper reports and benchmarks a new implementation of nuclear magnetic resonance shieldings, magnetizabilities, and J-couplings for molecules within semilocal density functional theory, based on numeric atom-centered orbital (NAO) basis sets. NAO basis sets are attractive for the calculation of these nuclear magnetic resonance (NMR) parameters because NAOs provide accurate atomic orbital representations especially near the nucleus, enabling high-quality results at modest computational cost. Moreover, NAOs are readily adaptable for linear scaling methods, enabling efficient calculations of large systems. Here, the paper has five main parts: (1) It reviews the formalism of density functional calculations of NMR parameters in one comprehensive text to make the mathematical background available in a self-contained way. (2) The paper quantifies the attainable precision of NAO basis sets for shieldings in comparison to specialized Gaussian basis sets, showing similar performance for similar basis set size. (3) The paper quantifies the precision of calculated magnetizabilities, where the NAO basis sets appear to outperform several established Gaussian basis sets of similar size. (4) The paper quantifies the precision of computed J-couplings, for which a group of customized NAO basis sets achieves precision of ~Hz for smaller basis set sizes than some established Gaussian basis sets. (5) The paper demonstrates that the implementation is applicable to systems beyond 1000 atoms in size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Field tunable magnetic transitions of CsCo 2 (MoO 4 ) 2 (OH): a triangular chain structure with a frustrated geometry

The sawtooth chain compound CsCo 2 (MoO 4 ) 2 (OH) is a complex magnetic system and here, we present a comprehensive series of magnetic and neutron scattering measurements to determine its magnetic phase diagram. The magnetic properties of CsCo 2 (MoO 4 ) 2 (OH) exhibit a strong coupling to the crystal lattice and its magnetic ground state can be easily manipulated by applied magnetic fields. There are two unique Co 2+ ions, base and vertex, with J bb and J bv magnetic exchange. The magnetism is highly anisotropic with the b-axis (chain) along the easy axis and the material orders antiferromagnetically at T N = 5 K. There are two successive metamagnetic transitions, the first at H c 1 = 0.2 kOe into a ferrimagnetic structure, and the other at H c 2 = 20 kOe to a ferromagnetic phase. Heat capacity measurements in various fields support the metamagnetic phase transformations, and the magnetic entropy value is intermediate between S = 3/2 and 1/2 states. The zero field antiferromagnetic phase contains vertex magnetic vectors (Co(1)) aligned parallel to the b-axis, while the base vectors (Co(2)) are canted by 34° and aligned in an opposite direction to the vertex vectors. The spins in parallel adjacent chains align in opposite directions, creating an overall antiferromagnetic structure. Further, at a 3 kOe applied magnetic field, adjacent chains flip by 180° to generate a ferrimagnetic phase. An increase in field gradually induces the Co(1) moment to rotate along the b-axis and align in the same direction with Co(2) generating a ferromagnetic structure. The antiferromagnetic exchange parameters are calculated to be J bb = 0.028 meV and J bv = 0.13 meV, while the interchain exchange parameter is considerably weaker at J ch = (0.0047/N ch ) meV. Our results demonstrate that the CsCo 2 (MoO 4 ) 2 (OH) is a promising candidate to study new physics associated with sawtooth chain magnetism and it encourages further theoretical studies as well as the synthesis of other sawtooth chain structures with different magnetic ions.

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

Integrated polarization-free Bragg filters with subwavelength gratings for photonic sensing

We present polarization-free Bragg filters having subwavelength gratings (SWGs) in the lateral cladding region. This Bragg design expands modal fields toward upper cladding, resulting in enhanced light interaction with sensing analytes. Two device configurations are proposed and examined, one with index-matched coupling between transverse electric (TE) and transverse magnetic (TM) modes and the other one with hybrid-mode (HM) coupling. Both configurations introduce a strong coupling between two orthogonal modes (either TE-TM or HM 1 -HM 2 ) and rotate the polarization of the input wave through Bragg reflection. The arrangements of SWGs help to achieve two configurations with different orthogonal modes, while expanding modal profiles toward the upper cladding region. Our proposed SWG-assisted Bragg gratings with polarization independency eliminate the need for a polarization controller and effectively tailor the modal properties, enhancing the potential of integrated photonic sensing applications.

