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DOE OSTI2026

Current-Driven Symmetry Breaking and Spin–Orbit Polarization in Chiral Wires

The spin dynamics of electrons in chiral molecular systems remains a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in current-carrying electrons. In this work, we employ ab initio real-time time-dependent density functional theory (rt-TDDFT) to directly simulate the interplay among charge current, spin, and orbital. This realtime tracking extends beyond perturbative treatments, and we analyze how nonequilibrium currents effectively lift the symmetry constraints of screw rotation and time-reversal symmetry. We find that the emergence of spin and orbital angular momenta is dynamically correlated with a concomitant loss of translational (linear) momentum, which we interpret as an intrinsic consequence of current-driven symmetry lowering. The implications of this mechanism for chirality-induced spin selectivity and spintronics device design are discussed.

chiral wire↗

DOE OSTI2025

BAGELS for simultaneous polarization, orbit, and optics control in electron storage rings

We present a new method for minimizing the effects of radiative depolarization in electron storage rings by use of a minimal number of special vertical orbit bumps. The bumps can be used to minimize the effects of radiative depolarization while simultaneously maintaining other common benefits of vertical orbits, e.g., transverse coupling and vertical dispersion control. Because simultaneously optimizing the large number of vertical correctors in a ring is operationally infeasible, we use dimensionality reduction to define a minimal number of the most effective groups of vertical correctors that can be optimized during operation, motivating the name “Best Adjustment Groups for ELectron Spin” (BAGELS). The method is streamlined by using suitable “basis bumps” instead of all individual vertical correctors. We define three types of basis bumps for different purposes: (i) generates no delocalized transverse coupling nor delocalized vertical dispersion, (ii) generates no delocalized vertical dispersion, and (iii) generates no delocalized transverse coupling. BAGELS has been essential in the design of the Electron Storage Ring (ESR) of the Electron-Ion Collider (EIC) and will be beneficial for any polarized electron ring, including FCC-ee. HERA and LEP would have likely benefitted as well. We use BAGELS to significantly increase polarization in the 18 GeV EIC-ESR, beyond what is achievable with conventional methods; in the 1-IP lattice, we nearly double the asymptotic polarization, and in the 2-IP lattice, we more than triple the asymptotic polarization. We also use BAGELS to construct knobs that can be used for global coupling correction, and knobs that generate vertical emittance for beam size matching, all while having minimal impacts on the polarization and orbit/optics. Published by the American Physical Society 2025

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization. We show how the orbital dependence of self-interaction error contradicts Hund’s rules and plagues magnetocrystalline anisotropy (MA) calculations, and how analyzing DFT states that respect Hund’s rules can mitigate this issue. We benchmark MA in RCo 5 , R 2 Fe 14 B, and RFe 12 , extending prior work on RMn 6 Sn 6 , achieving excellent agreement with experiments. Additionally, we illustrate a semi-analytical perturbation approach that treats crystal fields as a perturbation in the large spin-orbit coupling limit. Using Gd-4f crystal-field splitting, this method provides a microscopic understanding of MA and enables rapid screening of high-MA materials.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Periodic Gamma-Ray Modulation of the Blazar PG 1553+113 Confirmed by Fermi-LAT and Multiwavelength Observations

A 2.1 yr periodic oscillation of the gamma-ray flux from the blazar PG 1553+113 has previously been tentatively identified in ∼7 yr of data from the Fermi Large Area Telescope. After 15 yr of Fermi sky-survey observations, doubling the total time range, we report >7 cycle gamma-ray modulation with an estimated significance of 4σ against stochastic red noise. Independent determinations of oscillation period and phase in the earlier and the new data are in close agreement (chance probability <0.01). Pulse timing over the full light curve is also consistent with a coherent periodicity. Multiwavelength new data from Swift X-Ray Telescope, Burst Alert Telescope, and UVOT, and from KAIT, Catalina Sky Survey, All-Sky Automated Survey for Supernovae, and Owens Valley Radio Observatory ground-based observatories as well as archival Rossi X-Ray Timing Explorer satellite-All Sky Monitor data, published optical data of Tuorla, and optical historical Harvard plates data are included in our work. Optical and radio light curves show clear correlations with the gamma-ray modulation, possibly with a nonconstant time lag for the radio flux. We interpret the gamma-ray periodicity as possibly arising from a pulsational accretion flow in a sub-parsec binary supermassive black hole system of elevated mass ratio, with orbital modulation of the supplied material and energy in the jet. Other astrophysical scenarios introduced include instabilities, disk and jet precession, rotation or nutation, and perturbations by massive stars or intermediate-mass black holes in polar orbit.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Ab initio prediction of rapid kinetics of Fe impurities in δ -Pu

