Multielectronic and multiatomic effects in the U O4,5 x-ray absorption spectroscopy of uranium dioxide

In order to explain all of the spectral features observed in the U O4,5 x-ray absorption spectrum of uranium dioxide (UO2), it is necessary to include both multielectron effects and multiatomic effects. The 5d (core hole)-5f (electron) angular momentum coupling that gives rise to the giant resonance...

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Veröffentlicht in:	Journal of vacuum science & technology. A, Vacuum, surfaces, and films Vacuum, surfaces, and films, 2023-12, Vol.41 (6)
Hauptverfasser:	Tobin, J. G., Ramanantoanina, H., Daul, C., Yu, S.-W.
Format:	Artikel
Sprache:	eng
Schlagworte:	Angular momentum coupling Chemical compounds Density functional theory Electron scattering Extended X-ray absorption fine structure Ligand fields MATERIALS SCIENCE Near edge X-ray absorption fine structure spectroscopy Spin-orbit interactions Uranium X-ray absorption spectroscopy
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creator	Tobin, J. G. Ramanantoanina, H. Daul, C. Yu, S.-W.
description	In order to explain all of the spectral features observed in the U O4,5 x-ray absorption spectrum of uranium dioxide (UO2), it is necessary to include both multielectron effects and multiatomic effects. The 5d (core hole)-5f (electron) angular momentum coupling that gives rise to the giant resonance has been treated within ligand field density functional theory, and the electron scattering that generates the extended x-ray absorption fine structure has been included via the spectral simulation program FEFF: both within a UO8 fluorite cluster picture. An atomic model is insufficient to explain all of the observed spectral features.
doi_str_mv	10.1116/6.0002969
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subjects	Angular momentum coupling Chemical compounds Density functional theory Electron scattering Extended X-ray absorption fine structure Ligand fields MATERIALS SCIENCE Near edge X-ray absorption fine structure spectroscopy Spin-orbit interactions Uranium X-ray absorption spectroscopy
title	Multielectronic and multiatomic effects in the U O4,5 x-ray absorption spectroscopy of uranium dioxide
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