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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Spin Susceptibility in Neutron Matter from Quantum Monte Carlo Calculations

The spin susceptibility in pure neutron matter is computed from auxiliary field diffusion Monte Carlo calculations over a wide range of densities. The calculations are performed for different spin asymmetries, while using twist-averaged boundary conditions to reduce finite-size effects. The employed nuclear interactions include both the phenomenological Argonne AV8′ + UIX potential and local interactions that are derived from chiral effective field theory up to next-to-next-to-leading order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Proximate spin liquid and fractionalization in the triangular antiferromagnet KYbSe 2

The Heisenberg triangular-lattice quantum spin liquid and its phase transitions to nearby magnetic orders have received much theoretical attention, but clear experimental manifestations of these states are rare. Here we demonstrate that a spin-half delafossite material, namely, KYbSe 2 , shows close proximity to the triangular-lattice Heisenberg quantum spin liquid. Using neutron scattering, we identify a diffuse continuum with a sharp lower bound within the measured spectra. Applying entanglement witnesses to the data indicates multipartite entanglement spread between its neighbours, and an analysis of its magnetic-exchange couplings reveals close proximity to the theoretical quantum spin-liquid phase. The key features of the data are reproduced by Schwinger boson theory and tensor network calculations with a substantial next-nearest-neighbour coupling. The strength of the dynamical structure factor at the Brillouin-zone K point shows a scaling collapse down to 0.3 K, indicating the existence of a second-order quantum phase transition. Finally, comparing this with previous theoretical work suggests that the proximate phase at a larger next-nearest-neighbour coupling is a gapped $\mathbb{Z}_{2}$ spin liquid, resolving a long-debated issue. Similar content being viewed by others

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Electrically controllable chirality in a nanophotonic interface with a two-dimensional semiconductor

Chiral nanophotonic interfaces enable propagation direction-dependent interactions between guided optical modes and circularly dichroic materials. Electrical tuning of interface chirality would aid active, switchable non-reciprocity in on-chip optoelectronic and photonic circuitry, but remains an outstanding challenge. Here, in this paper, we report electrically controllable chirality in a nanophotonic interface with atomically thin monolayer tungsten diselenide (WSe 2 ). Titanium dioxide waveguides are directly fabricated on the surface of low-disorder, boron nitride-encapsulated WSe 2 . Following integration, photoluminescence from excitonic states into the waveguide can be electrically switched between balanced and directionally biased emission. The operational principle leverages the doping-dependent valley polarization of excitonic states in WSe 2 . Furthermore, the nanophotonic waveguide can function as a near-field source for diffusive exciton fluxes, which display valley and spin polarizations that are inherited from the interface chirality. Our versatile fabrication approach enables the deterministic integration of photonics with van der Waals heterostructures and could provide optical control over their excitonic and charge-carrier behaviour.

42 ENGINEERING↗
DOE OSTI2022

Thermal and concentration effects on 1 H NMR relaxation of Gd 3+ -aqua using MD simulations and measurements

We report gadolinium-based contrast agents are key in clinical MRI for enhancing the longitudinal NMR relativity (r 1 ) of hydrogen nuclei ( 1 H) in water and improving the contrast among different tissues. The importance of MRI in clinical practice cannot be gainsaid, yet the interpretation of MRI relies on models with severe assumptions, reflecting a poor understanding of the molecular-scale relaxation processes. In a step towards building a clearer understanding of the relaxation processes, here we investigate thermal and concentration effects on r 1 of the Gd 3+ -aqua complex using both semi-classical molecular dynamics (MD) simulations and measurements. We follow the MD simulation approach recently introduced by [Singer et al., Phys. Chem. Chem. Phys., 2021, 23, 20974], in which no NMR relaxation model or free-parameter is assumed to predict r 1 , thereby bringing new insights into the physics of r 1 on a molecular scale. We expand the autocorrelation function G(t) in terms of molecular modes and determine the thermal activation energies of the two largest modes, both of which are consistent with the range of literature values for rotational diffusion. We also determine the activation energies for translational diffusion and low-field electron-spin relaxation, both of which are consistent with the literature. Furthermore, we validate the MD simulations at human body temperature and concentrations of the paramagnetic ion used in clinical MRI, and we quantify the uncertainties in both simulations and measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Multiple incommensurate magnetic states in the kagome antiferromagnet Na 2 Mn 3 Cl 8

