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At least 811 records · Page 45

Machine learning the electronic structure of matter across temperatures

Here, we introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML models that use DFT data, our models directly predict the local density of states (LDOS) of the electronic structure. This provides several advantages, including access to multiple observables such as the electronic density and electronic total free energy. Moreover, our models account for both the electronic and ionic temperatures independently, making them ideal for applications like laser heating of matter. We validate the efficacy of our LDOS-based models on a metallic test system. They accurately capture energetic effects induced by variations in ionic and electronic temperatures over a broad temperature range, even when trained on a subset of these temperatures. These findings open up exciting opportunities for investigating the electronic structure of materials under both ambient and extreme conditions.

Fiedler, Lenz↗

Influence of neutrino-electron scattering and neutrino-pair annihilation on hypermassive neutron star

Here, we investigate the influence of inelastic neutrino microphysics in general-relativistic magnetohydrodynamics simulations of a hypermassive neutron star. In particular, we include species/energy groups coupled neutrino-matter interactions, such as inelastic neutrino-electron scattering and electron-positron annihilation kernels, into simulations up to 50 ms. Neutrino-electron inelastic scattering is known to have effective neutrino-matter energy exchange. We show that, with neutrino-electron inelastic scattering, simulations predict 75% higher disc mass with slightly different mass-averaged compositions, and 18% more ejected mass with similar distributions. The enhancement of the mass of the disc and the ejecta results in stronger baryon pollution, leading to less favorable jet launching environments. Furthermore, neutrino luminosities are about 50%, 40%, and 30% higher for electron neutrino, electron antineutrino, and heavy-lepton neutrinos. In contrast, we do not see any significant impacts due to electron-positron annihilation.

79 ASTRONOMY AND ASTROPHYSICS↗

Numerical investigation of nonequilibrium electron effects on the collisional ionization rate in the collisional-radiative model

In this study, the interplay of kinetic electron physics and atomic processes in ultrashort laser-plasma interactions provides a comprehensive understanding of the impact of the electron energy distribution on plasma properties. Notably, nonequilibrium electrons play a vital role in collisional ionization, influencing ionization degrees and spectra. This paper introduces a computational model that integrates the physics of kinetic electrons and atomic processes, utilizing a Boltzmann equation for nonequilibrium electrons and a collisional-radiative model for atomic state populations. The model is used to investigate the influence of nonequilibrium electrons on collisional ionization rates and its effect on the population distribution, as observed in a widely known experiment. The study reveals a significant nonequilibrium electron presence during XFEL-matter interactions, profoundly affecting collisional ionization rates in the gas plasma, thereby necessitating careful consideration of the Collisional-Radiative model applied to such systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Phonon-Assisted Intertube Electronic Transport in an Armchair Carbon Nanotube Film

The electrical conductivity of a macroscopic assembly of nanomaterials is determined through a complex interplay of electronic transport within and between constituent nano-objects. Phonons play dual roles in this situation: their increased populations tend to reduce the conductivity via electron scattering, while they can boost the conductivity by assisting electrons to propagate through the potential-energy landscape. Here, we identified a phonon-assisted coherent electron transport process between neighboring nanotubes in temperature-dependent conductivity measurements on a macroscopic film of armchair single-wall carbon nanotubes. Through atomistic modeling of electronic states and calculations of both electronic and phonon-assisted junction conductances, we conclude that phonon-assisted conductance is the dominant mechanism for observed high-temperature transport in armchair carbon nanotubes. The unambiguous manifestation of coherent intertube dynamics proves a single-chirality armchair nanotube film to be a unique macroscopic solid-state ensemble of nano-objects promising for the development of room-temperature coherent electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Anomalous Resistivity and Electron Heating by Lower Hybrid Drift Waves during Magnetic Reconnection with a Guide Field

