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DOE OSTI2024

O-Mode Instability for Non-Thermal Continuum Radiation Generated Near the Plasmapause

Analysis of the ordinary mode (O-mode) instability is performed to comprehend the nonthermal continuum (NTC) radiation near the plasmapause, taking into account the relativistic wave-electron resonance effect. The energy source is the anisotropy in the velocity of the minority suprathermal electron population. Numerical solutions demonstrate that the O-mode can be unstable with multiple narrow frequency bands located close to harmonics of the electron cyclotron frequency above the local electron plasma frequency. These waves have narrow beaming angle bands of nearly 90° relative to the ambient magnetic field. Our findings indicate that NTC radiation generated by this wave-electron resonance instability near the plasmapause can propagate nearer to the magnetic equator with multiple harmonics, which is in agreement with a recent statistical study using Van Allen Probes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Observation of halogen-like behavior of gold in fluorinated bimetallic CoAuF 1-2 − and CuAuF 1-2 − clusters: Anion photoelectron spectroscopy and density functional theory

Using size-selected anion photoelectron spectroscopy and density functional theory, we investigated the structures and properties of fluorinated bimetallic clusters CoAuF 1-2 − and CuAuF 1-2 − and their neutrals. Both experimental and theoretical results show that in these cluster anions, Au behaves like a halogen atom. For example, the measured vertical detachment energies (VDEs) of CoAuF − (2.00 ± 0.08 eV) and CuAuF − (3.8 ± 0.1 eV) are close to those of CoF 2 − (2.12 ± 0.08 eV) and CuF 2 − (3.58 ± 0.08 eV), respectively. The theoretical results show that the geometries and electronic structures of CoAuF − and CuAuF − are similar to those of CoF 2 − and CuF 2 − . The natural population analysis and natural electron configuration analyses further confirm that the electronic properties of Au in MAuF − (M = Co, Cu) mimic those of MF 2 − . In addition, the electron localization function analyses show that the M-Au chemical bonds are similar to the corresponding M-F chemical bonds, providing evidence for the ionic nature of the interactions. When a second F atom is attached to the CoAuF − and CuAuF − clusters, the VDEs of the resulting CoAuF 2 − and CuAuF 2 − are 4.38 ± 0.08 eV and 3.71 ± 0.08 eV, respectively, indicating their superhalogen character as these values are higher than those of halogen anions. The results may be useful for understanding the properties of gold at the nanoscale that play an important role in catalysis and nanotechnology.

Ab-initio methods↗

DOE OSTI2024

Anisotropic hybridization in CeRhSn

The optical conductivity σ⁡(ω, T) of CeRhSn was studied by broadband infrared spectroscopy. Temperature-dependent spectral weight transfer occurs over high energy (0.8 eV) and temperature (~500 K) scales, classifying CeRhSn as a mixed-valent compound. The optical conductivity reveals a substantial anisotropy in the electronic structure. Renormalization of σ⁡(ω, T) occurs as a function of temperature to a coherent Kondo state with concomitant effective mass generation. Associated spectroscopic signatures were reproduced remarkably well by the combination of density functional theory and dynamical mean-field theory using a momentum-independent self-energy. The theory shows that the anisotropy for energies > 10 meV is mainly driven by the bare three-dimensional electronic structure that is renormalized by local electronic correlations. The possible influence of magnetic frustration and quantum criticality is restricted to lower energies.

36 MATERIALS SCIENCE↗

NASA NTRS1986

Theoretical study of the low-lying electronic states of ZnO and ZnS

Theoretical spectroscopic constants and dipole moments are determined for the 1 Sigma(+), 1,3 Pi, and 3 Sigma(+) states of ZnO and ZnS, using extended Gaussian basis sets and incorporating correlation using both configuration-interaction and coupled pair (CPF) methods. Relativistic corrections (Darwin plus mass velocity), included using first-order perturbation theory, are relatively small. At the CPF level, both ZnO and ZnS have 1 Sigma(+) ground states, with the 3 Pi state lying 209 and 2075/cm higher, respectively. The 3 Sigma(+) state lies about 1.5 eV higher in ZnO and 2.1 eV higher in ZnS. The 1,3 Pi states are relatively close together since the exchange splitting is small with the sigma electron localized on Zn and the pi electron on oxygen (or sulfur).

