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DOE OSTI2025

Strength, deformation, and the fcc–hcp phase transition in condensed Kr and Xe to the 100 GPa pressure range

The rare gas solids exhibit systematic differences in crystal structure, phase transition conditions, bond strength, and other physical properties. The physical properties of heavy rare gas solids krypton and xenon are modified by the martensitic phase transition from face-centered cubic to hexagonal close packed structure over a broad pressure range. Crystal structure, strength, and plastic deformation of krypton and xenon have been investigated at 300 K using compression in the diamond-anvil cell with synchrotron angle-dispersive x-ray diffraction and complementary ruby fluorescence spectroscopy for Xe. Stacking faults indicative of the fcc–hcp phase transition are observed at pressures at and above 1.23 ± 0.05 and 1.9 ± 0.6 GPa in Kr and Xe, respectively. The transition remains incomplete in both solids to pressures greater than 100 GPa. Strength determined from stress measurements in Pt and ruby standards at pressures up to 111 GPa and complemented by observations of strain and texture measurements obtained by x-ray diffraction in the radial geometry to 100 GPa indicates similar or higher strength than Ar at all conditions, with significant stiffening at 15–20 GPa. Radial diffraction data reveal the persistence of broad highly textured fcc diffraction lines to 101 GPa in Xe, suggesting that the axial measurements may underestimate the metastable persistence of the fcc phase due to biased sampling of hcp crystallites resulting from preferred crystallite orientation. Kr and Xe are compared with He, Ne, and Ar for a systematic understanding of physical properties and phase equilibria of rare gas solids.

Compressive stress↗

DOE OSTI2025

Femtosecond temperature measurements of laser-shocked copper deduced from the intensity of the x-ray thermal diffuse scattering

We present 50-fs, single-shot measurements of the x-ray thermal diffuse scattering (TDS) from copper foils that have been shocked via nanosecond laser ablation up to pressures above ∼135 GPa. We hence deduce the x-ray Debye–Waller factor, providing a temperature measurement. The targets were laser-shocked with the DiPOLE 100-X laser at the High Energy Density endstation of the European X-ray Free-Electron Laser. Single x-ray pulses, with a photon energy of 18 keV, were scattered from the samples and recorded on Varex detectors. Despite the targets being highly textured (as evinced by large variations in the elastic scattering) and with such texture changing upon compression, the absolute intensity of the azimuthally averaged inelastic TDS between the Bragg peaks is largely insensitive to these changes, and allowing for both Compton scattering and the low-level scattering from a sacrificial ablator layer provides a reliable measurement of $T/Θ^2_D$, where Θ D is the Debye temperature. We compare our results with the predictions of the SESAME 3336 and LEOS 290 equations of state for copper and find good agreement within experimental errors. We, thus, demonstrate that single-shot temperature measurements of dynamically compressed materials can be made via thermal diffuse scattering of XFEL radiation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

A simple variant selection in stress-driven martensitic transformation

Significance Variant selection plays an important role during martensitic transformations in both metals and oxides. Due to its great effects on the crystallographic texture, it has received a great deal of attention in fields of physics, material science, and even Earth science. Previously, most studies focused on transitions in metals induced by temperature. Here, we investigate more complex oxides structures during the pressure/stress-driven martensitic transformation and find a very simple variant selection in cubic/orthorhombic Mn 2 O 3 . The high-pressure orthorhombic phase inherits texture from the low-pressure cubic phase. Only one of the six cubic {110} planes becomes the orthorhombic (100) plane: the one perpendicular to the compression direction. This will become a reference to demonstrate the variant selection behavior under high pressure.

42 ENGINEERING↗

DOE OSTI2026

Symmetry-protected topological polarons

Emergent quasiparticles in solids often exhibit unique topological properties as a result of the complex interplay between charge, orbital, spin, and lattice degrees of freedom. Among these quasiparticles, the polaron occupies a special place as the first known manifestation of the interaction between a fermion and a boson field. While polarons have been investigated for almost a century, whether these quasiparticles exhibit topological properties and why remain open questions. Here, we establish the universal symmetry principles governing the topology of polar textures in large polarons. Using a group-theoretic analysis, we identify four distinct classes of polar textures in time-reversal-invariant systems, and we show that they carry integer topological charges. We validate this classification by performing state-of-the-art first-principles calculations of materials representative of each class. For these materials, we compute the fingerprints of polaron topology in Huang diffuse scattering and propose ultrafast electron and X-ray scattering experiments to detect these quasiparticles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Primordial magnetic fields from self-ordering scalar fields

