Theory of valence-band and core-level photoemission from plutonium dioxide

0452005 - FZÚ 2016 RIV GB eng C - Konferenční příspěvek (zahraniční konf.)
Kolorenč, Jindřich - Kozub, Agnieszka L. - Shick, Alexander
Theory of valence-band and core-level photoemission from plutonium dioxide.
Journal of Physics: Conference Series. Vol. 592. Bristol: IOP Publishing Ltd,, 2015, 012054. ISSN 1742-6588.
[International Conference on Strongly Correlated Electron Systems 2014 (SCES2014). Grenoble (FR), 07.07.2014-14.07.2014]
Grant CEP: GA ČR(CZ) GAP204/10/0330
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

The correlated-band theory implemented as a combination of the local-density approximation with the dynamical mean-field theory is applied to PuO2. An insulating electronic structure, consistent with the experimental valence-band photoemission spectra, is obtained. The calculations yield a nonmagnetic ground state that is characterized by a noninteger filling of the plutonium 5f shell. The noninteger filling as well as the satellites appearing in the 4f core-level photoemission spectra originate in a sizable hybridization of the 5f shell with the 2p states of oxygen.
Trvalý link: http://hdl.handle.net/11104/0253044