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.

引用

页数：6

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