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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Shear–Mediated Stabilization of Spin Spiral Order in Multiferroic NiI 2

Type-II multiferroicity from non-collinear spin order is recently explored in the van der Waals material NiI 2 . Despite the importance for improper ferroelectricity, the microscopic mechanism of the helimagnetic order remains poorly understood. Here, the magneto-structural phases of NiI 2 are investigated using resonant magnetic X-ray scattering (RXS) and X-ray diffraction. Two competing magnetic phases are identified. Below 60 K, an incommensurate magnetic reflection (q ≈ [0.143,0,1.49] reciprocal lattice units) is observed which exhibits finite circular dichroism in RXS, signaling the inversion symmetry-breaking helimagnetic ground state. At elevated temperature, in the non-polar phase (60 K < T < 75 K), a distinct q ≈ [0.087,0.087,1.5] magnetic order is observed, attributed to a collinear incommensurate (CI) state. The first-order CI-helix transition is concomitant with a structural transition characterized by a significant interlayer shear, which drives the helimagnetic ground state as evidenced by a mean-field Heisenberg model including interlayer exchange and its coupling to the structural distortion. Furthermore, these findings identify interlayer magneto-structural coupling as the key driver behind multiferroicity in NiI 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗
DOE OSTI2022

Layered topological semimetal GaGeTe: New polytype with non-centrosymmetric structure

GaGeTe is a layered van der Waals material composed of germanene and GaTe sublayers that has been recently predicted to be a basic Z 2 topological semimetal. To date, only one polytype of GaGeTe is known with trigonal centrosymmetric structure (α phase, space group R-3m, No. 166). Here we show that as-grown samples of GaGeTe show traces of at least another polytype with hexagonal non-centrosymmetric structure (β phase, space group P6 3 mc, No. 186). Moreover, we suggest that another bulk hexagonal polytype (γ phase, space group P-3m1, No. 164) could also be found near room conditions. Both α and β polytypes have been identified and characterized by means of X-ray diffraction and Raman scattering measurements with the support of ab initio calculations. We provide the vibrational properties of both polytypes and show that the Raman spectrum reported for GaGeTe almost forty years ago and attributed to the α phase, was, in fact, that of the secondary β phase. Additionally, we show that a Fermi resonance occurs in α-GaGeTe under non-resonant excitation conditions, but not under resonant excitation conditions. Theoretical calculations show that bulk β-GaGeTe is a non-centrosymmetric weak topological semimetal with even smaller lattice thermal conductivity than centrosymmetric bulk α-GaGeTe. In perspective, our work paves the way for the control and engineering of GaGeTe polytypes to design and implement complex van der Waals heterostructures formed by a combination of centrosymmetric and non-centrosymmetric layers of up to three different polytypes in a single material, suitable for a number of fundamental studies and technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unconventional Spintronics from Chiral Perovskites

Spintronic devices typically employ heterostructures with ferromagnets which break time-reversal symmetry and have non-vanishing magnetization. With the growing class of materials that support spin-polarized carriers, current, and excitations, it is possible to envision emerging spintronic applications that are not limited to magnetoresistance. Here, chiral perovskites with no net magnetization are considered, where the space-inversion and mirror symmetries are broken to induce chiral structure. The known importance of these perovskites is further expanded by the demonstration of the chiral-induced spin selectivity (CISS). However, the generation of the spin-polarized carriers across the interface with these chiral perovskites remains to be fully understood. These first-principles studies for 2D PbBr4-based chiral perovskites provide their electronic structure and an orbital-based symmetry analysis, which allows to establish an effective Hamiltonian to elucidate the underlying origin of their chirality. The same analysis is used for the Edelstein effect, responsible for electrical generation of the nonequilibrium spin polarization in many materials, which in chiral perovskites can be a mechanism contributing to CISS. Furthermore, by examining optical properties of chiral perovskites and the opportunity to use them to realize tunable altermagnets, another class of zero-magnetization spintronic materials, a versatile materials platform is put forth for unconventional spintronics.

14 SOLAR ENERGY↗
DOE OSTI2022

Controlling inversion disorder in a stoichiometric spinel magnet

In the study of frustrated quantum magnets, it is essential to be able to control the nature and degree of site disorder during the growth process, as many measurement techniques are incapable of distinguishing between site disorder and frustration-induced spin disorder. Pyrochlore-structured spinel oxides can serve as model systems of geometrically frustrated three-dimensional quantum magnets; however, the nature of the magnetism in one well-studied spinel, ZnFe 2 O 4 , remains unclear. Here, we demonstrate simultaneous control of both stoichiometry and inversion disorder in the growth of ZnFe 2 O 4 single crystals, directly yielding a revised understanding of both the collective spin behavior and lattice symmetry. Crystals grown in the stoichiometric limit with minimal site inversion disorder contravene all the previously suggested exotic spin phases in ZnFe 2 O 4 . Furthermore, the structure is confirmed on the F$\bar{4}$3m space group with broken inversion symmetry that induces antiferroelectricity. The effective tuning of magnetic behavior by site disorder in the presence of robust antiferroelectricity makes ZnFe 2 O 4 of special interest to multiferroic devices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2006