A symmetry-breaking phase transition in the early universe could have led to the formation of cosmic defects. Because these defects dynamically excite not only scalar and tensor type cosmological perturbations but also vector type ones, they may serve as a source of primordial magnetic fields. In this study, we calculate the time evolution and the spectrum of magnetic fields that are generated by a type of cosmic defects, called global textures, using the non-linear sigma (NLSM) model. Based on the standard cosmological perturbation theory, we show, both analytically and numerically, that a vector-mode relative velocity between photon and baryon fluids is induced by textures, which inevitably leads to the generation of magnetic fields over a wide range of scales. We find that the amplitude of the magnetic fields is given by B∼10{sup −9}((1+z)/10{sup 3}){sup −2.5}(v/m{sub pl}){sup 2}(k/Mpc{sup −1}){sup 3.5}/√N Gauss in the radiation dominated era for k∼< 1 Mpc{sup −1}, with v being the vacuum expectation value of the O(N) symmetric scalar fields. By extrapolating our numerical result toward smaller scales, we expect that B∼ 10{sup −14.5}((1+z)/10{sup 3}){sup 1/2}(v/m{sub pl}){sup 2}(k/Mpc{sup −1}){sup 1/2}/√N Gauss on scales of k∼> 1 Mpc{sup −1} at redshift 0z∼> 110. This might be a seed of the magnetic fields observed on large scales today.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Enhanced absorption of thin-film photovoltaic cells using an optical cavity

We show here via numerical simulations that the absorption and solar energy conversion efficiency of a thin-film photovoltaic (PV) cell can be significantly enhanced by embedding it into an optical cavity. A reflective hemi-ellipsoid with an aperture for sunlight placed over a tilted PV cell reflects unabsorbed photons back to the cell, allowing for multiple opportunities for absorption. Ray tracing simulations predict that with the proposed cavity a textured thin-film silicon cell can exceed the Yablonovitch (Lambertian) limit for absorption across a broad wavelength range, while the performance of the cavity-embedded planar PV cell approaches that of the cell with the surface texturing.

14 SOLAR ENERGY↗

DOE OSTI2015

Dominant plant taxa predict plant productivity responses to CO 2 enrichment across precipitation and soil gradients

The Earth’s atmosphere will continue to be enriched with carbon dioxide (CO 2 ) over the coming century. Carbon dioxide enrichment often reduces leaf transpiration, which in water-limited ecosystems may increase soil water content, change species abundances and increase the productivity of plant communities. The effect of increased soil water on community productivity and community change may be greater in ecosystems with lower precipitation, or on coarser-textured soils, but responses are likely absent in deserts. We tested correlations among yearly increases in soil water content, community change and community plant productivity responses to CO 2 enrichment in experiments in a mesic grassland with fine- to coarse-textured soils, a semi-arid grassland and a xeric shrubland. We found no correlation between CO 2 -caused changes in soil water content and changes in biomass of dominant plant taxa or total community aboveground biomass in either grassland type or on any soil in the mesic grassland (P > 0.60). Instead, increases in dominant taxa biomass explained up to 85% of the increases in total community biomass under CO 2 enrichment. The effect of community change on community productivity was stronger in the semi-arid grassland than in the mesic grassland,where community biomass change on one soil was not correlated with the change in either the soil water content or the dominant taxa. No sustained increases in soil water content or community productivity and no change in dominant plant taxa occurred in the xeric shrubland. Thus, community change was a crucial driver of community productivity responses to CO 2 enrichment in the grasslands, but effects of soil water change on productivity were not evident in yearly responses to CO 2 enrichment. In conclusion, future research is necessary to isolate and clarify the mechanisms controlling the temporal and spatial variations in the linkages among soil water, community change and plant productivity responses to CO 2 enrichment.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Testing the Froggatt-Nielsen mechanism with lepton flavor and number violating processes

