Low-energy, large-angle electron-impact spectrum of ethylene.
Electron impact spectrum of ethylene at low energy and right angle scattering, noting unresolved and forbidden transitions
ELECTRON SCATTERING↗
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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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Photodriven electron-transfer dynamics in a series of heteroleptic Cu(I)–anthraquinone dyads
Solar fuels catalysis is a promising route to efficiently harvesting, storing, and utilizing abundant solar energy. To achieve this promise, however, molecular systems must be designed with sustainable components that can balance numerous photophysical and chemical processes. To that end, here we report on the structural and photophysical characterization of a series of Cu(I)–anthraquinone-based electron donor–acceptor dyads. The dyads utilized a heteroleptic Cu(I) bis-diimine architecture with a copper(I) bis-phenanthroline chromophore donor and anthraquinone electron acceptor. We characterized the structures of the complexes using x-ray crystallography and density functional theory calculations and the photophysical properties via resonance Raman and optical transient absorption spectroscopy. The calculations and resonance Raman spectroscopy revealed that excitation of the Cu(I) metal-to-ligand charge-transfer (MLCT) transition transfers the electron to a delocalized ligand orbital. The optical transient absorption spectroscopy demonstrated that each dyad formed the oxidized copper–reduced anthraquinone charge-separated state. Unlike most Cu(I) bis-phenanthroline complexes where increasingly bulky substituents on the phenanthroline ligands lead to longer MLCT excited-state lifetimes, here, we observe a decrease in the long-lived charge-separated state lifetime with increasing steric bulk. The charge-separated state lifetimes were best explained in the context of electron-transfer theory rather than with the energy gap law, which is typical for MLCT excited states, despite the complete conjugation between the phenanthroline and anthraquinone moieties.
14 SOLAR ENERGY↗
Characterization of NPP Visible/Infrared Imager Radiometer Suite (VIIRS) Reflective Solar Bands Dual Gain Anomaly
The Visible/Infrared Imager Radiometer Suite (VIIRS) contains six dual gain bands in the reflective solar spectrum. The dual gain bands are designed to switch gain mode at pre-defined thresholds to achieve high resolution at low radiances while maintaining the required dynamic range for science. During pre-launch testing, an anomaly in the electronic response before transitioning from high to low gain was discovered and characterized. On-orbit, the anomaly was confirmed using MODIS data collected during Simultaneous Nadir Overpasses (SNOs). The analysis of the Earth scene data shows that dual gain anomaly can be determined at the orbital basis. To characterize the dual gain anomaly, the anomaly region and electronic offsets were tracked per week during the first 8 month of VIIRS operation. The temporal analysis shows the anomaly region can drift ~20 DN and is impacted by detectors DC Restore. The estimated anomaly flagging regions cover ~2.5 % of the high gain dynamic range and are consistent with prelaunch and on-orbit LUT. The prelaunch results had a smaller anomaly range (30-50 DN) and are likely the results of more stable electronics from the shorter data collection time. Finally, this study suggests future calibration efforts to focus on the anomaly's impact on science products and possible correction method to reduce uncertainties.
Lee, Shihyan↗
Distinguishing electronic contributions of surface and sub-surface transition metal atoms in Ti-based MXenes
MXenes are a rapidly-expanding family of 2D transition metal carbides and nitrides that have attracted attention due to their excellent performance in applications ranging from energy storage to electromagnetic interference shielding. Numerous other electronic and magnetic properties have been computationally predicted, but not yet realized due to the experimental difficulty in obtaining uniform surface terminations (T x ), necessitating new design approaches for MXenes that are independent of surface groups. In this study, we distinguished the contributions of surface and sub-surface Ti atoms to the electronic structure of four Ti-based MXenes (Ti 2 CT x , Ti 3 C 2 T x , Cr 2 TiC 2 T x , and Mo 2 TiC 2 T x ) using soft x-ray absorption spectroscopy, revealing minimal changes in the spectral features between the parent MAX phase and its MXene when no surface Ti atoms are present in the MXene, such as Mo 2 TiC 2 T x and Cr 2 TiC 2 T x . In contrast, for MXenes with surface Ti atoms, here Ti 3 C 2 T x and Ti 2 CT x , the Ti L-edge spectra are significantly modified compared to their parent MAX phase compounds. First principles calculations provide similar trends in the partial density of states derived from surface and interior Ti atoms, corroborating the spectroscopic measurements. Furthermore, these results reveal that electronic states derived from sub-surface M-site layers are largely unperturbed by the surface groups, indicating a relatively short length scale over which the T x groups alter the nominal electron count associated with Ti atoms and suggesting that desired band features should be hosted by sub-surface M-sites that are electronically more robust than their surface M-site counterparts.