Suppression of Speckles at High Adaptive Correction Using Speckle Symmetry

Focal-plane speckles set important sensitivity limits on ground- or space-based imagers and coronagraphs that may be used to search for faint companions, perhaps ultimately including exoplanets, around stars. As speckles vary with atmospheric fluctuations or with drifting beamtrain aberrations, they contribute speckle noise proportional to their full amplitude. Schemes to suppress speckles are thus of great interest. At high adaptive correction, speckles organize into species, represented by algebraic terms in the expansion of the phase exponential, that have distinct spatial symmetry, even or odd, under spatial inversion. Filtering speckle patterns by symmetry may eliminate a disproportionate fraction of the speckle noise while blocking (only) half of the image signal from the off-axis companion being sought. The fraction of speckle power and hence of speckle noise in each term will vary with degree of correction, and so also will the net symmetry in the speckle pattern.

atmospheric turbulence↗
DOE OSTI2025

Broken symmetries associated with a Kagome chiral charge order

Chirality, or handedness, is ubiquitous in science, from cell biology to physics, and in condensed matter can underlie exotic phases such as chiral charge density waves and chiral superconductivity. However, detecting subtle broken symmetries that define such states is challenging, leading to debate and controversy. Here, using second-order optical response, we reveal the broken symmetries of a chiral charge density wave in the Kagome lattice KV 3 Sb 5 . Polarization-dependent mid-infrared photocurrent microscopy uncovers a longitudinal, helicity-dependent photocurrent associated with the charge order, indicating broken inversion and mirror symmetries. These findings, supported by theoretical analysis, directly establish the intrinsic chiral nature of the ordered state. Moreover, the absence of a circular photogalvanic effect perpendicular to the incident light imposes stringent constraints on the point-group symmetries. Our study not only visualizes the chiral nature of the Kagome charge order, but also highlights the nonlinear photogalvanic effect as a sensitive probe for detecting subtle symmetry breakings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Non-invertible Symmetries and their Applications (Final Report)

Symmetries have long been a staple of theoretical physics. Recent developments have led to extensions of the notion of symmetry to so-called generalized symmetries, a particularly interesting class of which are non-invertible symmetries. Whereas traditional symmetries form a group—a mathematical structure capturing the intuition that the composition of two symmetry transformations is another symmetry transformation, and that every symmetry transformation can be undone by an inverse transformation—non-invertible symmetries have the interesting property that they do not form a group. The current award was used to pursue the study of non-invertible symmetries, focusing on both their mathematical framework and physical applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Bicircular Light Floquet Engineering of Magnetic Symmetry and Topology and Its Application to the Dirac Semimetal Cd 3 As 2

Here, we show that bicircular light (BCL) is a versatile way to control magnetic symmetries and topology in materials. The electric field of BCL, which is a superposition of two circularly polarized light waves with frequencies that are integer multiples of each other, traces out a rose pattern in the polarization plane that can be chosen to break selective symmetries, including spatial inversion. Using a realistic low-energy model, we theoretically demonstrate that the three-dimensional Dirac semimetal Cd 3 As 2 is a promising platform for BCL Floquet engineering. Without strain, BCL irradiation induces a transition to a noncentrosymmetric magnetic Weyl semimetal phase with tunable energy separation between the Weyl nodes. In the presence of strain, we predict the emergence of a magnetic topological crystalline insulator with exotic unpinned surface Dirac states that are protected by a combination of twofold rotation and time reversal (2') and can be controlled by light.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Linear and nonlinear optical responses in the chiral multifold semimetal RhSi

Chiral topological semimetals are materials that break both inversion and mirror symmetries. They host interesting phenomena such as the quantized circular photogalvanic effect (CPGE) and the chiral magnetic effect. In this work, we report a comprehensive theoretical and experimental analysis of the linear and nonlinear optical responses of the chiral topological semimetal RhSi, which is known to host multifold fermions. We show that the characteristic features of the optical conductivity, which display two distinct quasi-linear regimes above and below 0.4 eV, can be linked to excitations of different kinds of multifold fermions. The characteristic features of the CPGE, which displays a sign change at 0.4 eV and a large non-quantized response peak of around 160 μA/V 2 at 0.7 eV, are explained by assuming that the chemical potential crosses a flat hole band at the Brillouin zone center. Our theory predicts that, in order to observe a quantized CPGE in RhSi, it is necessary to increase the chemical potential as well as the quasiparticle lifetime. More broadly, our methodology, especially the development of the broadband terahertz emission spectroscopy, could be widely applied to study photogalvanic effects in noncentrosymmetric materials and in topological insulators in a contact-less way and accelerate the technological development of efficient infrared detectors based on topological semimetals.