The Froggatt-Nielsen (FN) mechanism offers an elegant explanation for the observed masses and mixings of Standard Model fermions. In this work, we systematically study FN models in the lepton sector, identifying a broad range of charge assignments (“textures”) that naturally yield viable masses and mixings for various neutrino mass generation mechanisms. Using these textures, we consider higher-dimensional operators consistent with a FN origin and find that natural realizations predict distinct patterns in lepton flavor- and number-violating observables. For Dirac and Majorana neutrinos, FN-related correlations can lead to detectable rates of charged lepton flavor violation at next-generation low-energy experiments. Majorana and type-I seesaw models predict measurable rates of neutrinoless double beta decay. Determination of inverted neutrino mass ordering would exclude the Dirac neutrino FN scenario. Only a small minority of purely leptonic FN models predict detectable flavor violation at future muon colliders, though it is possible that a combined analysis with the quark sector will reveal motivated signals. These findings highlight the power of the FN mechanism to link neutrino mass generation to testable leptonic observables, offering new pathways for the experimental exploration of lepton number and underscoring the importance of next-generation low-energy probes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Magnetic switching in Weyl semimetal-superconductor heterostructures

Here, we present a switching mechanism that utilizes the proximity coupling between the surface spin texture of a Weyl semimetal and a superconductor in a Weyl semimetal-superconductor Weyl semimetal trilayer heterostructure. We show that the superconductivity in the middle layer can be fully suppressed by the surface spin texture of the Weyl semimetals in the presence of an external magnetic field, but it can be recovered again by only changing the field direction. The restoration of the middle-layer superconductivity indicates a sharp transition to a low-resistance state. This sharp switching effect, realizable using a Weyl semimetal because of its strong spin-momentum locking and surface spin polarization, is a promising avenue for novel superconducting spin-valve applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Crystal orientation dependence of interfacial magnetic anisotropy at heavy-metal/magnetic-garnet interfaces

Ferrimagnetic insulators capped with a heavy metal are becoming an increasingly interesting materials system in spintronics due to their unique ability for electrical manipulation and detection of magnetic states and spin textures via spin-orbit torques. The ability to engineer magnetic anisotropy is a powerful tool for tuning the recently discovered phenomena in these bilayers such as electrical switching or the stabilization of topological magnetic textures. Here, we observe large shifts in the magnetic anisotropy in Tm 3 Fe 5 O 13 and Y 3 Fe 5 O 12 thin films due to heavy-metal capping layers, which strongly depends on the orientation of the substrate and therefore the orientation of the epitaxial films. This work suggests large Rashba spin-orbit coupling at the metal/ferrimagneticinsulator interface, which can be engineered in spintronic devices that utilize spin-orbit torques for electrical control of the magnetization in magnetic insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Rare-earth monopnictides: Family of antiferromagnets hosting magnetic Fermi arcs

We report since the discovery of topological insulators a great deal of research effort has been devoted to magnetic topological materials, in which nontrivial spin properties can be controlled by magnetic fields, culminating in a wealth of fundamental phenomena and possible applications. The main focus was on ferromagnetic materials that can host Weyl fermions and therefore spin-textured Fermi arcs. The recent discovery of Fermi arcs and new magnetic band splitting in the antiferromagnet (AFM) NdBi has opened up new avenues for exploration. Here we show that these uncharted effects are not restricted to this specific compound, but also emerge in CeBi and NdSb when they undergo paramagnetic to AFM transition. Our data show that the Fermi arcs in NdSb have twofold symmetry, leading to strong anisotropy that may enhance effects of spin textures on transport properties. Our findings thus demonstrate that the RBi and RSb series are materials that host magnetic Fermi arcs and may be a potential platform for modern spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Giant spin transport anisotropy in magnetic topological insulators

Here, we report on exceptionally long spin transport and giant spin lifetime anisotropy in the gapped surface states of three-dimensional (3D) magnetic topological insulators (MTIs). We examine the properties of these states using the three-dimensional Fu-Kane-Mele Hamiltonian model in the presence of a magnetic exchange field. The corresponding spin textures of surface states, which are well reproduced by an effective two-band model, hint at a considerable enhancement of the lifetime of out-of-plane spins compared to in-plane spins. This is confirmed by large-scale spin transport simulations for 3D MTIs with disorder. The energy dependence of the spin lifetime anisotropy arises directly from the nontrivial spin texture of the surface states, and is correlated with the onset of the quantum anomalous Hall phase. Our findings suggest different spin filtering capabilities of the gapped surface MTI states, which could be explored by nonlocal spin valve measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Topological charge analysis of ultrafast single skyrmion creation