The kagome lattice can host exotic magnetic phases arising from frustrated and competing magnetic interactions. However, relatively few insulating kagome materials exhibit incommensurate magnetic ordering. Here, we present a study of the magnetic structures and interactions of antiferromagnetic Na 2 Mn 3 Cl 8 with an undistorted Mn 2+ kagome network. Using neutron-diffraction and bulk magnetic measurements, we show that Na 2 Mn 3 Cl 8 hosts two different incommensurate magnetic states, which develop at T N1 = 1.6 K and T N2 = 0.6 K. Magnetic Rietveld refinements indicate magnetic propagation vectors of the form q=(q x , q y , $\frac{3}{2}$), and our neutron-diffraction data can be well described by cycloidal magnetic structures. By optimizing exchange parameters against magnetic diffuse-scattering data, we show that the spin Hamiltonian contains ferromagnetic nearest-neighbor and antiferromagnetic third-neighbor Heisenberg interactions, with a significant contribution from long-ranged dipolar coupling. This experimentally determined interaction model is compared with density-functional-theory simulations. Using classical Monte Carlo simulations, we show that these competing interactions explain the experimental observation of multiple incommensurate magnetic phases and may stabilize multi-q states. Here, our results expand the known range of magnetic behavior on the kagome lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Li1−xNiO2 Many-body DMC Benchmark Dataset

The dataset contains all numerical data generated in support of the manuscript “Many‑body Benchmark of Electronic Charge and Spin Densities for Li1–xNiO2​” (Journal of Chemical Theory and Computation, DOI: 10.1021/acs.jctc.5c02097, URL: https://pubs.acs.org/doi/10.1021/acs.jctc.5c02097). The materials included in this repository are: 1. Data files used to produce all figures and tables in the main manuscript and supporting information. 2. Benchmark density‑functional theory (DFT) datasets used for the charge‑ and spin‑density analyses. 3. Reference many‑body diffusion Monte Carlo (DMC) calculations and associated input/output files.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic structure of α - RuCl 3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Layered material α-RuCl 3 has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several DFT+U studies have suggested that both electron-electron correlations and spin-orbit effects are crucial for accurately describing the band gap. This work studies the importance of these two effects using fixed-node and fixed-phase diffusion Monte Carlo calculations both in spin-averaged and explicit spin-orbit formalisms. In the latter, the Slater-Jastrow trial function is constructed from two-component spin orbitals using our recent quantum Monte Carlo (QMC) developments and thoroughly tested effective core potentials. Our results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects. We find qualitative agreement between hybrid DFT, DFT+U, and QMC. In addition, QMC results agree very well with available experiments, and we identify the values of exact Fock exchange mixing that provide comparable gaps. Explicit spin-orbit QMC calculations reveal that the effect of spin-orbit coupling on the gap is minor, of the order of 0.2 eV, which corresponds to the strength of the spin orbit of the Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Polymer-based microfluidic device for on-chip counter-diffusive crystallization and in situ X-ray crystallography at room temperature

Proteins are long chains of amino acid residues that perform a myriad of functions in living organisms, including enzymatic reactions, signalling, and maintaining structural integrity. Protein function is determined directly by the protein structure. X-ray crystallography is the primary technique for determining the 3D structure of proteins, and facilitates understanding the effects of protein structure on function. The first step towards structure determination is crystallizing the protein of interest. We have developed a centrifugally-actuated microfluidic device that incorporates the fluid handling and metering necessary for protein crystallization. Liquid handling takes advantage of surface forces to control fluid flow and enable metering, without the need for any fluidic or pump connections. Our approach requires only the simple steps of pipetting the crystallization reagents into the device followed by either spinning or shaking to set up counter-diffusive protein crystallization trials. The use of thin, UV-curable polymers with a high level of X-ray transparency allows for in situ X-ray crystallography, eliminating the manual handling of fragile protein crystals and streamlining the process of protein structure analysis. We demonstrate the utility of our device using hen egg white lysozyme as a model system, followed by the crystallization and in situ, room temperature structural analysis of the hub domain of calcium–calmodulin dependent kinase II (CaMKIIβ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Suppressed incommensurate order in swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7