The lower hybrid drift wave (LHDW) has been a candidate for anomalous resistivity and electron heating inside the electron diffusion region of magnetic reconnection. In a laboratory reconnection layer with a finite guide field, quasielectrostatic LHDW (ES-LHDW) propagating along the direction nearly perpendicular to the local magnetic field is excited in the electron diffusion region. ES-LHDW generates large density fluctuations ($δn_{\text e}$, about 25% of the mean density) that are correlated with fluctuations in the out-of-plane electric field ($δE_Y$, about twice larger than the mean reconnection electric field). With a small phase difference (~ 30°) between two fluctuating quantities, the anomalous resistivity associated with the observed ES-LHDW is twice larger than the classical resistivity and accounts for 20% of the mean reconnection electric field. After we verify the linear relationship between $δn_{\text e}$ and $δE_Y$, anomalous electron heating by LHDW is estimated by a quasilinear analysis. The estimated electron heating is about 2.6 ± 0.3 MW / m 3 , which exceeds the classical Ohmic heating of about 2.0 ± 0.2 MW / m 3 . This LHDW-driven heating is consistent with the observed trend of higher electron temperatures when the wave amplitude is larger. Finally, presented results provide the first direct estimate of anomalous resistivity and electron heating power by LHDW, which demonstrates the importance of wave-particle interactions in magnetic reconnection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Electronic Band Structure of a Superconducting Nickelate Probed by the Seebeck Coefficient in the Disordered Limit

Superconducting nickelates are a new family of strongly correlated electron materials with a phase diagram closely resembling that of superconducting cuprates. While analogy with the cuprates is natural, very little is known about the metallic state of the nickelates, making these comparisons difficult. We probe the electronic dispersion of thin-film superconducting five-layer ( n = 5 ) and metallic three-layer ( n = 3 ) nickelates by measuring the Seebeck coefficient S . We find a temperature-independent and negative S / T for both n = 5 and n = 3 nickelates. These results are in stark contrast to the strongly temperature-dependent S / T measured at similar electron filling in the cuprate La 1.36 Nd 0.4 Sr 0.24 CuO 4 . The electronic structure calculated from density-functional theory can reproduce the temperature dependence, sign, and amplitude of S / T in the nickelates using Boltzmann transport theory. This demonstrates that the electronic structure obtained from first-principles calculations provides a reliable description of the fermiology of superconducting nickelates and suggests that, despite indications of strong electronic correlations, there are well-defined quasiparticles in the metallic state. Finally, we explain the differences in the Seebeck coefficient between nickelates and cuprates as originating in strong dissimilarities in impurity concentrations. Our study demonstrates that the high elastic scattering limit of the Seebeck coefficient reflects only the underlying band structure of a metal, analogous to the high magnetic field limit of the Hall coefficient. This opens a new avenue for Seebeck measurements to probe the electronic band structures of relatively disordered quantum materials. Published by the American Physical Society 2024

Grissonnanche, G. (ORCID:0000000251153125)↗

Probing Electronic Coherence between Core-Level Vacancies at Different Atomic Sites

The detailed understanding of electronic coherence in quantum systems requires measurements on the attosecond timescale. Attosecond x-ray pulses enable the study of electronic coherence in core-excited molecular systems. Here we report on the coherent motion of electrons in the 1,1-difluoroethylene ion following ionization of the K shell of the two nonequivalent carbon sites with a subfemtosecond x-ray pulse. Using the angular streaking technique to track the Auger-Meitner decay, we observe temporal modulations of the emission, indicating the electronic coherence of the core-excited ionic states, and extract a 6.5 ± 0.8 fs average lifetime of the core-level vacancies. A quantum-mechanical model is employed to interpret the measurement, and we find the observed temporal modulations are independent of charge density oscillations. This work opens a new regime of coherent electronic motion, beyond charge migration, where electronic coherence manifests in the nonlocal quantum correlation between atomic sites while charge density oscillation is absent. Our results broaden the landscape of electronic coherence in molecular systems. Published by the American Physical Society 2025

Wang, Jun (ORCID:000000031962895X)↗

An over-approximation of entropy for elemental multiconfigurational ground state electronic structures

