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

International Conference on Strongly Correlated Electron Systems 2014

Koloren, Jindich^1 ; Kozub, Agnieszka L.^1,2 ; Shick, Alexander B.^1

Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, Prague

182 21, Czech Republic^1

Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Narutowicza 11/12, Gdansk

80-233, Poland^2

关键词: Band theory;    Core-level photoemission;    Core-level photoemission spectra;    Dynamical mean-field theory;    Nonmagnetic groundstates;    Plutonium dioxide;    Valence band photoemission spectra;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/592/1/012054/pdf
DOI  :  10.1088/1742-6596/592/1/012054

来源: IOP

【 摘 要 】

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.