Swedenborgite Ca 0.5 Y 0.5 BaCo 4 O 7 (CYBCO) with geometrically frustrated kagome and triangular lattices exhibits a disordered ground state in spite of strong antiferromagnetic couplings between the Co spins. The character of the disordered state has been debated due to ambiguous Co states in the triangular layers. Here, we perform single-crystal diffuse neutron scattering experiments to fully characterize the short-range spin correlations in CYBCO. Through reverse Monte Carlo and self-consistent Gaussian approximation analyses, we confirm that the Co ions in both the kagome and triangular layers are magnetic, and the interlayer couplings, together with the lattice distortion, promote an incommensurate magnetic order that is suppressed possibly by exchange disorder. Our work clarifies the short-range spin correlations in CYBCO and establishes a general correspondence between unequal interactions and incommensurate spin correlations on the swedenborgite lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantitative investigation of the short-range magnetic correlations in the candidate quantum spin liquid NaYbO 2

Here, we present a neutron diffraction study of NaYbO 2 , a candidate quantum spin-liquid (QSL) compound hosting a geometrically frustrated triangular lattice of magnetic Yb 3+ ions. We observe diffuse magnetic scattering that persists to at least 20 K, demonstrating the presence of short-range magnetic correlations in this system up to a relatively high-energy scale. Using a reverse Monte Carlo and magnetic pair distribution function analysis, we confirm the predominant antiferromagnetic nature of these correlations and show that the diffuse scattering data can be well described by noninteracting layers of Heisenberg or XY spins on the triangular lattice. We rule out Ising spins and short-range-ordered stripe or 120° phases as candidate ground states of NaYbO 2 . These results are consistent with a possible QSL ground state in NaYbO 2 and showcase the benefit of a combined reciprocal- and real-space analysis of materials with short-range magnetic correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1–x NiO 2

Accurate benchmarks are particularly important for highly correlated oxides as mean-field approximations often fail to describe the subtle balance of charge transfer and magnetism in these materials with an accuracy comparable to experimental needs. Here we present accurate diffusion Monte Carlo (DMC) results of the electronic charge and spin densities for the tunable highly correlated oxide Li 1–x NiO 2 for x = 0, 1/2, and 1. To enable quantitative comparisons, we introduce a robust density-partitioning scheme, extending Voronoi analysis to assign atomic charges from spatially noisy DMC densities. We then benchmark common approximations used in density functional theory (DFT). Comparison against DMC shows that r 2 SCAN delivers the most balanced performance across charge, spin, and radial density descriptors, nearly reproducing DMC results for LiNiO 2 and apical Ni sites in Li 0.5 NiO 2 . Hybrid functionals (PBE0, SCAN0) perform unexpectedly poorly, and PBE + U + V yields inconsistent trends between charge and spin densities. Therefore, the r 2 SCAN functional minimizes errors relative to DMC while capturing the variable valence of the Ni ion and also retaining the computational efficiency of DFT for large-scale simulations of the tunable structural and electronic phases of Li1−xNiO2. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Radiometric Calibration of the Earth Observing System's Imaging Sensors

The work on the grant was mainly directed towards developing new, accurate, redundant methods for the in-flight, absolute radiometric calibration of satellite multispectral imaging systems and refining the accuracy of methods already in use. Initially the work was in preparation for the calibration of MODIS and HIRIS (before the development of that sensor was canceled), with the realization it would be applicable to most imaging multi- or hyper-spectral sensors provided their spatial or spectral resolutions were not too coarse. The work on the grant involved three different ground-based, in-flight calibration methods reflectance-based radiance-based and diffuse-to-global irradiance ratio used with the reflectance-based method. This continuing research had the dual advantage of: (1) developing several independent methods to create the redundancy that is essential for the identification and hopefully the elimination of systematic errors; and (2) refining the measurement techniques and algorithms that can be used not only for improving calibration accuracy but also for the reverse process of retrieving ground reflectances from calibrated remote-sensing data. The grant also provided the support necessary for us to embark on other projects such as the ratioing radiometer approach to on-board calibration (this has been further developed by SBRS as the 'solar diffuser stability monitor' and is incorporated into the most important on-board calibration system for MODIS)- another example of the work, which was a spin-off from the grant funding, was a study of solar diffuser materials. Journal citations, titles and abstracts of publications authored by faculty, staff, and students are also attached.

