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

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 nonmagnet...

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Bibliographic Details
Published in:arXiv.org 2014-12
Main Authors: Kolorenc, Jindrich, Kozub, Agnieszka L, Shick, Alexander B
Format: Article
Language:English
Subjects:
Band theory
Electronic structure
Mean field theory
Photoelectric emission
Plutonium
Plutonium dioxide
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.1412.2489