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.
Authors
- Jindřich Kolorenč,
- Agnieszka Kozub link open in new tab ,
- Alexander Shick
Additional information
- DOI
- Digital Object Identifier link open in new tab 10.1088/1742-6596/592/1/012054
- Category
- Publikacja w czasopiśmie
- Type
- publikacja w in. zagranicznym czasopiśmie naukowym (tylko język obcy)
- Language
- angielski
- Publication year
- 2015