Optics↗
DOE OSTI2020

Reversible magnetism transition at ferroelectric oxide heterointerface

Oxide heterointerface is a platform to create unprecedented two-dimensional electron gas, superconductivity and ferromagnetism, arising from a polar discontinuity at the interface. In particular, the ability to tune these intriguing effects paves a way to elucidate their fundamental physics and to develop novel electronic/magnetic devices. Here, we report for the first time that a ferroelectric polarization screening at SrTiO 3 /PbTiO 3 interface is able to drive an electronic construction of Ti atom, giving rise to room-temperature ferromagnetism. Surprisingly, such ferromagnetism can be switched to antiferromagnetism by applying a magnetic field, which is reversible. A coupling of itinerant electrons with local moments at interfacial Ti 3d orbital was proposed to explain the magnetism. The localization of the itinerant electrons under a magnetic field is responsible for the suppression of magnetism. These findings provide new insights into interfacial magnetism and their control by magnetic field relevant interfacial electrons promising for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Domain-wall magnetoelectric coupling in multiferroic hexagonal YbFeO 3 films

Electrical modulation of magnetic states in single-phase multiferroic materials, using domain-wall magnetoelectric (ME) coupling, can be enhanced substantially by controlling the population density of the ferroelectric (FE) domain walls during polarization switching. In this work, we investigate the domain-wall ME coupling in multiferroic h-YbFeO 3 thin films, in which the FE domain walls induce clamped antiferromagnetic (AFM) domain walls with reduced magnetization magnitude. Simulation according to the phenomenological theory indicates that the domain-wall ME effect is dramatically enhanced when the separation between the FE domain walls shrinks below the characteristic width of the clamped AFM domain walls during the ferroelectric switching. Experimentally, we show that while the magnetization magnitude remains same for both the positive and the negative saturation polarization states, there is evidence of magnetization reduction at the coercive voltages. These results suggest that the domain-wall ME effect is viable for electrical control of magnetization.

42 ENGINEERING↗
DOE OSTI2020

Understanding the origin of magneto-crystalline anisotropy in pure and Fe/Si substituted SmCo 5

In this paper, we report magneto-crystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin-orbit coupling. Si substitution substantially reduces both the uniaxial magnetic anisotropy and the magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with a limited chemical stability. The magnetic hardness of the SmCo5 is governed by the Sm 4f localized orbital contribution. The 4f density of states (DOS) becomes flat and split with the substitution of Co (2c) with Si/Fe atoms, except with the Fe substitution at 3 g sites. It is also confirmed that Si substitution favors the thermodynamic stability on contrary to the diminished magnetic and anisotropic effects in SmCo5 at either sites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ultranarrow electroluminescence from magnetic excitons in the van der Waals antiferromagnetic semiconductor NiPS 3

Electrically driven light emission from two-dimensional (2D) semiconducting materials has enabled numerous optoelectronic technologies, including light-emitting diodes, solid-state lasers, and single-photon sources for quantum communication. Here we report ultranarrow electroluminescence from the magnetic excitonic state of the van der Waals antiferromagnetic semiconductor NiPS 3 . This electroluminescence is enabled by the fabrication of gate-tunable NiPS 3 devices that remain electrically conductive below the antiferromagnetic ordering temperature of 155 K, ultimately allowing field-effect mobilities of 1.3 cm 2 V –1 s –1 and 4.5 cm 2 V –1 s –1 to be directly measured at room temperature and 7 K, respectively. By applying a high-frequency square wave voltage to the gate electrode of the resulting field-effect transistors, electroluminescence is capacitively induced from the magnetic excitons of NiPS 3 . Due to the coupling of these excitons with the underlying NiPS 3 antiferromagnetic order, the electroluminescence has an ultranarrow linewidth of 1 meV and a high degree of linear polarization (ρ = 0.78). In addition to facilitating fundamental studies of the coupling between spin states and excitons in van der Waals magnetic semiconductors, this work will accelerate the development of emerging 2D opto-spintronic applications.

two-dimensional materials↗