The ability to predict the chemical and physical properties of a material is directly related to the structure and interactions of its electrons. For materials comprised of f-block elements (the lanthanides and actinides found in the last two rows of the periodic table), the complexity of electronic structure has presented great difficulty in understanding, modeling, and predicting material properties. The complexity of multiconfigurational ground state electronic structures is illustrated herein by the combinatorics of electron permutations within individual and cumulative occupancy configurations. A non-integer orbital occupancy representation of multiconfigurational ground states is described for superposition mixing between multiple near-energy degenerate occupancy configurations and generalized in such a way that established ground states are returned by approximation for elements with less-complex electronic structures. By considering the occupancy configurations as statistical mechanics macrostates, and the permutations of electrons as statistical mechanics microstates within those macrostates, an over-approximation of entropy for multiconfigurational elemental ground state electronic structures has been calculated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Study of electron-induced chemical transformations in polymers

In extreme ultraviolet (EUV) photoresist exposure, the primary and secondary electrons drive chemistry rather than the EUV photons themselves. These electrons have a wide range of energies below approximately 80 eV, which are capable of complex network of reactions during exposure. To better understand the ability of electrons of different energies within the EUV primary and secondary electron range, we want to characterize and compare the chemistry induced in pure polymer films by direct exposure to electrons. Thin films of poly(tert-butyl methacrylate), poly(methyl methacrylate), and poly(4-hydroxystyrene) were exposed to a 20 to 80 eV electron beam. Outgassing during exposure was characterized in-situ using a quadrupole residual gas analyzer. The thickness changes were measured using ellipsometry and chemical bond structure data were collected using Fourier-transform infrared spectroscopy (FTIR) after exposure to compare different exposure conditions. Poly(4-hydroxystyrene) demonstrated stability during electron exposures. Exposures of the other two materials led to outgassing of protecting groups, the intensity of which decayed in time. Outgassing, FTIR, and thickness loss data exhibited approximately linear relationships to each other.

Mueller, Maximillian↗

Unraveling Li growth kinetics in solid electrolytes due to electron beam charging

Revealing the local structure of solid electrolytes (SEs) with electron microscopy is critical for the fundamental understanding of the performance of solid-state batteries (SSBs). However, the intrinsic structural information in the SSB can be misleading if the sample’s interactions with the electron beams are not fully understood. In this work, we systematically investigate the effect of electron beams on Al-doped lithium lanthanum zirconium oxide (LLZO) under different imaging conditions. Li metal is observed to grow directly on the clean surface of LLZO. The Li metal growth kinetics and the morphology obtained are found to be heavily influenced by the temperature, accelerating voltage, and electron beam intensity. We prove that the lithium growth is due to the LLZO delithiation activated by a positive charging effect under electron beam emission. Our results deepen the understanding of the electron beam impact on SEs and provide guidance for battery material characterization using electron microscopy.

36 MATERIALS SCIENCE↗

Imaging of the electronic bonding of diamond at pressures up to 2 million atmospheres

Diamond shows unprecedented hardness. Because hardness is a measure of resistance of chemical bonds in a material to external indentation, the electronic bonding nature of diamond beyond several million atmospheres is key to understanding the origin of hardness. However, probing the electronic structures of diamond at such extreme pressure has not been experimentally possible. The measurements on the inelastic x-ray scattering spectra for diamond up to 2 million atmospheres provide data on the evolution of its electronic structures under compression. The mapping of the observed electronic density of states allows us to obtain a two-dimensional image of the bonding transitions of diamond undergoing deformation. The spectral change near edge onset is minor beyond a million atmospheres, while its electronic structure displays marked pressure-induced electron delocalization. Such electronic responses indicate that diamond’s external rigidity is supported by its ability to reconcile internal stress, providing insights into the origins of hardness in materials.

