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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides

The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. Specifically, we focus on RE-V compounds, with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects of spin-orbit coupling and treating the RE4$\textit{f}$ electrons as valence electrons in the projector augmented wave approach. The results of HSE06 calculations are compared with DFT within the generalized gradient approximation (DFT-GGA) and other previous calculations. We find that all these RE-V compounds are semimetals with electron pockets at the $\textit{X}$ point and hole pockets at Γ. Whereas in DFT-GGA the carrier density is significantly overestimated, the computed carrier densities using HSE06 is in good agreement with the available experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Stability and Characteristics of Lower-hybrid Drift Waves: Dependence on Electron Beta and Cross-field Relative Drift

Lower-hybrid drift waves (LHDWs) are frequently observed microinstabilities in both space and laboratory plasmas. Despite decades of study, the relationship between electrostatic (ES-LHDW) and electromagnetic (EM-LHDW) variants and the plasma parameters controlling their stability remains unclear. Here, we systematically examine LHDW behavior by solving the local linear dispersion relation over a wide range of plasma and field conditions. Our results demonstrate that ES-LHDWs and EM-LHDWs are not distinct modes but rather two different regimes of the same drift wave whose character evolves smoothly with electron beta (β e ) and the cross-field electron drift velocity relative to ions, normalized to the ion sound speed (u 0x /C s ). The nature of the waves changes from electrostatic to electromagnetic when β e increases. Growth rates increase with u 0x /C s but decrease with β e , while the most unstable wavelength remains nearly universal, with kρ e ∼ 0.8 (k is the magnitude of the wave vector and ρ e is the electron gyroradius). We further present quasi-linear estimates of nonlinear saturation properties, including energy partition among electric fields, magnetic fields, and particle kinetic responses. We show that ES-LHDWs reach higher electric-field saturation amplitudes, whereas EM-LHDWs generate strong magnetic perturbations and parallel electric fields that may enable efficient particle heating. Comparisons with the classical model reveal that retaining electromagnetic effects is essential for accurate predictions of frequency, growth rate, and the propagation angle. These findings provide a unified framework for understanding LHDWs across diverse collisionless plasma environments, including current sheets of magnetic reconnection, shear layers, collisionless shocks, and boundary regions.

Solar coronal waves↗
DOE OSTI2025

Magnon spectroscopy in the electron microscope

Abstract The miniaturization of transistors is approaching its limits owing to challenges in heat management and information transfer speed 1 . To overcome these obstacles, emerging technologies such as spintronics 2 are being developed, which make use of the electron’s spin as well as its charge. Local phenomena at interfaces or structural defects will greatly influence the efficiency of spin-based devices, making the ability to study spin-wave propagation at the nanoscale and atomic scale a key challenge 3,4 . The development of high-spatial-resolution tools to investigate spin waves, also called magnons, at relevant length scales is thus essential to understand how their properties are affected by local features. Here we detect bulk THz magnons at the nanoscale using scanning transmission electron microscopy (STEM). By using high-resolution electron energy-loss spectroscopy with hybrid-pixel electron detectors, we overcome the challenges posed by weak signals to map THz magnon excitations in a thin NiO nanocrystal. Advanced inelastic electron scattering simulations corroborate our findings. These results open new avenues for detecting magnons and exploring their dispersions and their modifications arising from nanoscale structural or chemical defects. This marks a milestone in magnonics and presents exciting opportunities for the development of spintronic devices.

Science & Technology - Other Topics↗
DOE OSTI2025

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

We present a Graphics Processing Unit (GPU)-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn–Sham density functional theory. In particular, we develop a batch variant of the recently formulated Kronecker product-based linear solver for the simultaneous solution of multiple linear systems. We then develop a modular, math kernel based implementation for hybrid functionals on NVIDIA architectures, where computationally intensive operations are offloaded to the GPUs, while the remaining workload is handled by the central processing units (CPUs). Considering bulk and slab examples, we demonstrate that GPUs enable up to 8× speedup in node-hours and 80× in core-hours compared to CPU-only execution, reducing the time to solution on V100 GPUs to around 300 s for a metallic system with over 6000 electrons, and significantly reducing the computational resources required for a given wall time.

