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Magnetismus Poster: Do., 13:00–15:30 D-P221
Treatment of correlation effects within calculation of photoemission and
magneto-optical spectra of solids
S. Chadov 1 , J. Minar 1 , J. Braun 1 , H. Ebert 1 , A. Lichtenstein 2 , M.
Katsnelson 3
1 Dept. Chemie und Biochemie, Physikalische Chemie, Universität at München, D-
81377 München, Germany – 2 Institute of Theoretical Physics, University of Hamburg,
Germany – 3 University of Nijmegen, The Netherlands
Correlation effects may have a rather pronounced impact on the electronic structure
of transition metal systems that is reflected in their spectroscopic properties. Corresponding
calculations have to account for this by going beyond the standard approach
based on Local Spin Density Approximation (LSDA). We present a combination of
LSDA and the Dynamical Mean-Field Theory (DMFT) that provides a basis for dealing
with a wide range of solids. The LSDA+DMFT approach has been combined with
the KKR (Korringa-Kohn-Rostoker) band structure method to allow a corresponding
calculation of spectroscopic properties. This is demonstrated by results for the angleintegrated
photo-emission spectra of the pure ferromagnets Fe, Co and Ni. Using
the LSDA+DMFT approach instead of plain LSDA led to a very satisfying agreement
with experiment when investigating the pure Fano-effect. This also applies when
studying the so-called fundamental spectra for circular polarization. As corresponding
calculations of magneto-optical spectra are computationally very demanding we used
the LMTO- instead of the KKR-method in this case. Applications are presented for
the magneto-optical Kerr-spectra of Ni and NiMnSb. In both cases a very satisfying
agreement with experiment could be achieved by use of the LSDA+DMFT approach.
This also applies for the compound US, for which a proper relativistic treatment is
mandatory.