36 MATERIALS SCIENCE↗
Dynamical cluster approximation study of electron localization in the extended Hubbard model
We perform a detailed study of the phase transitions and mechanisms of electron localization in the extended Hubbard model using the dynamical cluster approximation on a 2×2 cluster. We explore the interplay of charge order and Mott physics. We find that a nearest-neighbor Coulomb interaction V causes “screening” effects close to the Mott phase transition, pushing the phase boundary to larger values of U. We also demonstrate the different effects of V on correlations in metallic and insulating regimes, and document the different correlation aspects of charge order and Mott states.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Glauber exchange amplitudes
The extrapolation method of Ochkur, valid for intermediate energies (about 50 eV), is applied to the exchange form of the Glauber amplitudes. In the case of elastic scattering of electrons from hydrogen atoms at 54.4 Ev the 'post' and 'prior' forms of the exchange amplitude are equivalent, whereas for the case of inelastic scattering there is a minute discrepancy between the two forms of the amplitude. The results are compared with the close-coupling calculation. The investigation is expected to be useful for optically forbidden exchange-allowed transitions due to electron impact at intermediate energies.
Madan, R. N.↗
The influence of autoionization accompanied by excitation on the dielectronic recombination and the ionization equilibrium of silicon ions
The dielectronic recombination rate coefficients have been calculated for the various ionization stages of silicon. Account has been taken of all stabilizing radiative transitions and all autoionization processes which involve a single-electron electric-dipole transition of the recombining ion core. For certain ions the dielectronic recombination rates, although still larger than the direct radiative recombination rates, are found to be substantially reduced when account is taken of the effects of a previously neglected autoionization process in which the excited recombining ion core undergoes a delta n = 0 transition to a lower excited state. The temperatures at which these ions have their maximum abundance in corona equilibrium are significantly reduced when use is made of the new dielectronic recombination rates. Calculations are also presented for the total rates of radiative energy loss from isothermal steady-state plasmas due to the line and continuum emission of silicon ions.
Jacobs, V. L.↗
Radiative and Nonradiative Transitions of the Rare-Earth Ions Tm(3+) and Ho(3+) in Y3AI5O12 and LiYF4
The optical spectra of rare earth ions in solids arise primarily from electric and magnetic dipole transitions between stark split multiplets of the 4f(sup N) electronic configuration. Electric dipole transitions are parity forbidden between levels of the 4f(sup N) configuration, while those of magnetic dipole origin are allowed. It is known from experiment, however, that the significant contributions to the intensities of most transitions are electric dipole in nature. Judd and Ofelt developed the theory of forced electric dipole transitions of rare-earth ions. This study is devoted to determining electric dipole transition probabilities and branching ratios for Tm(3+) and Ho(3+) ions in Yttrium Aluminum Garnet (YAG) and Yttrium Lithium Fluoride (YLF) using the theory of Judd and Ofelt. The radiative rates determined from the Judd-Ofelt analysis are used with measured lifetimes to find nonradiative rates of relaxation.
Walsh, Brian M.↗
Radioactive transitions in the helium isoelectronic sequence
The principles of the atomic spectrum theory are used to quantitatively analyze radiation transitions in two-electron helium-like atomic systems. Quantum theoretical methods, describing absorption and emission of a single photon in a radiative transition between two stationary states of an atomic system, reproduced the energy level diagram for the low lying states of helium. Reliable values are obtained from accurate variationally determined two-electron nonrelativistic wave functions for radiative transition probabilities of 2 3p states in the helium isoelectric sequence, and for the 2 1s and 2 3s1 states of the helium sequence.