Kohn-Sham density functional theory↗
NASA NTRS1972

Magnetospheric electron density measurements from upper hybrid resonance noise observed by IMP-6

A band of natural radio noise between the local electron plasma frequency and the upper hybrid resonance frequency is observed by the IMP-6 satellite. The band exists over a large range of geocentric radial distances extending from inside the plasmapause boundary to greater than 10 earth radii in the outer magnetosphere. The center frequency of the noise band decreases with increasing radial distance, and changes abruptly at the plasmapause boundary. The broadband electric field strength of this noise is very small, seldom exceeding 10 microvolts/meter, and probably could not be detected without using long electric antennas of IMP-6. It is believed that this noise is produced by incoherent Cerenkov emission from super-thermal electrons. In some cases a second very narrow noise band was observed at a frequency slightly above the second harmonic of the electron gyrofrequency.

Shaw, R. R.↗
DOE OSTI2026

High-Energy Hybridized States Enable Long-Lived Hot Electrons in Cobaloxime-Silicon Nanocrystal System

Strong electronic coupling is achieved between the molecular catalyst cobaloxime ([Co]) and silicon nanocrystals (Si NCs) bridged by an ethylenepyridine group derived from vinylpyridine (vpy) covalently bound to the Si NC surface (Si-vpy-[Co]). The ethylenepyridine tether in Si-vpy-[Co] is key to dramatic changes to the system’s physical properties which are not observed in the corresponding formylpyridine (fpy) system (Si-fpy-[Co]) consistent with strong electronic coupling previously observed only in dark electrochemical systems. UV−vis absorption spectroscopy reveals new [Co]-centered electronic states in Si-vpy-[Co], and transient absorption spectroscopy finds a strong absorption feature appearing within 250 fs and persisting for at least 5 ns. Astoundingly, spectroelectrochemical measurements reveal that this absorption feature is consistent with both the singly reduced [Co] − and doubly reduced [Co] 2− complexes, leading to the conclusion that these long-lived charges are derived from high-energy “hot” electrons residing in [Co]-centered states. Detailed analysis using cyclic voltammetry, spectroelectrochemistry, electron paramagnetic resonance spectroscopy, and density functional theory (DFT) calculations provides insight into the unique electronic structure created in Si-vpy-[Co]. DFT reveals that the new electronic states arise from hybridization between deep Si NC band states and high-energy molecular orbitals of the ethylenepyridine tether and the [Co] catalyst and are facilitated by σ-bonding character at the ethylenepyridine linkage. This study demonstrates that strong electronic coupling achieved through precise molecular chemistry can change the paradigm of otherwise fixed energy levels in hybrid photoelectrochemical systems for artificial photosynthesis and related applications.

14 SOLAR ENERGY↗
NASA NTRS1974

The development and demonstration of hybrid programmable attitude control electronics

HYPACE provides an adaptable, analog/digital design approach that permits preflight and in-flight accommodation of mission changes, component performance variations, spacecraft changes, etc., through programing. This enabled broad multimission flexibility of application in a cost-effective manner. The HYPACE design, which was demonstrated in breadboard form on a single-axis gas-bearing spacecraft simulation, uses a single control channel to perform the attitude control functions sequentially, thus significantly reducing the number of component parts over hard-wired designs. The success of this effort resulted in the concept being selected for the Mariner/Jupiter/Saturn 1977 spacecraft application.

Smith, L. S.↗
NASA NTRS1988

Hermetically sealable package for hybrid solid-state electronic devices and the like

A light-weight, inexpensively fabricated, hermetically sealable, repairable package for small electronic or electromechanical units, having multiple connections, is described. A molded ring frame of polyamide-imide plastic (Torlon) is attached along one edge to a base plate formed of a highly heat conducting material, such as aluminum or copper. Bores are placed through a base plate within the area of the edge surface of ring frame which result in an attachment of the ring frame to the base plate during molding. Electrical leads are molded into the ring frame. The leads are L-shaped gold-plated copper wires imbedded within widened portions of the side wall of the ring frame. Within the plastic ring frame wall the leads are bent (typically, though not necessarily at 90 deg) so that they project into the interior volume of the ring frame for connection to the solid state devices.

