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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Perspectives on Designer Photocathodes for X-ray Free-Electron Lasers: Influencing Emission Properties with Heterostructures and Nanoengineered Electronic States

Here, the development of photoemission electron sources to specifically address the competing andnincreasingly stringent requirements of advanced light sources such as X-ray Free Electron Lasers (XFELs) motivates a comprehensive material-centric approach that integrates predictive compu- tational physics models, advanced nano-synthesis methods, and sophisticated surface science char- acterization with in situ correlated study of photoemission performance and properties. Related efforts in material science are adopting various forms of nanostructure (such as compositionally graded stoichiometry in heterostructured architectures, and quantum features) allowing for tailored electronic structure to control and enhance opto-electronic properties. These methods influence the mechanisms of photoemission (absorption, transport, and emission) but have not, as yet, been systematically considered for use in photocathode applications. Recent results and near-term op- portunities are described to exploit controlled functionality of nanomaterials for photoemission. An overview of the requirements and status is provided.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Robustness of electronic screening effects in electron spectroscopies: Example of V 2 O 5

In bulk and low-dimensional extended systems, the screening of excitations by the electron cloud is a key feature governing spectroscopic properties. Widely used computational approaches, especially in the framework of many-body perturbation theory, such as the GW approximation and the resulting approximate Bethe-Salpeter equation, are explicitly formulated in terms of the screened Coulomb interaction. In the present work, we explore the effect of screening in absorption and electron energy loss spectroscopy, concentrating on the effect of local distortions on the screening and elucidating the resulting changes in the various spectra. Using the layered bulk oxide V 2 O 5 as prototype material, we show in which way local distortions affect the screening, and in which way changes in the screening impact electron energy loss and absorption spectra including excitons. We highlight cancellations that make many-body effects in the spectra very robust with respect to structural modifications, while the band structure undergoes significant changes and the nature of the excitations may also be affected. Here, this yields insight concerning the structure-properties relations that are crucial for the use of V 2 O 5 as energy storage material, and more generally, that may be used to optimize the analysis and the calculation of electronic spectra in complex materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Calibration of the liquid argon ionization response to low energy electronic and nuclear recoils with DarkSide-50

DarkSide-50 has demonstrated the high potential of dual-phase liquid argon time projection chambers in exploring interactions of WIMPs in the GeV=c 2 mass range. The technique, based on the detection of the ionization signal amplified via electroluminescence in the gas phase, allows us to explore recoil energies down to the sub-keV range. We report here on the DarkSide-50 measurement of the ionization yield of electronic recoils down to ~180 eV er , exploiting 37 Ar and 39 Ar decays, and extrapolated to a few ionization electrons with the Thomas-Imel box model. Further, we present a model-dependent determination of the ionization response to nuclear recoils down to ~500 eV nr , the lowest ever achieved in liquid argon, using in situ neutron calibration sources and external datasets from neutron beam experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Fully ab-initio all-electron calculation of dark matter-electron scattering in crystals with evaluation of systematic uncertainties

We calculate target-material responses for dark matter–electron scattering at the all-electron level using atom-centered Gaussian basis sets. The all-electron effects enhance the material response at high momentum transfers from dark matter to electrons, q ≳ O ( 10 α m e ) , compared to calculations using conventional plane wave methods, including those used in ; this enhances the expected event rates at energy transfers E ≳ 10 eV , especially when scattering through heavy mediators. We carefully test a range of systematic uncertainties in the theory calculation, including those arising from the choice of basis set, exchange-correlation functional, number of unit cells in the Bloch sum, k -mesh, and neglect of scatters with very high momentum transfers. We provide state-of-the-art crystal form factors, focusing on silicon and germanium. Our code and results are made publicly available as a new tool, called (“”). Published by the American Physical Society 2024

Dreyer, Cyrus E.↗
DOE OSTI2015

Significant Reduction of Lattice Thermal Conductivity by the Electron-Phonon Interaction in Silicon with High Carrier Concentrations: A First-Principles Study

The electron-phonon interaction is well known to create major resistance to electron transport in metals and semiconductors, whereas fewer studies are directed to its effect on phonon transport, especially in semiconductors. Herein we calculate the phonon lifetimes due to scattering with electrons (or holes), combine them with the intrinsic lifetimes due to the anharmonic phonon-phonon interaction, all from first principles, and evaluate the effect of the electron-phonon interaction on the lattice thermal conductivity of silicon. Unexpectedly, we find a significant reduction of the lattice thermal conductivity at room temperature as the carrier concentration goes above 1019 cm –3 (the reduction reaches up to 45% in p-type silicon at around 1021 cm –3 ), a range of great technological relevance to thermoelectric materials.

42 ENGINEERING↗
DOE OSTI2016

Interaction of an ultrarelativistic electron bunch train with a W-band accelerating structure: High power and high gradient

Electron beam interaction with high frequency structures (beyond microwave regime) has a great impact on future high energy frontier machines. We report on the generation of multimegawatt pulsed rf power at 91 GHz in a planar metallic accelerating structure driven by an ultrarelativistic electron bunch train. This slow-wave wakefield device can also be used for high gradient acceleration of electrons with a stable rf phase and amplitude which are controlled by manipulation of the bunch train. To achieve precise control of the rf pulse properties, a two-beam wakefield interferometry method was developed in which the rf pulse, due to the interference of the wakefields from the two bunches, was measured as a function of bunch separation. As a result, measurements of the energy change of a trailing electron bunch as a function of the bunch separation confirmed the interferometry method.

