Berlin 2015 – wissenschaftliches Programm
TT 67.1: Vortrag
Mittwoch, 18. März 2015, 15:00–15:15, H 3005
Electronic Structure and Core-Level Spectroscopy of Light Actinide Dioxides — •Jindrich Kolorenc — Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic
The correlated band theory implemented as a combination of the local density approximation with the dynamical mean-field theory (LDA+DMFT) is applied to UO2, NpO2, and PuO2 . The calculated band gaps and valence-band spectra are in very good agreement with optical absorption measurements and with experimental photoemission spectra. The relatively large hybridization of the actinide 5f shell with the p states of oxygen causes a sizable increase of the filling of the 5f orbitals from the nominal ionic configurations with 2, 3, and 4 electrons to fractional values 2.5, 3.4, and 4.4. This enhancement is compatible with the 4f core-level photoemission spectra  but in the same time it appears to disagree with the recent synchrotron experiments employing the resonant x-ray emission spectroscopy (RXES) [3,4]. The discrepancy will be analyzed in the LDA+DMFT framework.
 A. B. Shick, J. Kolorenc, L. Havela, T. Gouder, and R. Caciuffo,
Phys. Rev. B 89, 041109(R) (2014).
 A. Kotani and T. Yamazaki,
Prog. Theor. Phys. Suppl. 108,117 (1992).
 K. O. Kvashnina, Y. O. Kvashnin, and S. M. Butorin,
J. Electron. Spectrosc. Relat. Phenom. 194, 27 (2014).
 C. H. Booth (private communication).