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.

contribution to proceedings of SCES 2014, 6 pages, 3 figures

References in corpus (3)

• Nature of the 5f states in actinide metals
• Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
• Theory of Core-Level Photoemission and the X-ray Edge Singularity Across the Mott Transition