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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Suppression of ferromagnetic spin fluctuations in the filled skutterudite superconductor SrOs 4 As 12 revealed by As 75 NMR-NQR measurements

Motivated by the recent observation of ferromagnetic spin correlations in the filled skutterudite SrFe 4 As 12 [Q.-P. Ding et al., Phys. Rev. B 98, 155149 (2018)], we have performed 75 As nuclear magnetic resonance (NMR) and nuclear quadrupole resonance (NQR) measurements to investigate the role of magnetic fluctuations in the newly discovered isostructural superconductor SrOs 4 As 12 with a superconducting transition temperature of T c ~ 4.8 K. Here, knight shift K determined by the NQR spectrum under a small magnetic field ( ≤ 0.5 T) is nearly independent of temperature, consistent with the temperature dependence of the magnetic susceptibility. The nuclear spin-lattice relaxation rate divided by temperature, 1/T 1 T, is nearly independent of temperature above ~ 50 K and increases slightly with decreasing temperature below the temperature. The temperature dependence is reasonably explained by a simple model where a flat band structure with a small ledge near the Fermi energy is assumed. By comparing the present NMR data with those in SrFe 4 As 12 , we found that the values of | K | and 1/T 1 T in SrFe 4 As 12 are smaller than those in SrFe 4 As 12 , indicating no obvious ferromagnetic spin correlations in SrFe 4 As 12 . From the temperature dependence of 1/T 1 T in the superconducting state, an s -wave superconductivity is realized.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiband superconductivity in V 3 Si determined from studying the response to controlled disorder

The London penetration depth, λ(T), was measured in a single crystal V 3 Si. The superfluid density obtained from this measurement shows a distinct signature of two almost decoupled superconducting gaps. This alone is insufficient to distinguish between s ± and s ++ pairing states, but it can be achieved by studying the effect of a controlled non-magnetic disorder on the superconducting transition temperature, T c . For this purpose, the same V 3 Si crystal was sequentially irradiated by 2.5 MeV electrons three times, repeating the measurement between the irradiation runs. A total dose of 10 C/cm 2 (6.24 × 10 19 electrons/cm 2 ) was accumulated, for which T c has changed from 16.4 K in a pristine state to 14.7 K (9.3 %). This substantial suppression is impossible for a single isotropic gap, but also it is not large enough for a sign-changing s± pairing state. Our electronic band-structure calculations show how five bands crossing the Fermi energy can be naturally grouped to support two effective gaps, not dissimilar from the iron pnictides physics. We analyze the results using two-gap models for both, λ(T) and T c , which describe the data very well. Finally, the experimental results and theoretical analysis provide strong support for an s ++ superconductivity with two unequal gaps, Δ 1 (0) ≈ 2.53 meV and Δ 2 (0) ≈ 1.42 meV, and a very weak inter-band coupling in V 3 Si superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

FEFF analysis of americium oxides

The Am N 4,5 (4d 3/2 and 4d 5/2 ) and Am O 4,5 (5d 3/2 and 5d 5/2 ) x-ray absorption spectroscopy (XAS) of americium sesquioxide (Am 2 O 3 ) and americium dioxide (AmO 2 ) has been evaluated with FEFF, a Green's function–based, multiple scattering code. Taking guidance from the intermediate coupling model (ICM), applicable to local and nonmagnetized samples, it is possible to completely reconstruct the experimental results for the N 4,5 spectra, including the observed differences between the Am 2 O 3 and the AmO 2 cases. Although complicated by a more asymmetric line shape and difficult background variations, the FEFF analysis confirms the absence of core hole angular momentum coupling in Am O 4,5 spectroscopy.

36 MATERIALS SCIENCE↗
NASA NTRS1994

The plasma structure of the north-east rim of the Cygnus Loop as observed with ASCA

We present the first results from Advanced Satellite for Cosmology and Astrophysics (ASCAS) observations of the Cygnus Loop. A 22 min square of the north-east rim was observed. The imaging capability of ASCA permits clear indentification of the shock front structure. The energy resolving power of ASCA in the energy band between 0.5 keV to 10 keV reveals several emission lines from oxygen to silicon. The intensity ratio between the O VIII and O VII emission lines demonstrates that the plasma has not reached collisional ionization equilibrium. A nonequilibrium ionization model is applied to determine the gradients both in electron temperature T(sub e), and in electron density n(sub e). T(sub e) ranges from 0.22 keV at the shock front to 0.30 keV at 17 min inside the shock front. n(sub e) can be represented as a power law function of radius with an index of about 6 at an ambient gas density of 0.5 cm(exp -3). The plasma parameter n(sub e)t is about 2 x 10(exp 11) cm(exp -3), resulting in an age of about 20000 yr for the Loop.