Slater, Philip N.↗
NASA NTRS2004

NASA Tech Briefs, October 2004

Topics include: Relative-Motion Sensors and Actuators for Two Optical Tables; Improved Position Sensor for Feedback Control of Levitation; Compact Tactile Sensors for Robot Fingers; Improved Ion-Channel Biosensors; Suspended-Patch Antenna With Inverted, EM-Coupled Feed; System Would Predictively Preempt Traffic Lights for Emergency Vehicles; Optical Position Encoders for High or Low Temperatures; Inter-Valence-Subband/Conduction-Band-Transport IR Detectors; Additional Drive Circuitry for Piezoelectric Screw Motors; Software for Use with Optoelectronic Measuring Tool; Coordinating Shared Activities; Software Reduces Radio-Interference Effects in Radar Data; Using Iron to Treat Chlorohydrocarbon-Contaminated Soil; Thermally Insulating, Kinematic Tensioned-Fiber Suspension; Back Actuators for Segmented Mirrors and Other Applications; Mechanism for Self-Reacted Friction Stir Welding; Lightweight Exoskeletons with Controllable Actuators; Miniature Robotic Submarine for Exploring Harsh Environments; Electron-Spin Filters Based on the Rashba Effect; Diffusion-Cooled Tantalum Hot-Electron Bolometer Mixers; Tunable Optical True-Time Delay Devices Would Exploit EIT; Fast Query-Optimized Kernel-Machine Classification; Indentured Parts List Maintenance and Part Assembly Capture Tool - IMPACT; An Architecture for Controlling Multiple Robots; Progress in Fabrication of Rocket Combustion Chambers by VPS; CHEM-Based Self-Deploying Spacecraft Radar Antennas; Scalable Multiprocessor for High-Speed Computing in Space; and Simple Systems for Detecting Spacecraft Meteoroid Punctures.

Source record↗
DOE OSTI2025

Laser-Induced Spectral Diffusion of T Centers in Silicon Nanophotonic Devices

Color centers in silicon are emerging as spin-photon interfaces operating at telecommunication wavelengths. The nanophotonic device integration of silicon color centers via ion implantation leads to significant optical-linewidth broadening, which makes indistinguishable photon generation challenging. Here, we study the optical spectral diffusion of T centers in a silicon photonic crystal cavity. We investigate the linewidth-broadening timescales and origins by measuring the temporal correlations of the resonance frequency under different conditions. Spectral hole-burning measurements reveal no spectral broadening at short timescales from 102 ns to 725 ns. We probe broadening at longer timescales using a check pulse to herald the T-center frequency and a probe pulse to measure the frequency after a wait time. The optical resonance frequency is stable up to 3 ms in the dark. Laser pulses below the silicon band gap applied during the wait time lead to linewidth broadening. Our observations establish laser-induced processes as the dominant spectral-diffusion mechanism for T centers in devices and inform materials and feedback strategies for indistinguishable photon generation.

