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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Magnetically brightened dark electron-phonon bound states in a van der Waals antiferromagnet

In van der Waals (vdW) materials, strong coupling between different degrees of freedom can hybridize elementary excitations into bound states with mixed character. Correctly identifying the nature and composition of these bound states is key to understanding their ground state properties and excitation spectra. Here, we use ultrafast spectroscopy to reveal bound states of d-orbitals and phonons in 2D vdW antiferromagnet NiPS 3 . These bound states manifest themselves through equally spaced phonon replicas in frequency domain. These states are optically dark above the Néel temperature and become accessible with magnetic order. By launching this phonon and spectrally tracking its amplitude, we establish the electronic origin of bound states as localized d–d excitations. Our data directly yield electron-phonon coupling strength which exceeds the highest known value in 2D systems. These results demonstrate NiPS 3 as a platform to study strong interactions between spins, orbitals and lattice, and open pathways to coherent control of 2D magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

An energy-modified quantum defect method for the analysis of Rydberg spectra: Application to 2-butyne

The high resolution Rydberg absorption spectrum of 2-butyne C 4 H 6 recorded previously at the SOLEIL synchrotron facility has been interpreted using multichannel quantum defect theory (MQDT). The calculations are based on the continuum scattering calculations of Xu et al., J. Chem. Phys. 136, 154303 (2012) and of Jacovella et al., J. Phys. Chem. A 119, 12339 (2015) pertaining to the dipole-allowed excited state symmetries in absorption from the ground state. In contrast to the traditional approach of calculating low-lying electronic states first and then attempting to extend the calculations to ever higher energy, here the analysis proceeds through the extension of these detailed calculations of the electronic continuum scattering down into the discrete region of the spectrum. The continuum reaction matrices and dipole transition moments are adapted to the discrete Rydberg region via the use of an energy-modified formulation of MQDT theory and associated energy dependences of the quantum defects. The analysis reproduces more than 40 Rydberg states from n ≈ 10 down to the 3 d and 4 s levels with an rms error of better than 20 cm −1 . Further, these belong to five Rydberg series with three different molecular symmetries. While the approach predicts many additional series, most of these are calculated and observed to carry only little oscillator strength. The analysis shows that the Rydberg spectrum is dominated by the excitation of an e″ symmetry electron of fδ and gπ type, in line with what previous studies of the above-threshold shape resonance of 2-butyne have shown. The present study is intended to serve as an example showing how first principles continuum calculations may be useful for the interpretation of highly bound discrete states in a range that poses problems for the standard ab initio techniques. The quantitative treatment of the dipole absorption cross sections is deferred to a future paper.

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

Origins of anisotropic transport in the electrically switchable antiferromagnet Fe 1/3 NbS 2

Recent experiments on the antiferromagnetic intercalated transition metal dichalcogenide Fe 1/3 NbS 2 have demonstrated reversible resistivity switching by application of orthogonal current pulses below its magnetic ordering temperature, making Fe 1/3 NbS 2 promising for spintronics applications. Here, we perform density functional theory calculations with Hubbard U corrections of the magnetic order, electronic structure, and transport properties of crystalline Fe 1/3 NbS 2 , clarifying the origin of the different resistance states. The two experimentally proposed antiferromagnetic ground states, corresponding to in-plane stripe and zigzag ordering, are computed to be nearly degenerate. In-plane cross sections of the calculated Fermi surfaces are anisotropic for both magnetic orderings, with the degree of anisotropy sensitive to the Hubbard U value. The in-plane resistance, computed within the Kubo linear response formalism using a constant relaxation time approximation, is also anisotropic, supporting a hypothesis that the current-induced resistance changes are due to a repopulating of antiferromagnetic domains. Our calculations indicate that the transport anisotropy of Fe 1/3 NbS 2 in the zigzag phase is reduced relative to stripe, consistent with the relative magnitudes of resistivity changes in experiment. Finally, our calculations reveal the likely directionality of the current-domain response, specifically, which domains are energetically stabilized for a given current direction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulating spin dynamics of supersolid states in a quantum Ising magnet

Motivated by a recent experimental study on the quantum Ising magnet K 2 Co(SeO 3 ) 2 that presented spectroscopic evidence of zero-field supersolidity (Chen et al., arXiv:2402.15869), we simulate the excitation spectrum of the corresponding microscopic XXZ model for the compound, using the recently developed excitation ansatz for infinite projected entangled-pair states. Here, we map out the ground state phase diagram and compute the dynamical spin structure factors across a range of magnetic field strengths, focusing especially on the two supersolid phases found near zero and saturation fields. Our simulated excitation spectra for the zero-field supersolid “Y” phase are in excellent agreement with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1971

Formation of OH through inverse predissociation.