Miyata, Emi↗
NASA NTRS2002

High Precision Grids for Neutron, Hard X-Ray, and Gamma-Ray Imaging Systems

Fourier telescopes permit observations over a very broad band of energy. They generally include synthetic spatial filtering structures, known as multilayer grids or grid pairs consisting of alternate layers of absorbing and transparent materials depending on whether neutrons or photons are being imaged. For hard x-rays and gamma rays high (absorbing) and low (transparent) atomic number elements, termed high-Z and low-Z materials may be used. Fabrication of these multilayer grid structures is not without its difficulties. Herein the alternate layers of the higher material and the lower material are inserted in a polyhedron, transparent to photons of interest, through an open face of the polyhedron. The inserted layers are then uniformly compressed to form a multilayer grid.

Jonathan W Campbell↗
DOE OSTI2021

Enhanced Coherence in Superconducting Circuits via Band Engineering

In superconducting circuits interrupted by Josephson junctions, the dependence of the energy spectrum on offset charges on different islands is 2e periodic through the Aharonov-Casher effect and resembles a crystal band structure that reflects the symmetries of the Josephson potential. We show that higher-harmonic Josephson elements described by a cos(2φ) energy-phase relation provide an increased freedom to tailor the shape of the Josephson potential and design spectra featuring multiplets of flat bands and Dirac points in the charge Brillouin zone. Flat bands provide noise-insensitive energy levels, and consequently, engineering band pairs with flat spectral gaps can help improve the coherence of the system. We discuss a modified version of a flux qubit that achieves, in principle, no decoherence from charge noise and introduce a flux qutrit that shows a spin-1 Dirac spectrum and is simultaneously quite robust to both charge and flux noise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Low-energy Compton scattering in materials

Low-energy Compton scattering is an important background for sub-GeV dark matter direct-detection and other experiments. Current Compton scattering calculations typically rely on assumptions that are not valid in the low-energy region of interest, beneath ∼ 50 eV . Here we relate the low-energy Compton scattering differential cross section to the dielectric response of the material. Our new approach can be used for a wide range of materials and includes all-electron, band-structure, and collective effects, which can be particularly relevant at low energies. We demonstrate the strength of our approach in several solid-state systems, in particular, Si, Ge, GaAs, and SiC, which are relevant for current and proposed experiments searching for dark matter, neutrinos, and millicharged particles. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1988

Ballistic transport in II-VI semiconductor compounds and alloys

Realistic band structures are used in calculating the group velocity and scattering rates for electrons with injection energies up to 1 eV in ZnTe, CdTe, and the low-effective-mass alloy Hg(0.7)Cd(0.3)Te. Scattering from longitudinal optical phonons, ionized impurities, and alloy disorder have been included in the full band-structure calculation, which automatically includes both intra- and intervalley scattering. Of the II-VI materials considered, at 77 K HgCdTe is superior for low injection energies (up to 0.25 eV) while CdTe is superior at higher injection energies (1 eV) at room temperature. The attainable mean free paths (equal to or greater than 1000 A) and group velocities (equal to or greater than 10 to the 8th cm/s) for both systems are comparable to values found in III-V systems.

Berding, M. A.↗
DOE OSTI2020

Passivating Nucleobases Bring Charge Transfer Character to Optically Active Transitions in Small Silver Nanoclusters

DNA-wrapped silver nanoclusters (DNA–AgNCs) are known for their efficient luminescence. However, their emission is highly sensitive to the DNA sequence, the cluster size, and its charge state. To get better insights into photophysics of these hybrid systems, simulations based on density functional theory (DFT) are performed. Our calculations elucidate the effect of the structural conformations, charges, solvent polarity, and passivating bases on optical spectra of DNA–AgNCs containing five and six Ag atoms. It is found that inclusion of water in calculations as a polar solvent media results in stabilization of nonplanar conformations of base-passivated clusters, while their planar conformations are more stable in vacuum, similar to the bare Ag5 and Ag6 clusters. Cytosines and guanines interact with the cluster twice stronger than thymines, due to their larger dipole moments. In addition to the base–cluster interactions, hydrogen bonds between bases notably contribute to the structure stabilization. While the relative intensity, line width, and the energy of absorption peaks are slightly changing depending on the cluster charge, conformations, and base types, the overall spectral shape with five well-resolved bands at 2.5–5.5 eV is consistent for all structures. Independent of the passivating bases and the cluster size and charge, the low energy optical transitions at 2.5–3.5 eV exhibit a metal to ligand charge transfer (MLCT) character with the main contribution emerging from Ag-core to the bases. Cytosines facilitate the MLCT character to a larger degree comparing to the other bases. However, the doublet transitions in clusters with the open shell electronic structure (Ag5 and Ag6 + ) result in appearance of additional red-shifted (<2.5 eV) and optically weak band with negligible MLCT character. The passivated clusters with the closed shell electronic structure (Ag5 + and Ag6) exhibit higher optical intensity of their lowest transitions with much higher MLCT contribution, thus having better potential for emission, than their open shell counterparts.