36 MATERIALS SCIENCE↗

Evidence for autotrophic growth of purple sulfur bacteria using pyrite as electron and sulfur source

ABSTRACT Purple sulfur bacteria (PSB) are capable of anoxygenic photosynthesis via oxidizing reduced sulfur compounds and are considered key drivers of the sulfur cycle in a range of anoxic environments. In this study, we show that Allochromatium vinosum (a PSB species) is capable of autotrophic growth using pyrite as the electron and sulfur source. Comparative growth profile, substrate characterization, and transcriptomic sequencing data provided valuable insight into the molecular mechanisms underlying the bacterial utilization of pyrite and autotrophic growth. Specifically, the pyrite-supported cell cultures (“py”’) demonstrated robust but much slower growth rates and distinct patterns from their sodium sulfide-amended positive controls. Up to ~200-fold upregulation of genes encoding various c - and b -type cytochromes was observed in “py,” pointing to the high relevance of these molecules in scavenging and relaying electrons from pyrite to cytoplasmic metabolisms. Conversely, extensive downregulation of genes related to LH and RC complex components indicates that the electron source may have direct control over the bacterial cells’ photosynthetic activity. In terms of sulfur metabolism, genes encoding periplasmic or membrane-bound proteins (e.g., FccAB and SoxYZ) were largely upregulated, whereas those encoding cytoplasmic proteins (e.g., Dsr and Apr groups) are extensively suppressed. Other notable differentially expressed genes are related to flagella/fimbriae/pilin(+), metal efflux(+), ferrienterochelin(−), and [NiFe] hydrogenases(+). Characterization of the biologically reacted pyrite indicates the presence of polymeric sulfur. These results have, for the first time, put the interplay of PSB and transition metal sulfide chemistry under the spotlight, with the potential to advance multiple fields, including metal and sulfur biogeochemistry, bacterial extracellular electron transfer, and artificial photosynthesis. IMPORTANCE Microbial utilization of solid-phase substrates constitutes a critical area of focus in environmental microbiology, offering valuable insights into microbial metabolic processes and adaptability. Recent advancements in this field have profoundly deepened our knowledge of microbial physiology pertinent to these scenarios and spurred innovations in biosynthesis and energy production. Furthermore, research into interactions between microbes and solid-phase substrates has directly linked microbial activities to the surrounding mineralogical environments, thereby enhancing our understanding of the relevant biogeochemical cycles. Our study represents a significant step forward in this field by demonstrating, for the first time, the autotrophic growth of purple sulfur bacteria using insoluble pyrite (FeS2) as both the electron and sulfur source. The presented comparative growth profiles, substrate characterizations, and transcriptomic sequencing data shed light on the relationships between electron donor types, photosynthetic reaction center activities, and potential extracellular electron transfer in these organisms capable of anoxygenic photosynthesis. Furthermore, the findings of our study may provide new insights into early-Earth biogeochemical evolutions, offering valuable constraints for understanding the environmental conditions and microbial processes that shaped our planet’s history.

59 BASIC BIOLOGICAL SCIENCES↗

Data-Driven Validation of NOvA's Convolutional Neural Network for Electron (Anti)Neutrino Selection

NOvA is a long-baseline neutrino oscillation experiment, designed to make measurements of several oscillation parameters using muon neutrino disappearance and electron neutrino appearance. It consists of two functionally equivalent detectors and utilizes the Fermilab NuMI neutrino beam. NOvA uses a convolutional neural network for particle identification of electron neutrino events with a validation process that includes several data-driven techniques. These Muon Removed studies ensure that our classifier performs the same on data as it does on simulation. In particular, Muon Removed Electron-Added studies involve selecting muon neutrino charged current events from both data and simulation and replacing the muon with a simulated electron of similar energy. For Muon Removed Bremsstrahlung and Muon Removed Decay-in-Flight studies, we remove muonic hits from cosmic muons that have either experienced Bremsstrahlung radiation or decayed in flight, producing samples of pure electromagnetic showers. Each of these electron neutrino-like samples are then evaluated by our classifier to obtain selection efficiencies. Our most recent analysis showed good agreement in the electron selection efficiency between data and simulation using these techniques. Furthermore, these cross-checks can be extended to corrections to our predicted electron neutrino signal. The impact of one such set of corrections on the overall analysis results were also evaluated in thesis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Search for Electron Neutrino Anomalies with the MicroBooNE Detector