Dalgarno, A.↗
The electron excited ultraviolet spectrum of HD : cross sections and transition probabilities
We have analyzed the high-resolution ultraviolet (UV) emission spectrum of molecular deuterium hydride (HD) excited by electron impact at 100 eV under optically thin, single-scattering experimental conditions. The high-resolution spectrum (FWHM=160 mA) spans the wavelength range from 900 to 1650 A and contains the two Rydberg series of HD: (sup 1)Sigma(sub u)(sup +)1s(sigma), np(si n=2, 3, 4) --> X(sup 1)Sigma(sub g)(sup +) and (sup 1)Pi(sub u)(sup +)1s(sigma), np(pi)(C,D,D',D'', n=2, 3, 4, 5) -->X(sup 1)Sigma(sub g)(sup +). A model spectrum of HD, based on newly calculated tra rovibrational coupling for the strongest band systems, B (sup 1)Sigma(sub u)(sup +)-X(sup 1)Sigma(sub g)(sup +),B'(sup 1)Sigma(sub g)(sup +)-X(sup 1)Sigma(sub g)(sup +),C(sup 1)Pi(sub u)-X(sup 1)Sigm sections for direct excitation at 100 eV of the B (sup 1)Sigma(sub u)(sup +), B' (sup 1)Sigma(sub u)(sup +), C(sup 1)Pi(sub u), and D(sup 1)Pi(sub u) states were derived from a model analysis of the state. The absolute cross section values for excitation to the B (sup 1)Sigma(sub u)(sup +), B' (sup 1)Sigma(sub u)(sup +), C(sup 1)Pi(sub u), and D(sup 1)Pi(sub u) states were found to be (2.57+/-0. and (0.17+/-0.04)x10(exp -17) sq cm, respectively. We have also determined the dissociative excitation cross sections at 100 eV for the emission of Ly(alpha) at 1216 A and Ly(Beta) at 1025 A lines, which are (7.98+/-1.12)x10(exp -18) and (0.40+/-0.10)x10(exp -18) sq cm, respectively. The summed excitation function of the closely spaced pair of lines, H Ly(alpha) and D Ly(Beta), resulting from excitation of HD, has been measured from the threshold to 800 eV and is analytically modeled with a semiempirical relation. The model cross sections are in good agreement with the corrected Ly(alpha) cross sections of Mohlmann et al. up to 2 keV. Based on measurements of H, D (2s) production cross section values by Mohlmann et al., the H, D (n=2) cross section is estimated to be 1.6 x 10(exp -17) sq cm at 100 eV.
molecular data↗
Magnetic interactions of 4 f electrons in the topological insulator chalcogenide Bi 2 Se 3
Here, the gap opening mechanism of a topological insulator, the quantum anomalous Hall effect and the axion physics are still pressing open questions and a microscopic viewpoint to further understand the role of magnetism in topology is highly desirable. In this work we have performed a micro scopic investigation, by means of electron spin resonance (ESR) along with complementary bulk measurements, on the chalcogenide (Bi 1-x Gd x ) 2 Se 3 (x = 0, 0.001, 0.002 and 0.006). Our analysis of the Gd 3+ spin dynamics reveal no significant change of the Fermi surface as a function of Gd 3+ concentration, which indicates that the 4f magnetism is different from the non-local effects induced by transition metals (d electrons) substitutions. Additionally, we observe an unusual evolution of the Gd 3+ ESR spectra as a function of the applied magnetic field, which we discuss considering the magnetic interaction between Gd 3+ 4f electrons and impurity centers such as Se vacancies. This interaction would give rise to a local weak antilocalization effect surrounding the Gd 3+ ions. Such mechanism is observable due to particular details of the Gd 3+ 4f electrons magnetism in this system compared to d electrons. Our work points out that rare earth substitutions in this model topological insulator is a promising path to explore the axion insulating systems.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Anomalous excitonic phase diagram in band-gap-tuned Ta2Ni(Se,S)5
Abstract During a band-gap-tuned semimetal-to-semiconductor transition, Coulomb attraction between electrons and holes can cause spontaneously formed excitons near the zero-band-gap point, or the Lifshitz transition point. This has become an important route to realize bulk excitonic insulators – an insulating ground state distinct from single-particle band insulators. How this route manifests from weak to strong coupling is not clear. In this work, using angle-resolved photoemission spectroscopy (ARPES) and high-resolution synchrotron x-ray diffraction (XRD), we investigate the broken symmetry state across the semimetal-to-semiconductor transition in a leading bulk excitonic insulator candidate system Ta 2 Ni(Se,S) 5 . A broken symmetry phase is found to be continuously suppressed from the semimetal side to the semiconductor side, contradicting the anticipated maximal excitonic instability around the Lifshitz transition. Bolstered by first-principles and model calculations, we find strong interband electron-phonon coupling to play a crucial role in the enhanced symmetry breaking on the semimetal side of the phase diagram. Our results not only provide insight into the longstanding debate of the nature of intertwined orders in Ta 2 NiSe 5 , but also establish a basis for exploring band-gap-tuned structural and electronic instabilities in strongly coupled systems.
