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Theory of valence-band and core-level photoemission from plutonium dioxide
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SYSNO ASEP 0452005 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title Theory of valence-band and core-level photoemission from plutonium dioxide Author(s) Kolorenč, Jindřich (FZU-D) RID, ORCID, SAI
Kozub, Agnieszka L. (FZU-D)
Shick, Alexander (FZU-D) RID, ORCIDSource Title Journal of Physics: Conference Series. Vol. 592. - Bristol : IOP Publishing Ltd,, 2015 - ISSN 1742-6588 Pages 012054 Number of pages 6 s. Publication form Print - P Action International Conference on Strongly Correlated Electron Systems 2014 (SCES2014) Event date 07.07.2014-14.07.2014 VEvent location Grenoble Country FR - France Event type WRD Language eng - English Country GB - United Kingdom Keywords electronic-structure calculations ; dynamical mean-field theory ; Mott insulators ; actinides ; oxides ; photoemission Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP204/10/0330 GA ČR - Czech Science Foundation (CSF) Institutional support FZU-D - RVO:68378271 UT WOS 000352239200054 EID SCOPUS 84925321695 DOI 10.1088/1742-6596/592/1/012054 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2016
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