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

Controlled Synthesis of SnO 2 Nanocrystals with Tunable Band Gaps

Tin(IV) oxide nanocrystals (SnO 2 NCs) have significant potential in various applications, with their performance closely related to their band gap. The band gap is influenced by the size and shape of the NCs, which can be precisely controlled by adjusting reaction conditions. In this study, we present deliberately designed synthesis protocols to produce high-quality SnO 2 NCs with tunable band gaps using different methods. Key factors affecting the synthesis include control of the oxidizing agent, reaction temperature, solvent selection, and reaction time optimization. The resulting NCs were characterized by using TEM, XRD, XPS, and optical spectroscopy. Notably, SnO 2 NCs synthesized by controlling the oxidizing agent (air injection) in a hot organic solution were smaller in size and exhibited abundant oxygen vacancies. In contrast, extending the reaction time or using ethanol as a solvent in hydrothermal systems facilitated larger spherical or rod-like SnO 2 NCs with fewer oxygen vacancies. Further analysis of the band gap and valence band maximum energy revealed that the abundant vacancies in SnO 2 NCs synthesized with the air-controlled hot organic solution method resulted in a narrower band gap and an upshifted valence band. These synthetic strategies illustrate the potential for deliberately designing SnO 2 NCs with optimized electronic structures for various applications.

band gap↗
DOE OSTI2020

Quinonoid vs. aromatic structures of heteroconjugated polymers from oligomer calculations

Conjugated polymers with quinonoid ground states can display low optical band gaps. The design of novel conjugated polymers with quinonoid ground states offers insights into the relative stabilities of aromatic vs. quinonoid structures. In this work, we present parameters such as the quinonoid (Q)/aromatic (A) energy difference, the band gap, and the C–C distances between the repeat units. This study reveals eight new polymers which exist in quinonoid ground state among twenty-nine polymers of varying structural composition that were subject to analysis. We expect that copolymerizing such quinonoid ground state monomers with aromatic ground state monomers will modulate the bandgap of the resulting polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Energy and flavor discrimination using precision time structure in on-axis neutrino beams

We propose to use a higher-frequency rf bunch structure for the primary proton beam on target and precision timing to select different energy and flavor spectra from a wide-band neutrino beam, based on the relative arrival times of the neutrinos with respect to the rf bunch structure. This “stroboscopic” approach is complementary to techniques that select different neutrino energy spectra based on the angle with respect to the beam axis. A timing-based approach allows for the selection of varying energy spectra from the same on-axis detector, and applies equally to both the near and far detectors in an oscillation experiment. Energy and flavor discrimination of neutrinos produced by hadrons in-flight will require proton bunch lengths on the order of 100 ps and commensurate time resolution in the detector. Correlating neutrino events with the parent proton interaction is currently limited by the nanosecond-scale width of the proton bunches impinging on the target. We show that these limitations can be addressed by using a superconducting rf cavity to rebunch the present 53.1 MHz rf bunch structure with a factor of 10 higher rf frequency, thus attaining the required shorter bunch length.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Evolution of the electronic structure in Ta 2 NiSe 5 across the structural transition revealed by resonant inelastic x-ray scattering

We utilized high-energy-resolution resonant inelastic X-ray scattering (RIXS) at both the Ta and Ni L 3 -edges to map out element-specific particle-hole excitations in Ta 2 NiSe 5 across the phase transition. Our results reveal a momentum dependent gap-like feature in the low energy spectrum, which agrees well with the band gap in element-specific joint density of states calculations based on ab initio estimates of the electronic structure in both the low temperature monoclinic and the high temperature orthorhombic structure. Below T c , the RIXS energy-momentum map shows a minimal gap at the Brillouin zone center (~0.16 eV), conforming that Ta 2 NiSe 5 possesses a direct band gap in its low temperature ground state. However, inside the gap, no signature of anticipated collective modes with an energy scale comparable to the gap size can be identified. Upon increasing the temperature to above T c , whereas the gap at the zone center closes, the RIXS map at finite momenta still possesses the gross features of the low temperature map, suggesting a substantial mixing between the Ta and Ni orbits in the conduction and valence bands, which does not change substantially across the phase transition. Our experimental observations and comparison to the theoretical calculations lend further support that the phase transition and the corresponding gap opening in Ta 2 NiSe 5 is largely structural by nature with possible minor contribution from the putative exciton condensate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1990