36 MATERIALS SCIENCE↗
Excitation rate coefficients and line ratios for the optical and ultraviolet transitions in S II
New calculations are reported for electron excitation collision strengths, rate coefficients, transition probabilities, and line ratios for the astrophysically important optical and UV lines in S II. The collision strengths are calculated in the close coupling approximation using the R-matrix method. The present calculations are more extensive than previous ones, including all transitions among the 12 lowest LS terms and the corresponding 28 fine-structure levels in the collisional-radiative model for S II. While the present rate coefficients for electron impact excitation are within 10-30 percent of the previous values for the low-lying optical transitions employed as density diagnostics of H II regions and nebulae, the excitation rates for the UV transitions 4S super 0 sub 3/2 - 4Psub 1/2,3/2,5/2 differ significantly from earlier calculations, by up to factor of 2. We describe temperature and density sensitive flux ratios for a number of UV lines. The present UV results are likely to be of interest in a more accurate interpretation of S II emission from the Io plasma torus in the magnetosphere of Jupiter, as well as other UV sources observed from the IUE, ASTRO 1, and the HST.
Cai, Wei↗
Collision strengths for 1199 and 1729 of S III
Collision strengths are calculated for the S III ground state from electron impact excitation in the Io torus. The study is based on data taken at 119.9 nm and 172.9 nm by the IUE spacecraft and with the rocket-borne Faint Object Telescope. The collision strengths of the 3p(2)3P3s3p(3)(5)S(4) and (3)P-3s3p(3)(3)D(0) UV lines are derived from a three-state close coupling aproximation. A Gailitis averaging scheme accounts for resonance effects in the forbidden transition. The calculated intensities of the two transitions at an electron temperature of 80,000 K are in agreement with observed intensities.
Ho, Y. K.↗
Investigating the Cuprates as a platform for high-order Van Hove singularities and flat-band physics
Abstract Beyond the two-dimensional saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states, recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs in their electronic spectra and unveil a new correlation that the cuprates with high-order VHSs display higher T c ’s. Our analysis indicates that the normal and higher-order VHSs can provide a straightforward new marker for identifying propensity of a material toward the occurrence of correlated phases such as the excitonic insulators and supermetals. Our study suggests cuprates and related high-T c superconductors as materials for exploring the interplay between high-order VHSs, superconducting transition temperatures, and electron correlation effects.
Markiewicz, Robert S. (ORCID:0000000207470713)↗
Correlating Crystallography, Magnetism, and Electronic Structure Across Anhysteretic First-Order Phase Transition in Pr 2 In
Here, temperature-dependent powder X-ray diffraction and magnetization measurements of Pr 2 In conclusively prove that the unusual anhysteretic first-order paramagnetic-ferromagnetic phase transition in the compound is related to concurrent changes in both the magnetic and crystallographic lattices. At the same time, the hexagonal Ni 2 In-type structure is stable at least between 6 and 298 K, including at T C = ~57 K. From the density functional theory calculations, the electronic structure of the compound is extraordinarily sensitive to minor changes in lattice parameters that occur across the phase transition, revealing the origin of strong magnetoelastic coupling. In the vicinity of T C , the maximum entropy change, ΔS Max = -16 J Kg -1 K -1 induced by a moderate magnetic field change of 20 kOe (ΔS Max = -20 J Kg -1 K -1 for 50 kOe magnetic field change) is comparable to other known potentially functional materials demonstrating large cryogenic magnetocaloric effect.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Partitioning of rare earths in multiphase nuclear waste glass-ceramics
Not provided.
Materials Science↗
Pressure-induced concomitant topological and metal-insulator quantum phase transitions in Ce3Pd3Bi4
Abstract The electronic property and magnetic susceptibility of Ce 3 Pd 3 Bi 4 were systemically investigated from 18 to 290 K for varying values of cell volume using dynamic mean-field theory coupled with density functional theory. By extrapolating to zero temperature, the ground state of Ce 3 Pd 3 Bi 4 at ambient pressure is found to be a correlated semimetal due to insufficient hybridization. Upon applying pressure, the hybridization strength increases and a crossover to the Kondo insulator is observed at finite temperatures. The characteristic temperature signaling the formation of Kondo singlet, as well as the characteristic temperature associated with f -electron delocalization–localization change, simultaneously vanishes around a critical volume of 0.992 V 0 , suggesting that such metal–insulator transition is possibly associated with a quantum critical point. Finally, Wilson’s loop calculations indicate that the Kondo insulating side is topologically trivial, thus a topological transition also occurs across the quantum critical point.
36 MATERIALS SCIENCE↗