Record Details

Title:
Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
Affiliation(s):
EuXFEL staff, Other
Author group:
Theory
Topic:
Scientific area:
Abstract:
The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: $UO_{2},N_{p}O_{2}, and PuO_{2}$. The calculated band gaps and the valence-band electronic structure are in very good agreement with the optical absorption experiments as well as with the photoemission spectra. The hybridization of the actinide $5f$ shell with the 2p states of oxygen is found to be relatively large; it increases the filling of the $5f$ orbitals from the nominal ionic configurations with two, three, and four electrons to nearly half-integer values 2.5, 3.4, and 4.4. The large hybridization leaves an imprint also on the core-level photoemission spectra in the form of satellite peaks. It is demonstrated that these satellites are accurately reproduced by the LDA+DMFT calculations.
Imprint:
American Physical Society, 2015
Journal Information:
Physical Review B, 92 (8), 085125 (2015)
Related external records:
Language(s):
English
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