Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 55: Density functional theory and beyond for real materials II
O 55.2: Vortrag
Mittwoch, 24. März 2010, 15:15–15:30, H34
Spectral properties of actinide materials: Charge density self-consistent LDA+Hubbard I method in FP-LAPW basis — •Jindrich Kolorenc1,2, Alexander B. Shick1, Ladislav Havela3, and Alexander I. Lichtenstein2 — 1Institute of Physics ASCR, Prague, Czech Republic — 2University of Hamburg, Hamburg, Germany — 3Charles University, Prague, Czech Republic
We provide a numerically efficient procedure to perform LDA + Hubbard I calculations including self-consistency over the charge density in the FP-LAPW basis [1]. The method is applied to Pu, Am, and PuAm and PuCe alloys. Our results for valence photoemission spectra (PES) agree with experimental data and with previous LDA+DMFT calculations [2]. Analysis of the J=5/2 and J=7/2 contributions to the f-occupation supports the intermediate-coupling picture of f-states in heavy actinides. The electronic specific heat coefficient is calculated for PuAm and PuCe alloys in reasonable agreement with recent experiments. We show that Pu atoms keep their mixed-valence character in these alloys. Next, we study electronic and spectral properties of Pu-based superconductor PuCoGa5 and obtain good agreement with experimental PES [3]. Finally, we analyze surface effects. In Pu monolayer, we find substantial modification of PES due to 5f-electron localization consistent with experimental observations [4].
[1] A. B. Shick et al., Phys. Rev. B 80, 085106 (2009).
[2] J. H. Shim et al., Phys. Rev. Lett. 101, 126403 (2008).
[3] J. L. Sarrao et al., Nature (London) 420, 297 (2002).
[4] L. Havela et al., Phys. Rev. B 65, 235118 (2002).