Here, we study the formation energies of iron impurities in δ-Pu within spin–orbital-polarized density functional theory (SOP-DFT). The thermodynamic solubility limit of iron in δ-Pu is calculated, indicating low miscibility. We show that surprisingly, Fe impurities at equilibrium are almost equally likely to occupy octahedral interstitial sites or substitutional sites, with slight preference for the former. In contrast, we find the energy of the tetrahedral interstitial Fe to be nearly 1 eV higher than the octahedral one. We explore the energy landscape for Fe impurity hopping diffusion and conclude that Fe impurities in δ-Pu are divided into two populations: (i) Immobile substitutional Fe impurities and (ii) highly mobile interstitial Fe impurities. The latter, (ii), migrate between octahedral interstitial sites with an energy barrier of around 0.2 eV. The energy barrier for exchange between the two populations is calculated to exceed 0.7 eV. Finally, we discuss the role of magnetic order on the impurity energetics.

Atomic structure↗

DOE OSTI2025

First principles free energy model with dynamic magnetism for δ -plutonium

We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ -plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperature induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ -plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.

dynamic↗

DOE OSTI2024

Field-induced magnetization of δ -plutonium from density functional theory

Here, we present results from density functional theory (DFT) calculations of magnetization, induced by an external magnetic field, for δ-phase plutonium. The fully relativistic electronic structure accounts for Zeeman splitting effects through a Hamiltonian that couples the magnetic field to both spin and orbital magnetic moments. The electronic-structure model is further improved by an extension to DFT in terms of an orbital-orbital coupling via the conventional orbital-polarization method, as has routinely been done for plutonium. The response to the applied magnetic field is shown to be weak in the DFT model, with induced magnetic moments of the order of in magnetic fields up to 30 T. These results are in accord with recent assessments from x-ray magnetic circular dichroism measurements in magnetic field on δ-plutonium. Somewhat surprisingly, a model assuming δ-plutonium to be absent magnetic moments shows stronger response to an external static magnetic field than models allowing for antiferromagnetism or magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Monthly Quality-filtered Aggregation of NOAA Climate Data Record (CDR) of AVHRR Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR), Version 5

This dataset contains gridded monthly Leaf Area Index (LAI) derived from the daily NOAA Climate Data Record (CDR) of AVHRR Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR), Version 5. This data record spans from 1981 to 2018 using data from eight NOAA polar orbiting satellites: NOAA-7, -9, -11, -14, -16, -17, -18 and -19. The data are projected on a 0.05 degree x 0.05 degree global grid, as in the original CDR. The original CDR is one of the Land Surface CDR Version 5 products produced by the NASA Goddard Space Flight Center (GSFC) and the University of Maryland (UMD), which is accompanied by algorithm documentation, data flow diagram and source code for the NOAA CDR Program. This dataset is in the netCDF-4 file format following ACDD and CF Conventions. This dataset has applied quality assurance information to only include "OK" data from the original CDR in the monthly aggregation.

Vermote, Eric [NASA Goddard Space Flight Center (G↗

DOE OSTI2026

Monthly Quality-filtered Aggregation of NOAA Climate Data Record (CDR) of AVHRR (Version 5) and VIIRS (Version 1) Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR)

This dataset contains gridded monthly Leaf Area Index (LAI) derived from the daily NOAA Climate Data Record (CDR) of AVHRR (Version 5) and VIIRS (Version 1) Leaf Area Index (LAI) and Fraction of Absorbed Photosynthetically Active Radiation (FAPAR). This data record spans from 1981 to 2024 using data from NOAA polar orbiting satellites: NOAA-7, -9, -11, -14, -16, -17, -18, -19 and S-NPP. The data are projected on a 0.05 degree x 0.05 degree global grid, as in the original CDR. The original CDR is one of the Land Surface CDR products produced by the NASA Goddard Space Flight Center (GSFC) and the University of Maryland (UMD), which is accompanied by algorithm documentation, data flow diagram and source code for the NOAA CDR Program. This dataset is in the netCDF-4 file format following ACDD and CF Conventions. This dataset has applied quality assurance information to only include "OK" data from the original CDR in the monthly aggregation.

