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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Polar algae flaunt their zinc assets

Metal ions have been at the centre of pivotal points in the evolution of extant life. Oxygen-evolving photosynthesis, which irrevocably reshaped the geochemistry and biology of our planet, has an absolute requirement for metal ions to harvest light, split water and transfer electrons. Access to abundant oxygen then led to the propagation of organisms capable of oxidative metabolism, a process that is also dependent on metal ions for electron transfer and reduction of molecular oxygen. Because of the essential links between metal ions and the proteins that require them to function, as well as changes in metal bioavailability through time, metals have shaped the trajectories that evolution can take. Iron typically steals this show, but with access to whole-genome sequences and transcriptomes, the imprint that zinc has made on biology is coming into focus. Writing in Nature Ecology & Evolution, Ye and colleagues present new insights into the complex connections between zinc bioavailability, adaptation of algae to the polar oceans and the evolution of regulatory networks. By combining field and laboratory-based analyses, the authors suggest that expanded families of zinc-binding proteins have enabled the green alga Microglena sp. YARC to flourish in the harsh conditions of the polar Southern Ocean (Fig. 1). As the waters where this alga occurs are known for their enrichment of zinc, the authors further propose that availability of this metal ion was directly responsible for successful microalgal colonization of polar oceans. To test this hypothesis, the authors compare meta-transcriptomes collected from pole-to-pole and find positive correlations between higher copy numbers for transcripts encoding putative zinc-binding proteins, higher latitudes, lower surface temperatures and dissolved zinc.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Symmetrized Drude Oscillator Force Fields Improve Numerical Performance of Polarizable Molecular Dynamics

Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. Here we show that existing force fields that place all non-Coulomb forces on the Drude core and none on the shell inadvertently couple the dipole to non-Coulombic forces. This introduces errors where interactions with neutral particles can erroneously induce atomic polarization, leading to spurious polarizations in the absence of an electric field, exacerbating violations of equipartition in the employed Carr–Parinello scheme. A suitable symmetrization of the interaction potential that correctly splits the force between the Drude core and shell can correct this shortcoming, improving the stability and numerical performance of Drude oscillator-based simulations. The symmetrization procedure is straightforward and only requires the rescaling of a few force field parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin-orbit quantum impurity in a topological magnet

Quantum states induced by single-atomic impurities are at the frontier of physics and material science. While such states have been reported in high-temperature superconductors and dilute magnetic semiconductors, they are unexplored in topological magnets which can feature spin-orbit tunability. Here we use spin-polarized scanning tunneling microscopy/spectroscopy (STM/S) to study the engineered quantum impurity in a topological magnet Co 3 Sn 2 S 2 . We find that each substituted In impurity introduces a striking localized bound state. Our systematic magnetization-polarized probe reveals that this bound state is spin-down polarized, in lock with a negative orbital magnetization. Moreover, the magnetic bound states of neighboring impurities interact to form quantized orbitals, exhibiting an intriguing spin-orbit splitting, analogous to the splitting of the topological fermion line. Our work collectively demonstrates the strong spin-orbit effect of the single-atomic impurity at the quantum level, suggesting that a nonmagnetic impurity can introduce spin-orbit coupled magnetic resonance in topological magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Pure spin current injection of single-layer monochalcogenides

We compute the spectrum of pure spin current injection in ferroelectric single-layer SnS, SnSe, GeS, and GeSe. The formalism takes into account the coherent spin dynamics of optically excited conduction states split in energy by spin–orbit coupling. The velocity of the electron's spins is calculated as a function of incoming photon energy and angle of linearly polarized light within a full electronic band structure scheme using density functional theory. We find peak speeds of 520, 360, 270 and 370 Km s -1 for SnS, SnSe, GeS and GeSe, respectively which are an order of magnitude larger than those found in bulk semiconductors, e.g., GaAs and CdSe. Interestingly, the spin velocity is almost independent of the direction of polarization of light in a range of photon energies. Our results demonstrate that single-layer SnS, SnSe, GeS and GeSe are candidates to produce on demand spin-current in spintronics applications.

