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

被引：1
|
作者：
Kolorenc, Jindrich [1 ]
Kozub, Agnieszka L. [1 ,2 ]
Shick, Alexander B. [1 ]
机构：
[1] Acad Sci Czech Republ, Inst Phys, Prague 18221, Czech Republic
[2] Gdansk Univ Technol, Fac Appl Phys & Math, PL-80233 Gdansk, Poland
来源：
INTERNATIONAL CONFERENCE ON STRONGLY CORRELATED ELECTRON SYSTEMS 2014 (SCES2014) | 2015年 / 592卷
关键词：
ELECTRONIC-STRUCTURE; ELEMENTS; LIMIT;
D O I：
10.1088/1742-6596/592/1/012054
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
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.
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页数：6
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