Zhang, Xueyue↗
DOE OSTI2020

Signatures of a liquid-crystal transition in spin-wave excitations of skyrmions

Abstract Understanding the spin-wave excitations of chiral magnetic order, such as the skyrmion crystal (SkX), is of fundamental interest to confirm such exotic magnetic order. The SkX is realized by competing Dzyaloshinskii-Moriya and ferromagnetic-exchange interactions with a magnetic field or anisotropy. Here, we compute the dynamical spin structure factor, using Monte Carlo and spin dynamics simulations, extracting the spin-wave spectrum in the SkX, in the vicinity of the paramagnet to SkX transition. Inside the SkX, we find six spin-wave modes, which are supplemented by another mode originating from the ferromagnetic background. Above the critical temperature T s for the skyrmion crystallization, we find a diffusive regime, reminiscent of the liquid-to-crystal transition, revealing that topological spin texture of skyrmionic character starts to develop above T s as the precursor of the SkX. We discuss the opportunities for the detection of the spin waves of the SkX using inelastic-neutron-scattering experiments in manganite-iridate heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mapping structures and dynamics with frequency-correlated diffusion exchange

Understanding molecular motion in diffusion-driven complex environments is critical for designing sustainable materials and improving chemical processes. Here, we introduce a multidimensional nuclear magnetic resonance (NMR) method that captures how molecular populations exchange across different dynamic regimes. By extending the modulated gradient spin-echo technique to include frequency-frequency correlations, our approach reveals diffusion pathways that are otherwise obscured in heterogeneous systems. Implemented on a unilateral NMR magnet, the method eliminates gradient pulsing constraints and accesses dynamics in the kilohertz regime. We apply this technique to swelling and acid-catalyzed deconstruction of cross-linked and linear polymers to observe how structural heterogeneity evolves over time. By linking molecular motion to topology and chemical state, we extract physical metrics such as fractal surface dimensionality and reaction wavefront velocity, properties inaccessible with standard diffusion measurements. This work expands the capabilities of NMR for probing soft matter, with implications for polymer recycling and materials design.

Fricke, Sophia N. [University of California, Berke↗
NASA NTRS1998

Pulsed-field-gradient measurements of time-dependent gas diffusion

Pulsed-field-gradient NMR techniques are demonstrated for measurements of time-dependent gas diffusion. The standard PGSE technique and variants, applied to a free gas mixture of thermally polarized xenon and O2, are found to provide a reproducible measure of the xenon diffusion coefficient (5.71 x 10(-6) m2 s-1 for 1 atm of pure xenon), in excellent agreement with previous, non-NMR measurements. The utility of pulsed-field-gradient NMR techniques is demonstrated by the first measurement of time-dependent (i.e., restricted) gas diffusion inside a porous medium (a random pack of glass beads), with results that agree well with theory. Two modified NMR pulse sequences derived from the PGSE technique (named the Pulsed Gradient Echo, or PGE, and the Pulsed Gradient Multiple Spin Echo, or PGMSE) are also applied to measurements of time dependent diffusion of laser polarized xenon gas, with results in good agreement with previous measurements on thermally polarized gas. The PGMSE technique is found to be superior to the PGE method, and to standard PGSE techniques and variants, for efficiently measuring laser polarized noble gas diffusion over a wide range of diffusion times. Copyright 1998 Academic Press.

NASA Discipline Environmental Health↗
DOE OSTI2023

Indistinguishable telecom band photons from a single Er ion in the solid state

Atomic defects in the solid state are a key component of quantum repeater networks for long-distance quantum communication1. Recently, there has been significant interest in rare earth ions, in particular Er 3+ for its telecom band optical transition that allows long-distance transmission in optical fibres. However, the development of repeater nodes based on rare earth ions has been hampered by optical spectral diffusion, precluding indistinguishable single-photon generation. Here, we implant Er 3+ into CaWO 4 , a material that combines a non-polar site symmetry, low decoherence from nuclear spins and is free of background rare earth ions, to realize significantly reduced optical spectral diffusion. For shallow implanted ions coupled to nanophotonic cavities with large Purcell factor, we observe single-scan optical linewidths of 150 kHz and long-term spectral diffusion of 63 kHz, both close to the Purcell-enhanced radiative linewidth of 21 kHz. This enables the observation of Hong–Ou–Mandel interference between successively emitted photons with a visibility of V = 80(4)%, measured after a 36 km delay line. We also observe spin relaxation times T 1,s = 3.7 s and T 2,s > 200 μs, with the latter limited by paramagnetic impurities in the crystal instead of nuclear spins. Furthermore, this represents a notable step towards the construction of telecom band quantum repeater networks with single Er 3+ ions.

42 ENGINEERING↗