2D-monochalcogenides↗
DOE OSTI2025

Altermagnetic Band Splitting in 10 nm Epitaxial CrSb Thin Films

Altermagnets are a newly identified family of collinear antiferromagnets with a momentum-dependent spin-split band structure of non-relativistic origin, derived from spin-group symmetry-protected crystal structures. Among candidate altermagnets, CrSb is attractive for potential applications because of a large spin-splitting near the Fermi level and a high Néel transition temperature of around 700 K. Molecular beam epitaxy is used to synthesize CrSb (0001) thin films with thicknesses ranging from 10 to 100 nm. Structural characterization, using reflection high energy electron diffraction, scanning transmission electron microscopy, and X-ray diffraction, demonstrates the growth of epitaxial films with good crystallinity. Polarized neutron reflectometry shows the absence of any net magnetization, consistent with antiferromagnetic order. In vacuo angle resolved photoemission spectroscopy (ARPES) measurements probe the band structure in a previously unexplored regime of film thickness, down to 10 nm. These ARPES measurements show a bulk-type, 3D momentum-dependent band splitting of up to 0.7 eV with g-wave symmetry, consistent with that seen in prior studies of bulk single crystals. The distinct altermagnetic band structure required for potential spin-transport applications survives down to the ∼10 nm thin film limit at room temperature.

Santhosh, Sandra↗
DOE OSTI2020

Deciphering the Solvent Effect for the Solvation Structure of Ca 2+ in Polar Molecular Liquids

Although the crystal structures for many inorganic compounds are readily available, researchers are still working hard to understand the relations between the structures and chemical properties of solutions because most of the chemical reactions take place in solutions. A huge amount of effort has been put toward modeling the ion solvation structure from the perspectives of both experiments and theories. In this study, the solvation structures of Ca 2+ ions in aqueous and alcoholic solutions at different concentrations were carefully evaluated by Ca K-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analyses. Further, density functional theory (DFT) calculations were also performed to correlate the results with the experimental data and then further extended to other similar systems. It was found that the number of coordinating solvent molecules decreases with increasing Ca 2+ concentration and increasing solvent molecule sizes. From the EXAFS data, it was observed that the first solvation shell of Ca 2+ splits into two Ca-O distances in a methanol solution and the counter ion Cl - might also be within the first shell at high concentrations. For the first time, the effects of solvents with different polarities and sizes on the ion solvation environment were systematically evaluated.

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

Single-valued representation of unpolarized and polarized semi-inclusive deep inelastic scattering at next-to-next-to-leading order

We revisit the recently published analytic results for unpolarized and polarized semi-inclusive deep inelastic scattering (SIDIS) at next-to-next-to-leading order (NNLO) in quantum chromodynamics (QCD). These expressions for the hard scattering coefficients contain case distinctions in the kinematic (𝑥,𝑧)-plane, splitting the analytic result into four regions. By reexpressing the coefficient functions in terms of single-valued polylogarithms, we remove these case distinctions and can present a unified result valid across the entire kinematic range of SIDIS. This reduces the length of the overall expressions by 30% to 60%.

Deep inelastic scattering↗
DOE OSTI2024

Dual-Band Polarization Control with Pairwise Positioning of Polarization Singularities in Metasurfaces

Emerging applications of metasurfaces in classical and quantum optics are driving the need for precise polarization control of nearly-degenerate, high quality (𝑄)-factor modes. However, current approaches to creating specifically polarized pairs of modes force a trade-off between maintaining high 𝑄 factors and robustness. Here, we solve this challenge by employing pairwise generation, annihilation, and positioning of polarization singularities, derived from symmetry-guaranteed pairs of symmetry-protected bound states in the continuum. We experimentally demonstrate this design paradigm in silicon metasurfaces with mode splittings of ≈ 20 nm, mode splitting deviations as low as 1 nm, and 𝑄 factors up to 200. Furthermore, this approach opens new avenues for enhancing metasurface performance across a diverse range of applications, including sensing, modulating, nonlinear mixing, and generating quantum light.