The Micro Booster Neutrino Experiment (MicroBooNE) is a Liquid Argon Time Projection Chamber (LArTPC) located in the Booster Neutrino Beam at Fermi National Accelerator Laboratory. The experiment was devised to investigate a series of observed anomalies concerning short-baseline neutrino oscillation physics. The LArTPC technology enables the experiment to study neutrino-argon scattering with unprecedented detail.This thesis presents a cosmic-ray characterisation and rate measurement. The understanding of cosmic activity in the detector - MicroBooNE's dominant background - is then used to develop cosmic rejection tools. A flavour-agnostic neutrino selection is constructed, which forms the cornerstone of this and further analyses. Inclusive muon and electron charged-current neutrino interaction selections with unprecedented purity and efficiency are presented.The first fully-automated characterisation of electron neutrinos in a muon neutrino beam with the LArTPC detector technology is performed. The Booster Neutrino Beam has an energy peaking around 1GeV and an intrinsic electron content of approximately 0.5%. The analysis investigates electrons produced in charged-current electron neutrino interactions. The kinematics of the electrons are measured along with comparisons to simulation. Most of the systematic uncertainties are constrained using a data-driven sample of charged-current muon neutrino events. The measurement of electron neutrinos originating from the Booster Neutrino Beam is a crucial component towards understanding the nature of the observed excess of low-energy electromagnetic-like events at its predecessor, MiniBooNE.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Radiation Hardened Electronics for Reactor Environments

Radiation-hardened (rad-hard) electronics have been the shortcoming in nuclear sensing and instrumentation. Placing advanced sensors and associated electronics closer to a nuclear reactor core will improve reactor control and operation through increased signal accuracy, precision, and fidelity, resulting in safer, more efficient energy production. However, the extreme temperature and bombarding radiation environment of nuclear applications make research and development into electronics and electronic materials technologies essential to enabling improved safety, monitoring, and control of the existing nuclear reactor fleet and the next generation of reactors, including microreactors. To help the US Department of Energy (DOE) define a course for the Office of Nuclear Energy (NE)-funded rad-hard electronics research, Oak Ridge National Laboratory staff present this summary of the state-of-the-art (SOA) technology for the design and implementation of rad-hard electronics and systems, including research efforts and commercial offerings. A collection of technological gaps associated with reactor applications are compiled herein. Based on the radiation degradation mechanisms discussed in this report, along with the state-of-the-art summary survey and a compiled list of gaps, a high-level research plan of future NE funding direction was developed and is provided. This report outlines these activities and provides a summary of SOA electronics technology for rad-hard instrumentation in reactors, a list of the major technology gaps observed, and a draft plan for addressing the present and future needs of reactor instrumentation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Impact of Radiation on the Electronic Structure of MoS 2

