Regensburg 2010 – scientific programme

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O: Fachverband Oberflächenphysik

O 45: Electronic structure I

O 45.1: Talk

Wednesday, March 24, 2010, 10:30–10:45, H33

Electronic structure and photoemission of ferromagnetic 3d-metals and related binary alloys — •J. Braun¹, J. Minar¹, H. Ebert¹, H.A. Dürr², J. Fink², T. Allmers³, and M. Donath³ — ¹Dept. Chemie und Biochemie, LMU Universität München, Germany — ²Helmholtz-Zentrum Berlin, Germany — ³Physikalisches Institut, Universität Münster, Germany

We compare calculated spectral features of bcc Fe(110), fcc Co(100) and hcp Co(0001) for in-plane and out-of-plane configurations of the magnetization. Furthermore, it will be shown that life-time effects can be quantitatively explained in terms of electron-hole pair interactions. The influence of chemical disoder on the spectroscopical data is analysed, as an example, for the binary intermetallic Co_xCu_1−x alloy. The spectral distributions will be compared with corresponding experimental data. The calculations have been performed in the framework of the fully relativistic version of the one-step model of photoemission that is part of the upgraded version of the Munich SPR-KKR program package [1]. The electronic structure input is calculated self-consistently for ordered and disordered materials using the LSDA+DMFT approach in combination with the Coherent Potential Approximation (CPA) alloy theory. To guarantee for a quantitative description of the surface-sensitive spectral features special attention is payed to the image-potential behavior of the surface barrier, which is included as an additional layer in the photoemission formalism.

1. H. Ebert et al., The Munich SPR-KKR package, version 3.6, http://olymp.cup.uni-muenchen.de/ak/ebert/SPRKKR (2008).