Metasurfaces↗
DOE OSTI2020

Synthesis of Co‐Doped MoS 2 Monolayers with Enhanced Valley Splitting

Abstract Internal magnetic moments induced by magnetic dopants in MoS 2 monolayers are shown to serve as a new means to engineer valley Zeeman splitting (VZS). Specifically, successful synthesis of monolayer MoS 2 doped with the magnetic element Co is reported, and the magnitude of the valley splitting is engineered by manipulating the dopant concentration. Valley splittings of 3.9, 5.2, and 6.15 meV at 7 T in Co‐doped MoS 2 with Co concentrations of 0.8%, 1.7%, and 2.5%, respectively, are achieved as revealed by polarization‐resolved photoluminescence (PL) spectroscopy. Atomic‐resolution electron microscopy studies clearly identify the magnetic sites of Co substitution in the MoS 2 lattice, forming two distinct types of configurations, namely isolated single dopants and tridopant clusters. Density functional theory (DFT) and model calculations reveal that the observed enhanced VZS arises from an internal magnetic field induced by the tridopant clusters, which couples to the spin, atomic orbital, and valley magnetic moment of carriers from the conduction and valence bands. The present study demonstrates a new method to control the valley pseudospin via magnetic dopants in layered semiconducting materials, paving the way toward magneto‐optical and spintronic devices.

Zhou, Jiadong↗
DOE OSTI2023

Giant proximity exchange and flat Chern band in 2D magnet-semiconductor heterostructures

van der Waals (vdW) heterostructures formed by two-dimensional (2D) magnets and semiconductors have provided a fertile ground for fundamental science and spintronics. We present first-principles calculations finding a proximity exchange splitting of 14 meV (equivalent to an effective Zeeman field of 120 T) in the vdW magnet semiconductor heterostructure MoS 2 /CrBr 3 , leading to a 2D spin-polarized half-metal with carrier densities ranging up to 10 13 cm -2 . We consequently explore the effect of large exchange coupling on the electronic band structure when the magnetic layer hosts chiral spin textures such as skyrmions. A flat Chern band is found at a “magic” value of magnetization $\overline{m}$ ~ 0.2 for Schrödinger electrons, and it generally occurs for Dirac electrons. The magnetic proximity–induced anomalous Hall effect enables transport-based detection of chiral spin textures, and flat Chern bands provide an avenue for engineering various strongly correlated states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Lattice distortion inducing exciton splitting and coherent quantum beating in CsPbI 3 perovskite quantum dots

It is well known that shape or crystal anisotropy in nanocrystal quantum dots, which are tiny semiconductor nanoparticles, results in energy splitting of their optically bright excitons (bound electron-hole pairs), which is known as fine structure splitting (FSS). Studying FSS usually requires single or just a few quantum dots because of its sensitivity to nanocrystal size and shape. In this work, by using ensemble-level femtosecond polarized transient absorption, the authors observed clear bright-exciton FSS in solution-processed CsPbI 3 perovskite QDs, which is manifested as exciton quantum beats (periodic oscillations of kinetic traces). Remarkably, the beat frequency of a given sample, as determined by the FSS energy, can be continuously controlled by changing the temperature. The FSS is linked experimentally for the first time to temperature dependent lattice distortion in the orthorhombic crystal structure. Because these orthorhombic-phase nanocrystal quantum dots are bounded by the pseudocubic family of crystal planes, the lattice distortion results in a misalignment between the lattice vectors and the nanocrystal edge directions which breaks the symmetry, leading to previously unrecognized avoided crossing “fine-structure gap” between bright exciton. Furthermore, this fine structure gap is responsible for the ability to observe quantum beats despite the shape inhomogeneity within the measured ensemble. Lattice-distortion dependent FSS in CsPbI 3 QDs has important consequences for their application as a platform for coherence and entanglement control in quantum information science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Anisotropic light-tailored RKKY interaction in two-dimensional 𝑑-wave altermagnets

