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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Differential excitation cross section of atomic oxygen by electron impact - (3P-1D transition)

Results of an electron impact experiment in which a crossed-beam method was used to determine the differential excitation cross sections of atomic oxygen (3P-1D transition) are reported. The measurements cover energies of 7, 10, 15, 20, and 30 eV, with the angular range varying from 30 to 150 deg in 15-deg increments. The results are consistent, both in shape and in magnitude, with theoretical predictions, providing a direct confirmation of the theoretical total excitation cross sections of O(1D) state. Details of the experimental equipment and procedure are given.

Shyn, T. W.↗
DOE OSTI2022

Charge Transport Characteristics of Molecular Electronic Junctions Studied by Transition Voltage Spectroscopy

The field of molecular electronics is prompted by tremendous opportunities for using a single-molecule and molecular monolayers as active components in integrated circuits. Until now, a wide range of molecular devices exhibiting characteristic functions, such as diodes, transistors, switches, and memory, have been demonstrated. However, a full understanding of the crucial factors that affect charge transport through molecular electronic junctions should yet be accomplished. Remarkably, recent advances in transition voltage spectroscopy (TVS) elucidate that it can provide key quantities for probing the transport characteristics of the junctions, including, for example, the position of the frontier molecular orbital energy relative to the electrode Fermi level and the strength of the molecule–electrode interactions. These parameters are known to be highly associated with charge transport behaviors in molecular systems and can then be used in the design of molecule-based devices with rationally tuned electronic properties. This article highlights the fundamental principle of TVS and then demonstrates its major applications to study the charge transport properties of molecular electronic junctions.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Theoretical investigation of wave-vector-dependent analytical and numerical formulations of the interband impact-ionization transition rate for electrons in bulk silicon and GaAs

The electron interband impact-ionization rate for both silicon and gallium arsenide is calculated using an ensemble Monte Carlo simulation with the expressed purpose of comparing different formulations of the interband ionization transition rate. Specifically, three different treatments of the transition rate are examined: the traditional Keldysh formula, a new k-dependent analytical formulation first derived by W. Quade, E. Scholl, and M. Rudan (1993), and a more exact, numerical method of Y. Wang and K. F. Brennan (1994). Although the completely numerical formulation contains no adjustable parameters and as such provides a very reliable result, it is highly computationally intensive. Alternatively, the Keldysh formular, although inherently simple and computationally efficient, fails to include the k dependence as well as the details of the energy band structure. The k-dependent analytical formulation of Quade and co-workers overcomes the limitations of both of these models but at the expense of some new parameterization. It is found that the k-dependent analytical method of Quade and co-workers produces very similar results to those obtained with the completely numerical model for some quantities. Specifically, both models predict that the effective threshold for impact ionization in GaAs and silicon is quite soft, that the majority of ionization events originate from the second conduction band in both materials, and that the transition rate is k dependent. Therefore, it is concluded that the k-dependent analytical model can qualitatively reproduce results similar to those obtained with the numerical model yet with far greater computational efficiency. Nevertheless, there exist some important drawbacks to the k-dependent analytical model of Quade and co-workers: These are that it does not accurately reproduce the quantum yield data for bulk silicon, it requires determination of a new parameter, related physically to the overlap intergrals of the Bloch state which can only be adjusted by comparison to experiment, and fails to account for any wave-vector dependence of the overlap integrals. As such the transition rate may be overestimated at those points for which 'near vertical,' small change in k, transitions occur.

Kolnik, Jan↗
NASA NTRS1994

Theoretical Investigation of Wave-Vector-Dependent Analytical and Numerical Formulations of the Interband Impact-Ionization Transition Rate for Electron in Bulk Silicon and GaAs

The electron interband impact-ionization rate for both silicon and gallium arsenide is calculated using an ensemble Monte Carlo simulation with the expressed purpose of comparing different formulations of the interband ionization transition rate. Specifically, three different treatments of the transition rate are examined: the traditional Keldysh formula, a new k-dependent analytical formulation first derived by W. Quade, E Scholl, and M. Rudan, and a more exact, numerical method of Y. Wang and K. F. Brennan. Although the completely numerical formulation contains no adjustable parameters and as such provides a very reliable result, it is highly computationally intensive. Alternatively, the Keldysh formula, although inherently simple and computationally efficient, fails to include the k dependence as well as the details of the energy band structure. The k-dependent analytical formulation of Quade and co-workers overcomes the limitations of both of these models but at the expense of some new parameterization. It is found that the k-dependent analytical method of Quade and co-workers produces very similar results to those obtained with (he completely numerical model for some quantities. Specifically, both models predict that the effective threshold for impact ionization in GaAs and silicon is quite soft, that the majority of ionization events originate from the second conduction band in both materials, and that the transition rate is k dependent. Therefore, it is concluded that the k-dependent analytical model can qualitatively reproduce results similar to those obtained with the numerical model yet with far greater computational efficiency. Nevertheless, there exist some important drawbacks to the k-dependent analytical model of Quade and co-workers: These are that it does not accurately reproduce the quantum yield data for bulk silicon, it requires determination of a new parameter, related physically to (he overlap integrals of the Bloch state which can only be adjusted by comparison to experiment, and fails to account for any wave-vector dependence of the overlap integrals. As such [he transition rate may be overestimated at those points for which "near vertical," small change in k, transitions occur.

