Počet záznamů: 1
Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
- 1.0452097 - FZÚ 2016 RIV US eng J - Článek v odborném periodiku
Kolorenč, Jindřich - Shick, Alexander - Lichtenstein, A.I.
Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory.
Physical Review. B. Roč. 92, č. 8 (2015), "085125-1"-"085125-10". ISSN 1098-0121. E-ISSN 2469-9969
Grant CEP: GA ČR GC15-05872J
Institucionální podpora: RVO:68378271
Klíčová slova: electronic-structure calculations * dynamical mean-field theory * Mott insulators * actinides * oxides * photoemission
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 3.718, rok: 2015
The local-density approximation combined with the dynamical mean-field theory (LDA+DMFT) is applied to the paramagnetic phase of light actinide dioxides: UO2, NpO2, and PuO2. 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.
Trvalý link: http://hdl.handle.net/11104/0253121
Počet záznamů: 1