Bauschlicher, C. W., Jr.↗

NASA NTRS1993

Interaction with the lower ionosphere of electromagnetic pulses from lightning - Heating, attachment, and ionization

A Boltzmann formulation of the electron distribution function and Maxwell's equations for the EM fields are used to simulate the interaction of lightning radiated EM pulses with the lower ionosphere. Ionization and dissociative attachment induced by the heated electrons cause significant changes in the local electron density, N(e). Due to 'slow' field changes of typical lightning EM pulses over time scales of tens of microsec, the distribution function follows the quasi-equilibrium solution of the Boltzmann equation in the altitude range of interest (70 to 100 km). The EM pulse is simulated as a planar 100 microsec long single period oscillation of a 10 kHz wave injected at 70 km. Under nighttime conditions, individual pulses of intensity 10-20 V/m (normalized to 100 km horizontal distance) produce changes in N(e) of 1-30 percent while a sequence of pulses leads to strong modification of N(e) at altitudes less than 95 km. The N(e) changes produce a 'sharpening' of the lower ionospheric boundary by causing a reduction in electron density at 75-85 km (due to attachment) and a substantial increase at 85-95 km (due to ionization) (e.g., the scale height decreases by a factor of about 2 at about 85 km for a single 20 V/m EM pulse). No substantial N(e) changes occur during daytime.

Taranenko, Y. N.↗

NASA NTRS1993

Electron velocity space hole modes

In space plasmas the local electron distribution is formed by ballistic motion from different source regions. Since electrons with positive and negative parallel (v-parallel) velocities have different sources and experience different interactions with the large-scale electromagnetic fields, the electron distribution function near v-parallel = 0 should possess considerable structure, including the possibility of velocity space holes, i.e., regions where the phase space density is zero, and sharp discontinuities. A particular hole distribution, which may occur upstream of slow shocks in the distant geomagnetic tail, is shown to support a nonstandard plasma wave mode with frequencies between the ion and electron plasma frequencies and parallel phase speed above the ion, but well below the electron, thermal speed. The hole mode can be destabilized by a positive slope in the low parallel velocity electron distribution, and the growth rate is strongly enhanced if the electron parallel temperature exceeds the perpendicular temperature; the mode can also be excited by a hot, fast ion beam. The hole modes exist only for a narrow range of propagation angles about the magnetic field direction.

Coroniti, Ferdinand V.↗

DOE OSTI2025

Imaging Valence Electron Rearrangement in a Chemical Reaction Using Hard X-Ray Scattering

We have observed the signatures of valence electron rearrangement in photoexcited ammonia using ultrafast hard x-ray scattering. Time-resolved x-ray scattering is a powerful tool for imaging structural dynamics in molecules because of the strong scattering from the core electrons localized near each nucleus. Such core-electron contributions generally dominate the differential scattering signal, masking any signatures of rearrangement in the chemically important valence electrons. Ammonia represents an exception to the typically high core-to-valence electron ratio. Here, we measured 9.8 keV x-ray scattering from gas-phase deuterated ammonia following photoexcitation via a 200 nm pump pulse to the 3s Rydberg state. We observed changes in the recorded scattering patterns due to the initial photoexcitation and subsequent deuterium dissociation. Ab initio calculations confirm that the observed signal is sensitive to the rearrangement of the single photoexcited valence electron as well as the interplay between adiabatic and nonadiabatic dissociation channels. The use of ultrafast hard x-ray scattering to image the structural rearrangement of single valence electrons constitutes an important advance in tracking valence electronic structure in photoexcited atoms and molecules.

Gabalski, Ian [SLAC National Accelerator Laborator↗

NASA NTRS2006

Physics-based Tests to Identify the Accuracy of Solar Wind Ion Measurements: A Case Study with the Wind Faraday Cups