Materials Science↗
DOE OSTI2019

Quantum material topology via defect engineering

Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth . Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~ 250 Ω - 1 cm - 1 . We predict a large Curie temperature ( T c ) of 62 K even at 3.3 % doping, with both T c and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A room temperature polar magnetic metal

The emergence of long-range magnetic order in noncentrosymmetric compounds has stimulated interest in the possibility of exotic spin transport phenomena and topologically protected spin textures for applications in next-generation spintronics. Polar magnets, with broken symmetries of spatial inversion and time reversal, usually host chiral spin textures. This work reports on a wurtzite-structure polar magnetic metal, identified as AA'-stacked (Fe 0.5 Co 0.5 ) 5 GeTe 2 , which exhibits a Néel-type skyrmion lattice as well as a Rashba-Edelstein effect at room temperature. Atomic resolution imaging of the structure reveals a structural transition as a function of Co-substitution, leading to the emergence of the polar phase at 50% Co. We report this discovery reveals an unprecedented layered polar magnetic system for investigating intriguing spin topologies, and it ushers in a promising new framework for spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Imaging Polarity in Two Dimensional Materials by Breaking Friedel's Law

Friedel's law guarantees an inversion-symmetric diffraction pattern for thin, light materials where a kinematic approximation or a single-scattering model holds. Typically, breaking Friedel symmetry is ascribed to multiple scattering events within thick, non-centrosymmetric crystals. However, two-dimensional (2D) materials such as a single monolayer of MoS 2 can also violate Friedel's law, with unexpected contrast between conjugate Bragg peaks. Here, we show analytically that retaining higher order terms in the power series expansion of the scattered wavefunction can describe the anomalous contrast between hkl and $\bar{hkl}$ peaks that occurs in 2D crystals with broken in-plane inversion symmetry. These higher-order terms describe multiple scattering paths starting from the same atom in an atomically thin material. Furthermore, 2D materials containing heavy elements, such as WS 2 , always act as strong phase objects, violating Friedel's law no matter how high the energy of the incident electron beam. Experimentally, this understanding can enhance diffraction-based techniques to provide rapid imaging of polarity, twin domains, in-plane rotations, or other polar textures in 2D materials.

2D materials↗
DOE OSTI2025

Investigating Np(VI) Nitrate Speciation Control through Temperature and Optical Spectroscopy

Numerous areas of nuclear processing, such as radioisotope production, nuclear waste remediation, and separations, depend upon the speciation of f-elements in the solution state. However, fundamental knowledge of the actinides─particularly Np─lags behind most of the elements on the periodic table. Despite the importance of Np(VI) chemistry in separations and nuclear processing, its speciation in HNO 3 remains uncertain. This work addresses some of these gaps by investigating the effect of HNO 3 concentration and temperature on the spectra and speciation of the Np(VI) nitrate system. Six samples of Np in 1 to 10 M HNO 3 were prepared and treated with (NH 4 ) 2 [Ce(NO 3 ) 6 ] to stabilize the hexavalent oxidation state. The absorbance spectrum of the 10 M HNO 3 is drastically different from the spectra of the other samples; the 10 M spectrum indicates coordination of nitrate ligands to the Np(VI)O 2 2+ ion to form a complex with high symmetry. Additionally, absorbance spectra were recorded over the temperature range of 15 to 40 °C, and systematic increases and decreases in certain spectral features of the ultraviolet–visible (UV–vis)–near-infrared (NIR) spectra are present in the spectra. The difference in spectral features suggests that Np(VI) nitrate speciation depends on temperature. Dilution studies of this sample were monitored with UV–vis–NIR and Raman spectroscopies. Spectral data indicate the presence of multiple complexes with different symmetries, including a high-symmetry complex with an inversion center. As samples are diluted and aquo ligands replace nitrate ligands bound to the Np(VI) neptunyl cation, changes in spectroscopic signals indicate a decrease in the high-symmetry nitrate complex and an increase in the lower-symmetry aquo complex. Additionally, the Raman band associated with the Np(VI)O 2 2+ symmetric stretch broadens with dilution and is fitted with two peaks. These peaks are assigned to Np(VI) aquo and nitrato complexes, indicating that this vibrational mode is sensitive to the coordination environment of the Np(VI) neptunyl cation and that contributions from these two Np(VI) complexes can be distinguished. This unique experimental data could be used to advance computational models describing the electronic transitions of complex actinyl ions.

Absorption↗
DOE OSTI2020

Vector potential and surface magnetic field in magnetoelectric antiferromagnetic materials

A general formula for the average vector potential of bulk periodic systems is proposed and shown to set the boundary conditions at magnetic interfaces. Here, for antiferromagnetic materials, the study reveals a unique relation between the macroscopic potential and the orientation-dependent magnetic quadrupole as a result of the different crystalline and magnetic symmetries. In particular, at surfaces and interfaces of a truncated bulk without inversion and time-reversal symmetries, the average vector potential exhibits a discontinuity which results in an interfacial magnetic field. In general, however, due to the surface and interface electronic and atomic relaxations, additional magnetization may result. For the experimentally observed magnetoelectric antiferromagnets, in particular, our symmetry analysis suggests that the relaxation effects could well be a system response to the presence of such a potential discontinuity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