Vermote, Eric [NASA Goddard Space Flight Center (G↗

DOE OSTI2026

Subsets of geostationary satellite data over international observing network sites for studying the diurnal dynamics of energy, carbon, and water cycles

The latest generation of geostationary satellites provide Earth observations similar to widely used polar-orbiting sensors but at intervals as frequently as every 5–10 min, making them ideal for studying the diurnal dynamics of land–atmosphere interactions. The NASA Earth Exchange (NEX) group created the GeoNEX datasets by collating data from several geostationary platforms, including GOES-16/17/18, Himawari-8/9, and GK-2A, and placing them on a common grid to facilitate use by the Earth science community. Here, we document the GeoNEX Coincident Ground Observations (GeCGO) dataset for terrestrial ecosystem studies and provide examples for its use. Currently, GeCGO provides GOES-16 Advanced Baseline Imager (ABI) data over a 10 km × 10 km area surrounding 1586 network sites across the Americas. GeCGO makes it easy to compare the time series of geostationary data with the diurnal ground observations, including carbon/water fluxes and aerosol optical depth, and is extensible to other regions. We also develop GeoNEXTools to facilitate analyses that require both GeoNEX data and other NASA satellite data. The objectives of this paper are to introduce GeCGO and GeoNEXTools and demonstrate their applications. First, we describe the details of GeCGO and GeoNEXTools. Second, we explain how GeCGO can be integrated with other satellite data. Finally, we showcase comparisons between GeCGO and observations from three ground-based networks. GeCGO is available at https://doi.org/10.25966/y5pe-xp41 (Hashimoto et al., 2025).

Hashimoto, Hirofumi [NASA Ames Research Center (AR↗

DOE OSTI2025

Transverse orbital angular momentum and polarization entangled spatiotemporal structured light

Intra-system entanglement occurs between non-separable modes within the same system. For optical systems, the various degrees of freedom of light represent different modes, and the potential use of light to create higher dimensional classical entangle states offers a promising potential to drive new technological developments. In this work, we present experimental results demonstrating the orthogonality between transverse orbital angular momentum (t-OAM) of different spatiotemporal topological charges, a previously unverified property of t-OAM. Based on those results, we developed methods to create and characterize a novel family of t-OAM and polarization entangled spatiotemporal structured light. We further provide theoretical analysis to support our study of the entanglement between those modes. By demonstrating the feasibility of leveraging t-OAM as a new family of modes for classical entanglement, our work represents a new advancement towards higher dimensional classical entanglement strategies.

42 ENGINEERING↗

DOE OSTI2025

Harnessing ferro-valleytricity in pentalayer rhombohedral graphene for memory and compute

Two-dimensional materials with multiple degrees of freedom, including spin, valleys, and orbitals, open up an exciting avenue for engineering multifunctional devices. Beyond spintronics, these degrees of freedom can lead to novel quantum effects such as valley-dependent Hall effects and orbital magnetism, which could revolutionize next-generation electronics. However, achieving independent control over valley polarization and orbital magnetism has been a challenge due to the need for large electric fields. A recent breakthrough involving pentalayer rhombohedral graphene has demonstrated the ability to individually manipulate anomalous Hall signals and orbital magnetic hysteresis, forming what is known as a valley-magnetic quartet. Here, we leverage the electrically tunable ferro-valleytricity of pentalayer rhombohedral graphene to develop nonvolatile memory and in-memory computation applications. We propose an architecture for a dense, scalable, and selector-less nonvolatile memory array that harnesses the electrically tunable ferro-valleytricity. In our designed array architecture, nondestructive read and write operations are conducted by sensing the valley state through two different pairs of terminals, allowing for independent optimization of read/write peripheral circuits. The power consumption of our PRG-based array is remarkably low, with only ∼6 nW required per write operation and ∼2.3 nW per read operation per cell. This consumption is orders of magnitude lower than that of the majority of state-of-the-art cryogenic memories. Additionally, we engineer in-memory computation by implementing majority logic operations within our proposed nonvolatile memory array without modifying the peripheral circuitry. In conclusion, our framework presents a promising pathway toward achieving ultra-dense cryogenic memory and in-memory computation capabilities.

2D materials↗

DOE OSTI2025

Beyond Epitaxy: Ion Implantation as a Tool for Orbital Engineering

Manipulating electronic orbital states in quantum materials provides a powerful means of controlling their physical properties and technological functionality. Here, we demonstrate that orbital populations in strongly correlated oxide thin films can be continuously and reversibly tuned through postsynthesis He ion implantation. Using LaNiO 3 as a model system, we show that the orbital preference can be systematically adjusted from favoring in-plane d x 2 –y 2 occupation toward out-of-plane d z 2 states through precise control of ion fluence. Unlike conventional heteroepitaxial approaches that lock in orbital configurations during growth, this strain-doping technique enables continuous orbital tuning and the selective modification of specific film regions after device fabrication. We demonstrate the practical impact of this control by achieving a 7-fold enhancement in oxygen reduction reaction catalysis. This work establishes ion implantation as a powerful approach for orbital engineering that complements existing synthesis-based strategies while offering unique advantages for both basic research and device development.

