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HL: Fachverband Halbleiterphysik

HL 37: Joint Focussed Session: Theory and Computation of Electronic Structure: New Frontiers II

HL 37.2: Vortrag

Dienstag, 15. März 2011, 11:45–12:00, TRE Phy

LSDA+DMFT calculations of FeNi disordered alloys and Fe/Au(001) thin films — •Jan Minar, Jurgen Braun, Ara Cho, and Hubert Ebert — Dep. Chemie und Biochemie, LMU University of Munich, Germany

The combination of the local spin density approximation (LSDA) and the dynamical mean field theory (DMFT) provide a powerful tool to treat correlations beyond plain LSDA. The KKR or multiple scattering approach implemented on this basis allows among others to deal with alloy and surface systems as well as to study spectroscopic properties on equal footing [1].

Here, we present a LSDA+DMFT study of FeNi disordered alloys using the coherent potential approximation (CPA). In particular the influence of correlation effects on magnetic properties will be discussed. Special emphasis will be put on the additional information supplied by the spin-polarised relativistic mode allowing to deal with the spin-orbit coupling induced properties like orbital magnetic moments and dichroism. A detailed comparison to recent angle resolved photoemission with high resolution [3] allows for a discussion on the influence of correlations with the increasing Ni concentration. In the second part the results of fully self-consistent LSDA+DMFT calculations for the Fe/Au(001) system are presented. In particular the creation of quantum well states has been followed by angular resolved photoemission.

1. J. Minar et al., prb 72, 0415125 (2005), J. Sanchez-Barriga et al., prl 103, 267203 (2009) and Phys. Rev. B 82, 104414 (2010)