Field induced gap infrared detector

A tunable infrared detector which employs a vanishing band gap semimetal material provided with an induced band gap by a magnetic field to allow intrinsic semiconductor type infrared detection capabilities is disclosed. The semimetal material may thus operate as a semiconductor type detector with a wavelength sensitivity corresponding to the induced band gap in a preferred embodiment of a diode structure. Preferred semimetal materials include Hg(1-x)Cd(x)Te, x is less than 0.15, HgCdSe, BiSb, alpha-Sn, HgMgTe, HgMnTe, HgZnTe, HgMnSe, HgMgSe, and HgZnSe. The magnetic field induces a band gap in the semimetal material proportional to the strength of the magnetic field allowing tunable detection cutoff wavelengths. For an applied magnetic field from 5 to 10 tesla, the wavelength detection cutoff will be in the range of 20 to 50 micrometers for Hg(1-x)Cd(x)Te alloys with x about 0.15. A similar approach may also be employed to generate infrared energy in a desired band gap and then operating the structure in a light emitting diode or semiconductor laser type of configuration.

Elliott, C. Thomas↗
NASA NTRS1996

Comparison of Non-Parabolic Hydrodynamic Simulations for Semiconductor Devices

Parabolic drift-diffusion simulators are common engineering level design tools for semiconductor devices. Hydrodynamic simulators, based on the parabolic band approximation, are becoming more prevalent as device dimensions shrink and energy transport effects begin to dominate device characteristic. However, band structure effects present in state-of-the-art devices necessitate relaxing the parabolic band approximation. This paper presents simulations of ballistic diodes, a benchmark device, of Si and GaAs using two different non-parabolic hydrodynamic formulations. The first formulation uses the Kane dispersion relationship in the derivation of the conservation equations. The second model uses a power law dispersion relation {(hk)(exp 2)/2m = xW(exp Y)}. Current-voltage relations show that for the ballistic diodes considered. the non-parabolic formulations predict less current than the parabolic case. Explanations of this will be provided by examination of velocity and energy profiles. At low bias, the simulations based on the Kane formulation predict greater current flow than the power law formulation. As the bias is increased this trend changes and the power law predicts greater current than the Kane formulation. It will be shown that the non-parabolicity and energy range of the hydrodynamic model based on the Kane dispersion relation are limited due to the binomial approximation which was utilized in the derivation.

Smith, A. W.↗
NASA NTRS2003

Chandra Observation of the Core of the Galaxy Cluster AWM 7

We present results from a Chandra observation of the core region of the nearby X-ray bright galaxy cluster AWM 7. There are blob-like substructures, which are seen in the energy band 2-10 keV, within 10 kpc (20") of the cD galaxy NGC 1129, and the brightest sub-peak has a spatial extent more than 4 kpc. We also notice that the central soft X-ray peak is offset from the optical center by 1.3 kpc. These structures have no correlated features in optical, infrared, or radio band. Energy spectrum of the hard sub-peak indicates a temperature higher than 3 keV with a metallicity less than 0.3 solar, or a power-law spectrum with photon index approximately 1.2. A hardness ratio map and a narrow Fe-K band image jointly indicate two Fe-rich blobs symmetrically located around the cD galaxy, with the direction perpendicular to the sub-peak direction. In larger scales (r less than 60 kpc), the temperature gradually drops from 4 keV to 2 keV toward the cluster center and the metal abundance rises steeply to a peak of 1.5 solar at r approximately equal to 7 kpc. These results indicate that a dynamical process is going on in the central region of AWM 7, which probably creates heated gas blobs and drives metal injection.

Furusho, T.↗
NASA NTRS1993

Responses of large-scale coronal structures to chromospheric activity

We have followed the transit of two active regions across the western solar limb during June 29 through July 2, 1980, as imaged in 3.5-16 keV X-rays by HXIS aboard the SMM. During frequent brightenings of large-scale coronal structures, hard X-ray emission in the 11-16 keV energy band was recorded up to altitudes of 76,000 km. Soft X-rays could be seen in excess of 250,000 km altitude above the photospheric active region. Many X-ray brightenings low in the corona in the active regions were followed by enhancements high in the corona in the large-scale coronal structures. Although subsequent enhancements rarely appeared in the same position, similar portions of the corona brightened intermittently, indicating that the general configuration of the coronal structures above the active regions did not change much, in spite of the frequent energy inputs. These inputs were of two kinds: nonthermal, with very fast response at high coronal altitudes within seconds or tens of seconds, and thermal, with a delay of several minutes. The nonthermal response is short-lived, reflecting the time profile of the primary source; the thermal response is more gradual and longer lasting than the primary source. In some enhancements of large-scale coronal structures both these kinds of response occur and can be clearly recognized. There are also active-region brightenings without any response in the high corona and, vice versa, high-corona brightenings without any obvious primary source; in the latter case, it is likely that the source was hidden behind the limb.

Farnik, Frantisek↗