Wang, D.↗
DOE OSTI2016

Complete solution of electronic excitation and ionization in electron-hydrogen molecule scattering

The convergent close-coupling method has been used to solve the electron-hydrogen molecule scattering problem in the fixed-nuclei approximation. Excellent agreement with experiment is found for the grand total, elastic, electronic-excitation, and total ionization cross sections from the very low to the very high energies. This shows that for the electronic degrees of freedom the method provides a complete treatment of electron scattering on molecules as it does for atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2017

Spin-Orbit Coupling Controlled J = 3 / 2 Electronic Ground State in 5 d 3 Oxides

Spin-orbit entanglement in 5d-based transition metal oxides (TMOs) has been identified as a route to a host of unconventional physical states including quantum spin liquids, Weyl semimetals, and axion insulators. Yet despite intense interest, no clear rules have emerged for the treatment of spin-orbit coupling (SOC) in 5d TMOs outside of idealised LS or jj coupling paradigms. This is exemplified in 5d 3 oxides in which an orbitally-quenched singlet ground state is anticipated, yet SOC is manifest in the observed magnetic properties. Here we solve this long-outstanding puzzle by revealing that the electronic ground state of Os5+ 5d 3 ions is an unquenched J = 3/2 state. Resonant inelastic x-ray scattering (RIXS) in Ca3LiOsO6 and Ba 2 YOsO 6 exposes a SOC-controlled splitting of the t 2g manifold. The results are successfully described using an intermediate-coupling framework in which oxygen hybridisation promotes the breakdown of the orbital singlet. This framework opens the door to realistic treatment of SOC across a range of 5d TMOs beyond the 5d 3 case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Control of Grid-Connected Multiport MV Power Electronics Energy Hub: Preprint

In this paper a new concept of multiport modular medium-voltage power electronics hub (M3PE-HUB) is introduced for future power grid. The goal for this project is to design, develop, and demonstrate foundational technologies and capabilities for multiport power electronics energy hubs that can serve as intelligent devices to coordinate and control several different sources and loads. In this paper, the architecture of the controller, the central controls, and its verification is presented.

controls↗
DOE OSTI2019

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd 1-x Mn x Te alloy

The structural, electronic and magnetic properties of Cd 1-x Mn x Te alloy in the zinc-blende (ZB) phase within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA) are studied. In particular, we employ GGA+U SIC method that gives a better description of systems with strong Coulomb correlations of the d-electrons. First, we discuss implementation of GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloy is modelled at some selected compositions by ordered structures described in terms of periodically repeated supercells for the compositions x = 0.25, 0.5, and 0.75. The compositional dependence of the lattice constant, electronic band structure and partial densities of states of ferromagnetic Cd 1-x Mn x Te alloy are studied. We estimate the spin-exchange splitting energies produced by the Mn 3d-states and determine the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of ferromagnetic Cd 1-x Mn x Te alloy are also presented. Our calculations using GGA+U SIC approach agree well with the available experimental data and other calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Exploration of metastability and hidden phases in correlated electron crystals visualized by femtosecond optical doping and electron crystallography

Characterizing and understanding the emergence of multiple macroscopically ordered electronic phases through subtle tuning of temperature, pressure, and chemical doping has been a long-standing central issue for complex materials research. We report the first comprehensive studies of optical doping–induced emergence of stable phases and metastable hidden phases visualized in situ by femtosecond electron crystallography. The electronic phase transitions are triggered by femtosecond infrared pulses, and a temperature–optical density phase diagram is constructed and substantiated with the dynamics of metastable states, highlighting the cooperation and competition through which the macroscopic quantum orders emerge. These results elucidate key pathways of femtosecond electronic switching phenomena and provide an important new avenue to comprehensively investigate optical doping–induced transition states and phase diagrams of complex materials with wide-ranging applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)↗
DOE OSTI2019

The development programme of cathodes and electron guns for the Hollow Electron Lenses of the High Luminosity LHC project1

The High Luminosity LHC project (HL-LHC) foresees the construction and installation of important new equipment to increase the performance of the LHC machine. The Hollow Electron Lens (HEL) is a promising system to control the beam halo. It improves the beam collimation system of the HL-LHC and mitigates possible equipment damage in case of failure scenarios from halo losses. The halo can store up to 30 MJ energy. The specifications for this new device are quite demanding. The source, an electron gun with an annular shaped cathode, has to deliver a current up to 5 A. This is five times higher than the current in the existing electron lenses in Fermi and Brookhaven national laboratories. This note describes the programme carried out to design and test high-perveance guns equipped with two types of high-performance scandate cathodes. The size of the final gun is now considerably smaller than the one of the first prototype, allowing a reduction of diameter and cost of the superconducting magnet system used to steer the electron beam. The tests carried out at FNAL, BVERI and BJUT demonstrated that the developed cathodes fulfil the specifications and can supply a 5 A fully Space Charge Limited (SCL) current.

43 PARTICLE ACCELERATORS↗