Theory of valence-band and core-level photoemission from plutonium dioxide
Abstract
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.
- Publication:
-
Journal of Physics Conference Series
- Pub Date:
- March 2015
- DOI:
- 10.1088/1742-6596/592/1/012054
- arXiv:
- arXiv:1412.2489
- Bibcode:
- 2015JPhCS.592a2054K
- Keywords:
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- Condensed Matter - Strongly Correlated Electrons;
- Condensed Matter - Materials Science
- E-Print:
- contribution to proceedings of SCES 2014, 6 pages, 3 figures