Electrons in a semiconductor occupy states within certain energy ranges, called energy bands. The position of the Fermi level with respect to these energy bands determines the charge carrier type of the semiconductor. Molybdenum disulfide (MoS 2 ) is a two-dimensional, n-type semiconductor with potential applications in flexible electronics, transparent electronics, and optoelectronics. Electronic devices containing MoS 2 could be used in environments where radiation affects device performance. Thus, it is important to determine the impact of radiation on MoS 2 . A one-molecule-thick layer of MoS 2 (monolayer) and a two-molecule-thick layer of MoS 2 (bilayer) were placed onto different areas of a gold (Au) substrate containing 1.2-µm-deep holes. The MoS 2 was suspended over these holes but supported by the Au elsewhere on the substrate. This sample configuration was used to determine the effect of He + radiation on the electronic properties of the suspended MoS 2 and the Au-supported MoS 2 . The MoS 2 was irradiated by He+ ions in two stages. The energy bands of the MoS 2 were measured with respect to the Fermi level via photoelectron emission microscopy before irradiation and after each irradiation stage. From each measurement, the charge carrier type of the MoS 2 after the corresponding irradiation stage was determined. The Fermi levels of the suspended monolayer and bilayer decreased by ≈0.15 eV with respect to the bands during the first irradiation stage During the second irradiation stage, however, the Fermi levels didn’t change significantly. This lack of change supports the existence of a radiation threshold, above which the electronic properties of suspended MoS 2 remain the same. The Fermi levels of the supported monolayer and bilayer increased over the cumulative irradiation and didn’t show evidence of a threshold. Thus, suspended MoS 2 becomes less n-type as it is irradiated. Supported MoS 2 , however, becomes more n-type as it is irradiated. These results could inform the development of radiation tolerance standards for MoS 2 , and thus, radiation-tolerant MoS 2 -based electronics.

36 MATERIALS SCIENCE↗

Electron Spin Polarization in Large Electric Fields

This project investigated the effects of large electric fields on electron spin polarization in semiconductors, which is of interest for spin-based electronics (“spintronics”) and quantum information processing. It has been theoretically proposed that large electric fields could potentially preserve or amplify electron spin polarization, which would make it easier to generate, transport, and detect spin polarization in spin-based devices; however, previous measurements had not measured the response of electron spin polarization at large electric fields. During this project, methods to perform measurements of electron spin polarization at large electric fields were developed and performed using ultrafast time- and spatially-resolved magneto-optical spectroscopy, high-voltage pulses, and lock-in detection. The device geometry was engineered to reduce the threshold voltage required to reach the Gunn threshold, and the effect of optical illumination on the sample conductivity and Gunn oscillations was investigated. Electron spin polarization measurements were performed at electric fields up to and beyond the Gunn threshold for the device. The measurements showed that the electron spin polarization magnitude decreased with increasing electric field in the devices measured, and a spin amplification effect was not observed. However, these effects could potentially exist in a different material or in a material with a different doping concentration or in a different device geometry.

36 MATERIALS SCIENCE↗

Oblique instability of quasi-parallel whistler waves in the presence of cold and warm electron populations

Whistler waves propagating nearly parallel to the ambient magnetic field experience a nonlinear instability due to transverse currents when the background plasma has a population of sufficiently low energy electrons. Intriguingly, this nonlinear process may generate oblique electrostatic waves, including whistlers near the resonance cone with properties resembling oblique chorus waves in the Earth’s magnetosphere. Focusing on the generation of oblique whistlers, earlier analysis of the instability is extended here to the case where low-energy background plasma consists of both a “cold” population with energy of a few eV and a “warm” electron component with energy of the order of 100 eV. This is motivated by spacecraft observations in the Earth’s magnetosphere where oblique chorus waves were shown to interact resonantly with the warm electrons. The main new results are: 1) the instability producing oblique electrostatic waves is sensitive to the shape of the electron distribution at low energies. In the whistler range of frequencies, two distinct peaks in the growth rate are typically present for the model considered: a peak associated with the warm electron population at relatively low wavenumbers and a peak associated with the cold electron population at relatively high wavenumbers; 2) overall, the instability producing oblique whistler waves near the resonance cone persists (with a reduced growth rate) even in the cases where the temperature of the cold population is relatively high, including cases where cold population is absent and only the warm population is included; 3) particle-in-cell simulations show that the instability leads to heating of the background plasma and formation of characteristic plateau and beam features in the parallel electron distribution function in the range of energies resonant with the instability. The plateau/beam features have been previously detected in spacecraft observations of oblique chorus waves. However, they have been attributed to external sources and have been proposed to be the mechanism generating oblique chorus. In the present scenario, the causality link is reversed and the instability generating oblique whistler waves is shown to be a possible mechanism for formation of the plateau and beam features.

79 ASTRONOMY AND ASTROPHYSICS↗