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Magnetismus Poster: Do., 13:00–15:30 D-P243
Calculation of spectroscopic properties of solids using the relativistic KKRmethod
J. Minar 1 , S. Chadov 1 , S. Bornemann 1 , H. Ebert 1 , C. Sorg 2 , H. Wende 2 , K.
Baberschke 2 , M. Martins 3 , W. Wurth 3 , N. Brookes 4
1 Department Chemie und Biochemie, Physikalische Chemie, Universität München,
Germany – 2 Institut für Experimentalphysik, Freie Universität Berlin, Germany –
3 Universität Hamburg, Institut für Experimentalphysik, Hamburg, Germany – 4 ESRF,
Grenoble, France
The spin-polarized relativistic version of the Korringa-Kohn-Rostoker (SPR-KKR)
method for the calculation of the electronic structure of solids supplies an extremely
flexible and powerful basis to calculate a wide range of spectroscopic properties. We
present an implementation of the SPR-KKR (Munich SPR-KKR package - available
to interested users upon request:
http://olymp.phys.chemie.uni-muenchen.de/ak/ebert/SPRKKR) together with recent
applications to magnetic solids. As a first example results for the pure Fano-effect in
the angle-integrated photo-emission of the ferromagnets Fe, Co and Ni is presented.
It is demonstrated that this spin-orbit induced effect can be observed and discussed
independent on the intrinsic spin polarization. Comparison between recent experimental
results lead to a very satisfying agreement. In addition we present applications to
the magnetic circular dichroism in X-ray absorption (XMCD). Corresponding results
are presented for small transition metal clusters deposited on a metallic substrate. For
Co on Pt(111) the calculated spin and orbital moments are found to reproduce the
trend of the experimental results based on the XMCD sum rules very well. For Ru on
Fe(001) the observed induced moment could be confirmed by the calculations. Investigations
on the L2,3-edge spectra of the pure elements Gd, Tb and Dy demonstrated the
importance of correlated effects and allowed to identify the non-negligible quadrupolar
contributions to the XMCD-spectra.