Magnetic skyrmions are topologically nontrivial spin textures of potential interest for future information storage applications, and for such purposes, the control and understanding of single skyrmion creation is required. As such, a scheme is analyzed to create single N&#233el-type and Bloch-type skyrmions in helimagnetic thin films utilizing the dynamical excitations induced by the Oersted field and the spin transfer torque given by a vertically injected spin-polarized current. A topological charge analysis using a lattice version of the topological charge provides insight into the locally triggered transition from a trivial to a nontrivial topological spin texture of the N&#233el or Bloch type skyrmion. The topological protection of the magnetic skyrmion is determined by the symmetric Heisenberg exchange energy. The critical switching current density is ~107 A/cm 2 , which decreases with the easy-plane type uniaxial anisotropy and thermal fluctuations. The in-plane spin polarization of the injected current performs better than out-of-plane polarization, and it provides ultrafast switching times (within 100 ps) and reliable switching outcomes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Helical Spin Order from Topological Dirac and Weyl Semimetals

In this paper, we study dynamical mass generation and the resultant helical spin orders in topological Dirac and Weyl semimetals, including the edge states of quantum spin Hall insulators, the surface states of weak topological insulators, and the bulk materials of Weyl semimetals. In particular, the helical spin textures of Weyl semimetals manifest the spin-momentum locking of Weyl fermions in a visible manner. Finally, the spin-wave fluctuations of the helical order carry electric charge density; therefore, the spin textures can be electrically controlled in a simple and predictable manner.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Tuning Perpendicular Magnetic Anisotropy by Oxygen Octahedral Rotations in ( La 1 – x Sr x MnO 3 ) / ( SrIrO 3 ) Superlattices

Here, perpendicular magnetic anisotropy (PMA) plays a critical role in the development of spintronics, thereby demanding new strategies to control PMA. Here we demonstrate a conceptually new type of interface induced PMA that is controlled by oxygen octahedral rotation. In superlattices comprised of La 1–x Sr x MnO 3 and SrIrO 3 , we find that all superlattices (0 ≤ x ≤ 1) exhibit ferromagnetism despite the fact that La 1–x Sr x MnO 3 is antiferromagnetic for x > 0.5. PMA as high as 4 × 10 6 erg/cm 3 is observed by increasing x and attributed to a decrease of oxygen octahedral rotation at interfaces. We also demonstrate that oxygen octahedral deformation cannot explain the trend in PMA. These results reveal a new degree of freedom to control PMA, enabling discovery of emergent magnetic textures and topological phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Dynamic Rashba-Dresselhaus Effect

The Rashba-Dresselhaus effect is the splitting of doubly degenerate band extrema in semiconductors, accompanied by the emergence of counterrotating spin textures and spin-momentum locking. Here we investigate how this effect is modified by lattice vibrations. We show that, in centrosymmetric nonmagnetic crystals, for which a bulk Rashba-Dresselhaus effect is symmetry-forbidden, electron-phonon interactions can induce a phonon-assisted, dynamic Rashba-Dresselhaus spin splitting in the presence of an out-of-equilibrium phonon population. In particular, we show how Rashba, Dresselhaus, or Weyl spin textures can selectively be established by driving coherent infrared-active phonons, and we perform ab initio calculations to quantify this effect for halide perovskites.

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 OSTI2022

Rashba effects in lead-free ferroelectric semiconductor [CH 3 PH 3 ]SnBr 3

Here, first-principles density functional theory computations are used to predict Rashba effects cofunctional with ferroelectricity in a recently synthesized lead-free hybrid organic-inorganic perovskite MPSnBr 3 (MP=methylphosphonium, [CH 3 PH 3 ] + ). The ground state of the material is polar monoclinic with calculated spontaneous polarization of 3.01 µC/cm 2 . It exhibits near band edges spin-splitting of up to 3.3 meV and Rashba coefficient up to 0.62 eV Å. The spin textures have different topology in the conduction and valence band, which originates from the difference in the spin-momentum coupling strengths. They occur in two orthogonal planes of the Brillouin zone and are coupled to the direction of spontaneous polarization. These features persist at a finite temperature of 293 K. At 333 K, that is above monoclinic to orthorhombic phase transition, spontaneous polarization is reduced to 0.15 µC/cm 2 , while the maximum spin splitting and Rashba coefficient reduce slightly to the value of 2.9 meV and 0.41 eV Å, respectively. The spin textures remain coupled with the polarization direction. We investigate the dependence of the aforementioned properties on the choice of computational methodology to extend the first-principles predictions to include finite temperature effects. We find that the predictions are sensitive to the methodology. Our study reveals the potential of MPSnBr 3 for low-temperature applications in spintronics and quantum computing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