Doping↗

DOE OSTI2025

Reconstructing the Wave Function of Magnetic Topological Insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 Using Spin-Resolved Photoemission

Despite their importance for exotic quantum effects, the surface electronic structure of magnetic topological insulators MnBi 2 ⁢Te 4 and MnBi 4 ⁢Te 7 remains poorly understood. Using high-efficiency spin- and angle-resolved photoemission spectroscopy, we directly image the spin-polarization and orbital character of the surface states in both compounds and map our observations onto a model wave function to describe the complex spin-orbital texture, which solidifies our understanding of the surface band structure by establishing the single-band nature of the most prominent states. Most importantly, our analysis reveals a new mechanism for reducing the magnetic gap of the topological surface states based on the orbital composition of the wave function.

Han, Xue [SLAC National Accelerator Laboratory (SL↗

DOE OSTI2025

Elastic dijet production in electron scattering on a longitudinally polarized proton at small x : A portal to orbital angular momentum distributions

We calculate the elastic production of dijets from electron collisions with a longitudinally polarized proton target at small values of the Bjorken x variable. Building on the pioneering proposals of Hatta [Gluon orbital angular momentum at small- x , .] and Bhattacharya [Signature of the gluon orbital angular momentum, ., Probing the quark orbital angular momentum at electron-ion colliders using exclusive π 0 production, ., and Exploring orbital angular momentum and spin-orbit correlation for gluons at the Electron-Ion Collider, .] for measuring the quark and gluon orbital angular momentum (OAM) distributions, our focus is on both the longitudinal double spin asymmetry (DSA) and longitudinal single spin asymmetry (SSA). We compute the numerators of these asymmetries in the small- x formalism of the light-cone operator treatment. Utilizing the small- x expressions for the OAM distributions derived earlier in Kovchegov and Manley [Orbital angular momentum at small x revisited, .], we demonstrate that the DSA provides a robust probe for both the quark and gluon OAM distributions within the proton. In contrast, we find that while the SSA is also sensitive to the OAM distributions, extraction of the latter from the SSA would require new developments in small- x theory and phenomenology, and is probably not feasible at this point in time. These findings highlight the potential of DSA measurements in elastic dijet production at the future Electron-Ion Collider to provide the first-ever direct access to the quark and gluon OAM distributions at small x , paving the way for new insights into the proton spin puzzle. Published by the American Physical Society 2025

Kovchegov, Yuri V. (ORCID:0000000169909173)↗

DOE OSTI2025

Spin switchable optical phenomena in Rashba band structures through intersystem crossing in momentum space in solution-processing 2D-superlattice perovskite film

Spin-switchable phenomena are a critical element for the development of spintronic and chiroptic devices. Herein we combine a 2D-superlattice perovskite (4,4-DFPD2PbI4) film with a ferromagnetic cobalt (Co) layer to form a multiferroic perovskite/Co interface, and demonstrate spin-switchable circularly polarized luminescence (CPL) between right-handed σ+ and left-handed σ− polarizations. When the ferromagnetic spins of Co at the Co/perovskite interface are altered between positive and negative magnetic field directions, the CPL from the 2D-superlattice perovskite switches from σ+ to σ− polarization. The magnetic field effects present a unique method to confirm that CPL is generated by the circular-orbital momentum of light-emitting excitons within Rashba band structures, eliminating artifacts involving structural birefringence. Our polarized neutron reflectometry measurements confirm a super long-range spin-orbit interaction occurring in the 2D-superlattice perovskite films. The temperature dependence of spin-switchable phenomenon indicates an extraordinarily long orbital polarization lifetime, reaching microseconds at room temperature and milliseconds at 5 K.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Polarization phenomenon in heavy-ion collisions

The strongly interacting system created in ultrarelativistic nuclear collisions behaves almost as an ideal fluid with rich patterns of the velocity field exhibiting strong vortical structure. Vorticity of the fluid, via spin-orbit coupling, leads to particle spin polarization. Due to the finite orbital momentum of the system, the polarization on average is not zero. It depends on the particle momenta reflecting the spatial variation of the local vorticity. In the last few years, this field experienced a rapid growth due to experimental discoveries of the global and local polarizations. Recent measurements triggered further development of the theoretical description of the spin dynamics and suggestions of several new mechanisms for particle polarization. In this review, we focus mostly on the experimental results. We compare the measurements with the existing theoretical calculations but try to keep the discussion of possible underlying physics at the qualitative level. Future measurements and how they can help to answer open theoretical questions are also discussed. We pay a special attention to the employed experimental methods, as well as to the detector effects and associated corrections to the measurements.

Physics↗

DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Abstract Although F‐Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter‐ and intra‐Chain interactions responsible for self‐healing of F‐Containing copolymers composed of pentafluorostyrene and n‐butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ‐σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic‐σ‐lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self‐healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic‐σ‐lock (~70 %) contributions. These interactions are significantly diminished for non‐self‐healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non‐Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self‐healable batteries and energy storage devices.

Gaikwad, Samruddhi↗