Miller, Wilson N.↗
NASA NTRS1992

Direct electric field heating and acceleration of electrons in solar flares

We show that the observed properties of solar flare X-ray and microwave emission can be explained through the Joule heating and electric field acceleration of runaway electrons in current channels. The global properties of the flaring region required for this are presented. We have fit a hybrid thermal/nonthermal electron distribution, consisting of hot, isothermal electrons with a nonthermal tail of runaway electrons, to high-resolution hard X-ray and microwave spectra and have obtained excellent fits to both. The hybrid model relaxes the electron number and energy flux requirements for the hard X-ray emission over those of a purely nonthermal model. The model also provides explanations for several previously unexplained aspects of the high-resolution microwave spectra. The fit parameters can be related to physical properties (such as the electric field strength in the current channels) of the acceleration region.

Holman, Gordon D.↗
NASA NTRS2007

Hybrid Theory of Electron-Hydrogenic Systems Elastic Scattering

Accurate electron-hydrogen and electron-hydrogenic cross sections are required to interpret fusion experiments, laboratory plasma physics and properties of the solar and astrophysical plasmas. We have developed a method in which the short-range and long-range correlations can be included at the same time in the scattering equations. The phase shifts have rigorous lower bounds and the scattering lengths have rigorous upper bounds. The phase shifts in the resonance region can be used to calculate very accurately the resonance parameters.

Bhatia, A. K.↗
DOE OSTI2024

An Adsorptive Membrane Platform for Precision Ion Separation: Membrane Design and First‐Principles Studies

One of the key challenges in separation science is the lack of precise ion separation methods and mechanistic understanding crucial for efficiently recovering critical materials from complex aqueous matrices. Herein, first-principles electronic structure calculations and in situ Raman spectroscopy are studied to elucidate the factors governing ion discrimination in an adsorptive membrane specifically designed for transition metal ion separation. Density functional theory calculations and in situ Raman data jointly reveal the thermodynamically favorable binding preferences and detailed adsorption mechanisms for competing ions. How membrane binding preferences correlate with the electronic properties of ligands is explored, such as orbital hybridization and electron localization. The findings underscore the importance of the phenolate group in oxime ligands for achieving high selectivity among competing transition metal ions. In-depth understanding on which specific atomistic site within the microenvironment of metal-ligand binding pockets governs the ion discrimination behaviors of the host will build a solid foundation to guide the rational design of next-generation materials for precision separation essential for energy technologies and environment remediation. In tandem, synthetic controllability is demonstrated to transform 3D micrometer-scale crystals to a 2D crystalline selective layer in membranes, paving the way for more precise and sustainable advances in separation science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Applications of the Hybrid Theory to the Scattering of Electrons from HE+ and Li++ and Resonances in these Systems

Applications of the hybrid theory to the scattering of electrons from Ile+ and Li++ and resonances in these systems, A. K. Bhatia, NASA/Goddard Space Flight Center- The Hybrid theory of electron-hydrogen elastic scattering [I] is applied to the S-wave scattering of electrons from He+ and Li++. In this method, both short-range and long-range correlations are included in the Schrodinger equation at the same time. Phase shifts obtained in this calculation have rigorous lower bounds to the exact phase shifts and they are compared with those obtained using the Feshbach projection operator formalism [2], the close-coupling approach [3], and Harris-Nesbet method [4]. The agreement among all the calculations is very good. These systems have doubly-excited or Feshbach resonances embedded in the continuum. The resonance parameters for the lowest ' S resonances in He and Li+ are calculated and they are compared with the results obtained using the Feshbach projection operator formalism [5,6]. It is concluded that accurate resonance parameters can be obtained by the present method, which has the advantage of including corrections due to neighboring resonances and the continuum in which these resonances are embedded.

Bhatia, Anand K.↗