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| Formato: | Preprint |
| Publicado: |
2025
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| Acceso en línea: | https://arxiv.org/abs/2505.14284 |
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| _version_ | 1866915295089655808 |
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| author | Butorin, Sergei M. |
| author_facet | Butorin, Sergei M. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_14284 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Localization versus hybridization of $f$ states in actinide and lanthanide dioxides probed in core-level photoemission spectra Butorin, Sergei M. Strongly Correlated Electrons 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. |
| title | Localization versus hybridization of $f$ states in actinide and lanthanide dioxides probed in core-level photoemission spectra |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2505.14284 |