Dresden 2003 – wissenschaftliches Programm
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MA: Magnetismus
MA 12: Oberfl
ächenmagnetismus
MA 12.10: Vortrag
Dienstag, 25. März 2003, 12:30–12:45, HSZ/401
Influence of correlation effects on the Fano effect in the VB-XPS of ferromagnetic Ni — •Ján Minár1, L. Chioncel2, C. de Nadai3, H. Ebert1, A. I. Lichtenstein2, and N. Brookes3 — 1Department Chemie / Physikalische Chemie, Universität München, Butenandstr. 5-13, D-81377 München, Germany — 2University of Nijmegen, NL-6525 ED Nijmegen, The Netherlands — 3European Synchrotron Radiation Facility, Boîte Postale 220, 38043 Grenoble Cedex, France
It is well known that correlation effects play for some materials a crucial role in the X-ray core-level as well as in valence band photoemission spectroscopy. Calculations based on the local density approximation to the density functional theory have been very successfully applied to transition metals. Many experimental findings, like trends in binding energies, magnetic ordering, photoemission and photo-absorption spectra, have been well described or even predicted. Calculations based on the Anderson impurity model, on the other hand, provide a explanation for the occurrence of satellite structures, but do not take the band dispersion into account. Here we present a way to include both effects within the fully relativistic KKR Green’s function band structure method (SPR-KKR). All correlation effects are accounted for via the electronic self-energy calculated by a recently proposed LDA+DMFT scheme (DMFT: a dynamical mean field theory). We show that taking correlation effects into account significantly improve the agreement between theory and experiment. As an example the results for the Fano effect in the spin resolved VB-XPS of Ni is presented and discussed.