Altermagnets are known in spintronics for their intrinsic spin-splitting and unconventional magnetic responses, particularly to magnetic impurities. However, effectively controlling the magnetic exchange interactions in altermagnets is challenging for practical applications. Here, in this work, we propose using circularly polarized light to tune the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in two-dimensional 𝑑-wave altermagnets. Using the real-space retarded Green's functions approach, our results show that while the Heisenberg and Ising exchanges dominate, a notable Dzyaloshinskii–Moriya (DM) interaction also plays a key role. Furthermore, the inherent strength of altermagnetism imprints chirp-like signatures into the magnetic responses, which can be dynamically tuned via light. We mainly demonstrate that gate-induced Rashba spin-orbit coupling is essential in response to light—light selectively and anisotropically adjusts the DM interaction without affecting the other exchanges. Our findings further indicate that rotating the altermagnet by 45° relative to the light's polarization direction generates a Dirac-like dispersion and different DM interactions. We finally extract critical thresholds where light reverses DM interactions along one axis or balances both in-plane components. The anisotropic light-driven control of RKKY interactions in altermagnets not only highlights their unique properties but also opens new avenues for engineering tailored magnetic characteristics in spintronic applications.

altermagnetism↗
DOE OSTI2021

High spatial and energy resolution electron energy loss spectroscopy of the magnetic and electric excitations in plasmonic nanorod oligomers

We leverage the high spatial and energy resolution of monochromated aberration-corrected scanning transmission electron microscopy to study the hybridization of cyclic assemblies of plasmonic gold nanorods. Detailed experiments and simulations elucidate the hybridization of the coupled long-axis dipole modes into collective magnetic and electric dipole plasmon resonances. We resolve the magnetic dipole mode in these closed loop oligomers with electron energy loss spectroscopy and confirm the mode assignment with its characteristic spectrum image. The energy splitting of the magnetic mode and antibonding modes increases with the number of polygon edges (n). For the n=3-6 oligomers studied, optical simulations using normal incidence and s-polarized oblique incidence show the respective electric and magnetic modes’ extinction efficiencies are maximized in the n=4 arrangement.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Angular‐Momentum Transfer Mediated by a Vibronic‐Bound‐State

Abstract The notion that phonons can carry pseudo‐angular momentum has many major consequences, including topologically protected phonon chirality, Berry curvature of phonon band structure, and the phonon Hall effect. When a phonon is resonantly coupled to an orbital state split by its crystal field environment, a so‐called vibronic bound state forms. Here, a vibronic bound state is observed in NaYbSe 2 , a quantum spin liquid candidate. In addition, field and polarization dependent Raman microscopy is used to probe an angular momentum transfer of Δ J z = ±ℏ between phonons and the crystalline electric field mediated by the vibronic bound stat. This angular momentum transfer between electronic and lattice subsystems provides new pathways for selective optical addressability of phononic angular momentum via electronic ancillary states.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Bending effects and optical properties of WSe 2 nanoribbons of topological phase

A WSe 2 monolayer of 1T' phase is a large band gap quantum spin Hall insulator, supporting dissipationless charge and spin transports through the topologically protected edge states. Here, in this work, we explore the nanoribbon forms of 1T' phase WSe 2 by first-principles density functional calculations and the many-body perturbation GW and Bethe-Salpeter equation method. We found that the 1T' WSe 2 nanoribbon can show topological edge states with a ribbon width of ~4-6 nm. Those edge bands show crossing through the Fermi level an odd number of times, with one kind of spin-polarization connecting the valence band continuum and conduction band continuum. The topological features of the edge bands hold even under small and medium bending in the nanoribbon, while large bending induces large band splitting, resulting in a topological switch-off in the edge bands. The semiconducting 1T' WSe2 nanoribbon shows a large tunability with bending in optical absorption spectra and exciton states. The lowest-energy exciton is changed from optically dark in the flat nanoribbon to bright in the bent nanoribbons. These properties in the 1T' WSe 2 nanoribbons suggest potential applications in controllable quantum electronics and exciton-based quantum information processes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strong electron-phonon coupling driven pseudogap modulation and density-wave fluctuations in a correlated polar metal