The formation of OH by inverse predissociation from continuum levels to the v = 1, k = 1 vibrational level of a repulsive molecular state originating from an asymptotic atomic ground state is discussed. A rate constant of (1 to 3) x 10 to the minus twentieth power cu cm/sec is calculated for temperatures greater than 20 K. Predicted OH densities are found to be consistent with observations in dense heavily obscured clouds, but appear to be somewhat low for H I clouds.

Julienne, P. S.↗
NASA NTRS1987

A study of the infrared emission from the O I (3d 3D0) and (4s 5S0) states produced by electron impact excitation of O2

The absolute emission cross section values for the O I(3p 3P-3d 3D0, lambda = 11,287 A) and the (3p 5P-4s 5S0, lambda = 11,299 A) multiplets excited by electron impact on O2 have been measured. These infrared oxygen emission features appear prominently in auroral spectra and were observed in electron bombardment of O2. The former cross section has a value of 3.05 x 10 to the -19th + or - 15 percent at 100 eV, while the latter's value is 4.14 x 10 to the -19th sq cm + or - 15 percent. The quintet emission at lambda = 11,299 A is the only deexcitation channel for the 4s 5S0 state and thus represents the total excitation cross section for that state. However, the lambda = 11,287 A branch from the O I (3d 3D0) state only constitutes about 25 percent of the total 3d 3D0 cross section, with the major branch from this state being the transition to the ground state observed at lambda = 1027 A. The branching ratio is in good agreement with the theoretical calculation of Padhan and Saraph (1977).

Erdman, P. W.↗
NASA NTRS1992

Electron-impact vibrational relaxation in high-temperature nitrogen

Vibrational relaxation process of N2 molecules by electron-impact is examined for the future planetary entry environments. Multiple-quantum transitions from excited states to higher/lower states are considered for the electronic ground state of the nitrogen molecule N2 (X 1Sigma-g(+)). Vibrational excitation and deexcitation rate coefficients obtained by computational quantum chemistry are incorporated into the 'diffusion model' to evaluate the time variations of vibrational number densities of each energy state and total vibrational energy. Results show a non-Boltzmann distribution of number densities at the earlier stage of relaxation, which in turn suppresses the equilibrium process but affects little the time variation of total vibrational energy. An approximate rate equation and a corresponding relaxation time from the excited states, compatible with the system of flow conservation equations, are derived. The relaxation time from the excited states indicates the weak dependency of the initial vibrational temperature. The empirical curve-fit formula for the improved e-V relaxation time is obtained.

Lee, Jong-Hun↗
NASA NTRS1989

Correlations in alpha-alpha scattering and semi-classical optical models

We show the equivalence of semi-classical solutions to optical model coupled-channel equations derived from Watson's form of the nucleus-nucleus multiple-scattering series to the Glauber multiple-scattering series. A second-order solution to the semi-classical coupled-channel elastic amplitude is shown to be nearly equivalent to a second-order optical-phase-shift approximation to the Glauber amplitude if the densities of all nuclear excited states are approximated by the ground-state density. Using the Jastrow method to model the two-body density we find an average excited-state density to be of negligible importance in the double-scattering region of alpha-alpha scattering.

NASA Discipline Number 04-10↗
NASA NTRS2016

The Low-Lying Electronic States of SiO

The singlet states of SiO that correlate with ground state atoms have been studied. The computed spectroscopic constants are in good agreement with experiment. The lifetime of the E state has been calculated to be 10.9 ns; this is larger than the results of previous computations and is in excellent agreement with the experimental value of 10.5 +/- 1.1 ns. The lifetime of the A state is about three times larger than found in experiment. We suggest that absorption from the X state to the (2)(exp 1) II state is responsible for the unidentified lines in the experiment of Hormes et al.

Charles W Bauschlicher↗