Dresden 2009 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 49: Ab-initio approaches to excitations in condensed matter II

O 49.2: Vortrag

Donnerstag, 26. März 2009, 10:45–11:00, SCH 251

Fully relativistic one-step theory of photoemission: chemical disorder and correlation — •Jan Minar, Jurgen Braun, and Hubert Ebert — Dep. Chemie und Biochemie, LMU München, Germany

We present a generalized version of the fully relativistic one-step model of photoemission, which takes into account chemical disorder and electronic correlation on an equal footing. The electronic structure input is calculated within the Coherent Potential Approximation (CPA) alloy theory. The spectroscopic analysis itself is based on the configurationally averaged photocurrent first proposed by [1]. Both, electronic structure and photoemission calculations have been performed by use of the upgraded version of the Munich SPR-KKR program package [2]. The formalism is applicable to arbitrary two-dimensional systems and photon energies ranging from the ultraviolet to the hard X-ray regime. Strong electronic correlations are treated by the LSDA-DMFT approach, selfconsistently implemented in the SPR-KKR progam. Here, we discuss spectroscopic data from binary intermetallic Ni_xPd_1−x, Ag_xAu_1−x and ternary Heusler Co₂Mn_1−xFe_xSi and Co₂Cr_1−xFe_xAl alloys as function of the concentration x.

1. P. J. Durham, J. Phys. F: Met. Phys. 11 2475 (1981).
2. H. Ebert et al., The munich SPR-KKR package, version 3.6, http://olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR (2008).