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
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Zusammenfassung: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.
ISSN:0734-2101
1520-8559
DOI:10.1116/6.0002969