Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 46: Density functional theory and beyond for real materials I
O 46.4: Vortrag
Mittwoch, 24. März 2010, 11:15–11:30, H34
LDA+DMFT calculations of x-ray absorption and x-ray circular dichroism spectra: Role of valence-band correlations — •Ondrej Sipr1, Jan Minar2, Antonin Simunek1, and Hubert Ebert2 — 1Institute of Physics AS CR, Cukrovarnicka 10, Prague, Czech Republic — 2Universitat Munchen, Butenandtstr. 5-13, Munchen, Germany
L2,3-edge XAS and XMCD spectra of 3d elements are calculated via a self-consistent LDA+DMFT method (including thus valence-band correlations). It is found that the asymetry of the calculated XAS white lines increases upon inclusion of the correlations for Fe and Co but not for Ni. The change in the height of the L3 and L2 peaks in the XMCD spectra is in a good agreement with the change of the orbital magnetic moment caused by adding the valence-band correlations. As a whole, adding valence-band correlations improves the agreement between the theory and experiment but visible differences still remain. Therefore, a core hole is additionally accounted for via the final state approximation and the impact of such a procedure is assessed.