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) |
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Hauptverfasser: | , , , |
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. |
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ISSN: | 0734-2101 1520-8559 |
DOI: | 10.1116/6.0002969 |