Abstract There is tremendous interest in employing collective excitations of the lattice, spin, charge, and orbitals to tune strongly correlated electronic phenomena. We report such an effect in a ruthenate, Ca 3 Ru 2 O 7 , where two phonons with strong electron-phonon coupling modulate the electronic pseudogap as well as mediate charge and spin density wave fluctuations. Combining temperature-dependent Raman spectroscopy with density functional theory reveals two phonons, B 2 P and B 2 M , that are strongly coupled to electrons and whose scattering intensities respectively dominate in the pseudogap versus the metallic phases. The B 2 P squeezes the octahedra along the out of plane c -axis, while the B 2 M elongates it, thus modulating the Ru 4d orbital splitting and the bandwidth of the in-plane electron hopping; Thus, B 2 P opens the pseudogap, while B 2 M closes it. Moreover, the B 2 phonons mediate incoherent charge and spin density wave fluctuations, as evidenced by changes in the background electronic Raman scattering that exhibit unique symmetry signatures. The polar order breaks inversion symmetry, enabling infrared activity of these phonons, paving the way for coherent light-driven control of electronic transport.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Full wave modeling of radio-frequency beams in tokamaks in the electron cyclotron frequency range

Simulation of full wave, without paraxial approximation, high-resolution solution of wave equations in frequency domain in the electron cyclotron resonance (ECR) frequency range for realistic Tokamak plasma parameters became possible by using recently formulated hybrid iterative algorithm [Svidzinski et al., Phys. Plasmas 25, 082509 (2018)] for numerically solving discretized wave equations. This approach combines time evolution and iterative relaxation techniques into iteration cycles. This algorithm is implemented in 2D code FullWave, solving wave equations in Tokamaks in cold and hot plasma models, and it has been tested in 3D full wave iterative RF beams simulation tool, which is presently being developed to model 3D ECRH RF beams in fusion devices using dynamic grid adaptation. The results of 2D full wave modeling, assuming specified toroidal mode number, of ECRH RF beams in DIII-D plasma, performed in the cold and hot plasma models for outboard and top launch scenarios using FullWave are presented. Nonlocal hot plasma response model, based on accurate numerical solution of linearized Vlasov equation, is used to model beam propagation and absorption in the 2nd electron cyclotron harmonic region. Demonstration of capability of the hybrid iterative algorithm to model ECRH RF beams in 3D is made by simulating a substantial part of realistic beam in DIII-D, launched from outboard side of the machine. All relevant physics of RF beam propagation, most of which is not captured in paraxial approximation, such as beam's divergence, interference between the X and O modes in the beam, X-O mode conversion, beam splitting into the X and O mode beams, transformation of beam's cross section, and absorption at the 2nd electron cyclotron harmonic, is captured in the simulations. A numerical technique to find an optimal beam polarization at the launcher to launch a nearly pure X or O mode beam in plasma is developed and tested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Recent Beam Stability Analysis for the EIC

This document summarizes work done in WBS 6.02.02 during FY23. Additional details can be found in the EIC overview paper presented at IPAC’23 [1], and the references therein. Progress has been made in the ESR and HSR lattice design, dynamic aperture optimization, and the RCS lattice design. The impedance and Collective effects are progressing and include the impedance optimization process of the vacuum systems for RCS, HSR, and ESR; collective effects studies; collective effects and beam-beam interaction; coupled bunch instabilities and the crab cavities; low-level RF feedback system design and beam-ion instability. The reversed phasing RF system has been numerically studied for the ESR to mitigate Robinson instability and demonstrate reliable stable beam operation. Various codes, including C++, SPACE [2], ELEGANT [3], and Mbtrack2 [4] have been employed to benchmark the results. The simulation of HSR bunch splitting with beam loading has been performed at 275 GeV energy. The evaluation of Beam Position Monitors aimed to validate their expected performance, with the primary objective being to verify their accuracy. Calculations of Electron Polarization in the ESR, RCS, and HSR are showing good progress. In the RCS, preliminary studies indicate excellent polarization transmission over intrinsic spin resonances, achieving over 90% transmission with improved performance compared to the previous lattice. Preliminary simulations in the ESR indicate encouraging results in minimizing depolarization and improving equilibrium polarization.

43 PARTICLE ACCELERATORS↗