Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 67: Correlated Electrons: f-Electron Systems

TT 67.1: Talk

Wednesday, March 18, 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 [1]. 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 [2] 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.

[1] A. B. Shick, J. Kolorenc, L. Havela, T. Gouder, and R. Caciuffo,

Phys. Rev. B 89, 041109(R) (2014).

[2] A. Kotani and T. Yamazaki,

Prog. Theor. Phys. Suppl. 108,117 (1992).

[3] K. O. Kvashnina, Y. O. Kvashnin, and S. M. Butorin,

J. Electron. Spectrosc. Relat. Phenom. 194, 27 (2014).

[4] C. H. Booth (private communication).