We present techniques for comparing measurements of velocity, temperature, and density with constraints imposed by the plasma physics of magnetized bi-Maxwellian ions. Deviations from these physics-based constraints are interpreted as arising from measurement errors. Two million ion spectra from the Solar Wind Experiment Faraday Cup instruments on the Wind spacecraft are used as a case study. The accuracy of velocity measurements is determined by the fact that differential flow between hydrogen and helium should be aligned with the ambient magnetic field. Modeling the breakdown of field alignment suggests velocity uncertainties are less than 0.16% in magnitude and 3deg in direction. Temperature uncertainty is found by examining the distribution of observed temperature anisotropies in high-beta solar wind intervals where the firehose, mirror, and cyclotron microinstabilities should drive the distribution to isotropy. The presence of a finite anisotropy at high beta suggests overall temperature uncertainties of 8%. Hydrogen and helium number densities are compared with the electron density inferred from observations of the local electron plasma frequency as a function of solar wind speed and year. We find that after accounting for the contribution of minor ions, the results are consistent with a systematic offset between the two instruments of 34%. The temperature and density methods are sensitive to non-Maxwellian features such as heat flux and proton beams and as a result are more suited to slow solar wind where these features are rare. These procedures are of general use in identifying the accuracy of observations from any solar wind ion instrument.

Kasper, J. C.↗

DOE OSTI2025

High-Pressure Electrides: A Quantum Chemical Perspective

It has long been assumed that all matter will adopt simple close-packed lattices and become metallic under pressure, in accordance with the Thomas–Fermi–Dirac (TFD) model. However, this model struggles to explain pressure-driven complex structural transitions that have been observed in elements, including sodium, challenging our conventional understanding of compressed matter. Moreover, in stark contrast to the TFD model, first-principles calculations suggest that various elements and compounds become electrides under pressure. Electrides, characterized by concentrations of charge density at interstitial regions, can be thought of as ionic compounds where electrons behave as the anions. Though ambient-pressure molecular electrides have been extensively studied via experiments and computations, high-pressure electrides (HPEs) are not well-understood. The identification and characterization of HPEs have been, to date, based purely on theory, including topological analysis of the electron density and the electron localization function. Here, we review these theoretical analysis tools and suggest guidelines that can be used to classify systems as electrides. Moreover, we describe models used to rationalize the electronic structure of HPEs, drawing parallels with ambient-pressure molecular systems, and encourage the development of experimental techniques that provide evidence for the theoretically calculated charge localization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Surface Local Impurity Scattering as a Probe for Topological Kondo Insulators

Shortly after the discovery of topological band insulators, topological Kondo insulators (TKIs) is also theoretically predicted. The latter has ignited revival interest in the properties of Kondo insulators. Currently, the feasibility of topological nature in SmB 6 is intensively analyzed by several complementary probes. Here by starting with a minimal-orbital Anderson lattice model, the local electronic structure is explored in a Kondo insulator. It is showed that the two strong topological regimes sandwiching the weak topological regime give rise to a single Dirac cone, which is located near the center or corner of the surface Brillouin zone. It is further found that, when a single impurity is placed on the surface, low-energy resonance states are induced in the weak scattering limit for the strong TKI regimes and the resonance level moves monotonically across the hybridization gap with the strength of impurity scattering potential; while low energy states can only be induced in the unitary scattering limit for the weak TKI regime, where the resonance level moves universally toward the center of the hybridization gap. These impurity-induced low-energy quasiparticles will lead to characteristic signatures in scanning tunneling microscopy/spectroscopy, which has recently found success in probing into exotic properties in heavy fermion systems.

36 MATERIALS SCIENCE↗

NASA NTRS2019

Distorted Perovskites for High Voltage Dielectric Capacitors

There are several mechanisms which have been proposed for the existence of colossal dielectric constant in the class of perovskite calcium copper titanate (CaCu3Ti4O12 or CCTO) materials. Researches indicate that existence of twinning parallel to (100) (001) and (010) planes causes planar defects and causes changes in local electronic structure. This change can cause insulating barriers locally which contribute to the large dielectric values irrespective of processing. The combination of insulating barriers, defects and displacements caused by twinning have been attributed to the generation of large dielectric constant in CCTO. To examine some of these arguments some researchers replaced Ca with other elements and evaluated this concept. In this study we present the synthesis and characterization of Ga2/3Cu3Ti4O12-xNx (GCTON) material. This provides both distortion due to atomic size difference and defects due to insertion of nitrogen. The morphology of the compound was determined to show that processing has tremendous effect on the dielectric values. The resistivity of GCTON was several order higher than CCTO and dielectric constant was higher than 10,000.

