Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 46: Density functional theory and beyond for real materials I

O 46.3: Talk

Wednesday, March 24, 2010, 11:00–11:15, H34

Theory of angular resolved X-ray photoelectron spectroscopy in correlated magnetic solids — •Jan Minar, J. Braun, and H. Ebert — Dept. Chemie und Biochemie, LMU University of Munich, Germany

The combination of local spin density approximation (LSDA) and the dynamical mean field theory (DMFT) provide a powerful basis to treat correlations beyond plain LSDA. The KKR or multiple scattering approach implemented on this basis allows among others to deal with surface systems as well as to study spectroscopic properties [1]. The latter feature is particularly interesting as a direct comparison with experiment reveals the impact of correlation effects unambiguously as matrix element effects are treated on the same level. This is demonstrated by results for the angle-integrated as well as angle-resolved photo emission of transition metal ferromagnets [2]. Special emphasis will be put on the spin-polarised relativistic mode allowing to deal with the spin-orbit coupling induced properties like orbital magnetic moment and magnetic dichroism. Applications of this formalism on the 3d-transition metal surfaces, Heusler alloys and transition metal oxides will be presented.
1. J. Minár et al., Phys. Rev. B 72, 0415125 (2005); S. Chadov et al., Europhys. Lett. 82, 37001 (2008)
2. J. Minar et al., Phys. Rev. Lett. 95, 166401 (2005); J. Braun et al., Phys. Rev. Lett. 97, 227601 (2006); M. Pickel et al., Phys. Rev. Lett. 101, 066402 (2008); J. Sanchez-Barriga et al., arXiv:0910.4360v1 (2009).