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arXiv · 2505.14284

Localization versus hybridization of $f$ states in actinide and lanthanide dioxides probed in core-level photoemission spectra

Sergei M. Butorin
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Abstract

The degrees of the localization and hybridization of the valence $f$ states/covalency of the chemical bonding in actinide and lanthanide dioxides were investigated using the atomic, crystal-field multiplet and Anderson impurity model (AIM) approaches to calculate actinide $5d$ and lanthanide $3d$ x-ray photoemission spectra (XPS). The actinide $5d$ XPS can be largely described within atomic, crystal-field multiplet theory due to an extended multiplet structure as a result of the strong interaction of $5f$ electrons with a $5d$ core hole. The multiplet structure was found to be quite sensitive to the oxidation state of actinides. In turn, the lanthanide $3d$ XPS description requires the AIM-type of calculations due to significant $4f-$O $2p$ hybridization effects. As a result derived from the analysis of the XPS spectra, an increase in the $f$-shell occupancy in the ground state due to the $f-$O $2p$ hybridization and covalency of the chemical bonding appears to be higher in lanthanide dioxides as compared to actinide dioxides.

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Sergei M. Butorin. 2025-05-20. Localization versus hybridization of $f$ states in actinide and lanthanide dioxides probed in core-level photoemission spectra. https://arxiv.org/abs/2505.14284

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