Kolnik, Jan↗
DOE OSTI2020

Electronic and Vibrational Contributions to the Bulk Stabilities of Trivalent 3d Transition Metal Oxyhydroxides from Electronic Structure Calculations

Any understanding of the thermodynamic driving forces active in the global cycles of earth abundant metals requires attendant knowledge of the bulk mineral free energies. This can be particularly challenging for metal (oxyhydr)oxide phases which at low temperature aqueous conditions can be produced at a variety of hydration states and particle sizes. Here we present high quality density functional theory calculations of the relative bulk stabilities of a geologically important family of polymorphic trivalent metal oxyhydroxide crystal structures MOOH (M=Cr, Al, Fe). To improve understanding of their relative stabilities we permute the metal cations into the various possible canonical structure types including goethite (isostructural to diaspore and bracewillite), lepidocrocite (isosctructural to boehmite), guyaniite, and grimaldiite. Electronic, vibrational, and magnetic contributions are considered on a consistent theoretical footing using hybrid functionals and converged plane-wave bases. We find the considered bulk structures to be thermodynamically degenerate within the precision of the available theory, despite the fact that the vibrational and magnetic contributions vary substantially among the cations. A significant conclusion is that Cr3+ supports strong hydrogen bonds, low O-H stretching frequencies and facile H movement relative to the other cations.

Prange, Micah P.↗
DOE OSTI2024

Pressure-induced superconductivity in a novel germanium allotrope

High-pressure studies on elements play an essential role in superconductivity research, with implications for both fundamental science and applications. Here we report the experimental discovery of surprisingly low pressure driving a novel germanium allotrope into a superconducting state in comparison to that for α-Ge. Raman measurements revealed structural phase transitions and possible electronic topological transitions under pressure up to 58 GPa. Based on pressure-dependent resistivity measurements, superconductivity was induced above 2 GPa and the maximum T c of 6.8 K was observed under 4.6 GPa. Interestingly, a superconductivity enhancement was discovered during decompression, indicating the possibility of maintaining pressure-induced superconductivity at ambient pressure with better superconducting performance. Density functional theory analysis further suggested that the electronic structure of Ge (oP32) is sensitive to its detailed geometry and revealed that disorder in the β-tin structure leads to a higher T c in comparison to the perfect β-tin Ge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Strain-controlled evolution of electronic structure indicating topological phase transition in the quasi-one-dimensional superconductor TaSe 3

In this work, we report the signature of a strain-controlled topological phase transition in the electronic structure of a quasione-dimensional superconductor TaSe 3 . Using angle-resolved photoemission spectroscopy and first-principles calculation, TaSe 3 is identified to be in a weak topological insulator phase which has topologically nontrivial surface states only at the allowed planes. Under uniaxial tensile strain, a Dirac point and the topological surface state emerge on the originally forbidden ($10\overline{1}$) plane, which demonstrates the transition to a strong topological insulator phase. Our results accomplish the experimental realization of possible topological insulating phases in TaSe 3 and highlight the possibility of coupling the superconductivity with two distinct topological insulating phases in a controllable manner.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Two phase transitions driven by surface electron doping in WTe 2

WTe 2 is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. In this work, we demonstrate two nonmonotonic changes in the electronic structure of WTe 2 upon in situ electron doping. The first phase transition is interpreted in terms of a shear displacement of the top WTe 2 layer, which realizes a local crystal structure not normally found in bulk WTe 2 . The second phase transition is associated with stronger interactions between the dopant atoms and the host, both through hybridization and electric field. These results demonstrate that electron doping can drive structural and electronics changes in bulk WTe 2 with implications for realizing nontrivial band-structure changes in heterointerfaces and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2004

Opto-Electronic Oscillator Stabilized By A Hyperfine Atomic Transition

Opto-electronic oscillator (OEO) is a closed-loop system with part of the loop is implemented by an optical beam, and the rest by RF circuitry. The technological advantage of this approach over traditional all-RF loops in the gigahertz range comes from the that frequency filtering can be done far more efficiently in the optical range with compact, low power, and have superior stability. In this work, we report our preliminary results on using the phenomenon of coherent population trapping in (87) Rb vapor as an optical filter. Such a filter allows us to stabilize the OEO at the hyperfine splitting frequency of rubidium, thus implementing a novel type of frequency standard.

OEO (OPTO-ELECTRONIC OSCILLATORS)↗
DOE OSTI2022

An Anomalous Electron Configuration Among 3d Transition Metal Atoms

Physical properties of materials are mainly determined by valence electron configurations, where different valence shells would induce divergent phenomena. In compounds containing Sc 2+ , 3d electron occupancy is expected, same as other transition metal atoms like Ti 3+ . But this situation still awaits experimental verification. In this work, we selected ScS to measure the valence electron density and orbital population of Sc2+ through delicate quantitative convergent-beam electron diffraction. Though the [Ar]3d 1 configuration is confirmed in ionic Sc 2+ , the unintuitive occupation of 4s orbital is concluded with the absence of 3d orbital features around Sc-atom sites and nearly bare population of t2g orbital. It should be the first time to report this special electron configuration in a transition metal compound, in which 4s rather than 3d orbital is preferred. Our findings reveal the distinct behavior of Sc, and probable ways to modulate material properties by controlling electron orbitals.

36 MATERIALS SCIENCE↗