Gill, Puneet↗

NASA NTRS1977

Plasma wave electric fields in the solar wind - Initial results from Helios 1

Plasma-wave measurements by Helios 1 show that the electric-field intensities in the solar wind are usually very low, much lower than those for comparable measurements near earth, where particles moving upstream from the bow shock often cause large disturbances in the solar wind. The most commonly occurring plasma wave detected by Helios is a sporadic emission at frequencies from about 1 to 10 kHz, between the electron and ion plasma frequencies. These waves are thought to be ion acoustic waves Doppler-shifted upward in frequency from below the ion plasma frequency. The maximum electric-field intensity of these waves is a few hundred microvolts per meter. At higher frequencies, from about 20 to 100 kHz, electron plasma oscillations are detected at frequencies near the local electron plasma frequency. These electron plasma oscillations are more intense, with field strengths sometimes as large as a few millivolts per meter, but occur very infrequently. Both the ion acoustic waves and the electron plasma oscillations show a tendency to occur at higher frequencies closer to the sun but no pronounced variation in intensity with radial distance from the sun. In four cases, electron plasma oscillations have been found in association with type III radio bursts.

Gurnett, D. A.↗

NASA NTRS1998

Electronics Manufacturer Provided With Testing and Evaluation Data Necessary to Obtain Additional Orders

A local electronics manufacturer, the Sterling Manufacturing Company, was presented with the opportunity to supply 30,000 automotive cellular antennas to a European subsidiary of a large U.S. auto manufacturer. Although the company built an antenna that they believed would meet the auto manufacturer's specifications, they were unable to conduct the necessary validation tests in-house. They decided to work with NASA Lewis Research Center's Space Electronics Division, which, as part of its technology development program, evaluates the performance of antennas in its Microwave Systems Lab to assess their capabilities for space communications applications. Data measured in Lewis' Microwave Systems Lab proved that Sterling's antenna performed better than specified by the auto manufacturer.

Source record↗

DOE OSTI2026

Ultrafast Formation of Jahn–Teller Polarons Revealed by State-Selective Excitation in Correlated Spinel Co 3 O 4

Jahn–Teller polarons are quasiparticles that stem from symmetry breaking and strong local electron–phonon coupling. They originate from an excess charge carrier being dressed by a local lattice distortion, caused by the Jahn–Teller effect, and they critically impact electrical, structural, and magnetic properties in transition metal oxides. The observation of the microscopic steps involved in their formation is essential for enabling control over material properties through the targeted activation of local, site-specific modifications with light pulses. While Jahn–Teller distortion associated with polaron formation was predicted to contribute significantly to changes in electronic band gap and optical properties in Co 3 O 4 , its experimental observation remains elusive, requiring signatures of local symmetry reduction. In this work, we demonstrate Jahn–Teller polaron formation in spinel Co 3 O 4 . By exciting electronic transitions at 3.10 eV and 1.55 eV, we target either the Oh Cobalt(III) or the Td Cobalt(II) ions, and drive the subsequent coherent responses of the system through two different pathways. For the former, we demonstrate that ligand-to-metal charge transfer leads to Jahn–Teller polaron formation, which is linked to the deformation potential and magnetoelastic coupling. For the latter, we identify the coherent excitation of a T 2g phonon mode launched by on-site d-d electronic transitions. Key to our observations is the ability to target site-specific electronic excitations in spinel Co 3 O 4 using ultrafast optical pulses, while monitoring the ensuing low-energy collective modes through the coherent time-domain response of the material. Our approach, which combines the comparative analysis of experimental fingerprints with the support from density functional theory calculations, is broadly applicable to systems in which Jahn–Teller polaron physics has been theoretically predicted but remains experimentally unverified, and it underscores the potential of electronic-state targeting as a route to selectively excite and probe quasiparticle dynamics in solids.

Lattices↗

NASA NTRS1989

Plasma wave observations during electron beam experiments at high altitudes

Electron beam experiments on the nearly geosynchronous P78-2 satellite conducted in 1979 resulted in observations of intense radiation near the local electron gyrofrequency. These signals resembled naturally occurring f(ce) waves during the same period. The amplitude of the simulated waves depended upon beam parameters. During 50-eV beam operations, current levels of 10 microamps produced strong emissions. Current levels of 1 microamp and 100 microamps did not. These emissions correspond in time to previously reported observations of electron distributions, which suggest heating of the local thermal plasma. Sufficient power is in the observed emissions to explain some aspects of the heated electron distributions observed during the experiments.

Olsen, R. C.↗

DOE OSTI2024

The interplay of excitonic delocalization and vibrational localization in optical lineshapes: A variational polaron approach

The dynamics of molecular excitonic systems are complicated by a competition between electronic coupling (which drives delocalization) and vibrational-electronic (vibronic) interactions (which tend to encourage electronic localization). A particular challenge of molecular systems is that they typically possess a large number of independent vibrations, with frequencies often spanning the entire spectrum of relevant electronic energy gaps. Recent spectroscopic observations and numerical simulations on a water-soluble chlorophyll-binding protein (WSCP) reveal a transition between two regimes of vibronic behavior, a Redfield-like regime in which low-frequency vibrations respond to a delocalized excitonic state, and a Förster-like regime where high-frequency vibrations act as incoherent excitations on individual pigments. Although numerical simulations can reproduce these effects, there is a need for a simple, systematic theory that accurately describes the smooth transition between these two regimes in experimental spectra. Here we address this challenge by generalizing the variational polaron transform approach of [Bloemsma et al., Chem. Phys. 481, 250 (2016)] to include arbitrary bath densities for systems with or without symmetry. We benchmark this theory against both numerical matrix-diagonalization methods and experimental 77 K fluorescence spectra for two WSCP variants, obtaining quite satisfactory agreement in both cases. Here, we apply this theory to offer an explanation for the large loss in apparent electronic coupling in the WSCP Q57K mutant and to examine the likely impact of the interplay between excitonic delocalization and vibrational localization on vibrational sideband shapes and apparent coupling strengths in high-resolution optical spectra for chlorophyll-protein complexes such as WSCP.

14 SOLAR ENERGY↗

DOE OSTI2026

Lattice vacancy migration barriers in Fe-Ni alloys, and an indication as to why Ni atoms diffuse slowly: A first-principles study

Lattice vacancy migration barriers in ferromagnetic Fe 𝑥 ⁢Ni 1−𝑥 alloys (0.4 ≤ 𝑥 ≤ 0.6) are accurately quantified within the framework of ab initio electronic structure calculations using the nudged elastic band (NEB) method. Both the atomically disordered (A1) fcc phase, as well as the atomically ordered, tetragonal L⁢1 0 phase—which is under consideration as a material for a rare-earth-free gap magnet for advanced engineering applications—are investigated. Across an ensemble of NEB calculations performed on supercell configurations spanning a range of compositions and containing disordered, partially ordered, and fully ordered structures, we find that Ni-vacancy interchanges encounter significantly higher energetic barriers than do Fe-vacancy interchanges. We contend that this aspect is a key factor in determining the differences in mobility between Fe and Ni atoms in this ferromagnetic alloy. Moreover, we are able to interpret these findings in terms of the ferromagnetic alloy's underlying spin-polarized electronic structure. Specifically, we report a coupling between the size of local lattice distortions and the magnitude of the local electronic spin polarization around vacancies. This causes Fe atoms to relax into lattice vacancies, while Ni atoms remain rigidly fixed to their original lattice positions. These results give atomic-scale insight into the longstanding experimental observation that Ni exhibits remarkably slow atomic diffusion in Fe-Ni alloys.

density functional theory↗

NASA NTRS1985

The downshift of electron plasma oscillations in the electron foreshock region

Electron plasma oscillations in the earth's electron foreshock region are observed to shift above and below the local electron plasma frequency. As plasma oscillations shift downward from the plasma frequency, their bandwidth increases and their wavelength decreases. Observations of plasma oscillations well below the plasma frequency are correlated with times when ISEE 1 is far downstream of the electron foreshock boundary. Although wavelengths of plasma oscillations below the plasma frequency satisfy k x lambda-De approximately 1 the Doppler shift due to the motion of the solar wind is not sufficient to produce the observed frequency shifts. A beam-plasma interaction with beam velocities on the order of the electron thermal velocity is suggested as an explanation for plasma oscillations above and below the plasma frequency. Frequency, bandwidth, and wavelength changes predicted from the beam-plasma interaction are in good agreement with the observed characteristics of plasma oscillations in the foreshock region.

Fuselier, S. A.↗