Regensburg 2004 – wissenschaftliches Programm

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MA: Magnetismus

MA 6: Magnetische Partikel / Cluster

MA 6.2: Vortrag

Montag, 8. März 2004, 15:30–15:45, H10

Electronic Structure and X-Ray Photo-Emission Spectra Calculations of Ordered and Disordered Iron-Platinum Clusters — •S. Bornemann, J. Minár und H. Ebert — Department Chemie / Physikalische Chemie, Universität München, Butenandstr. 5-13, D-81377 München, Germany

Spin polarised relativistic Korringa-Kohn-Rostocker electronic band-structure calculations were performed for ordered and disordered fcc Iron-Platinum clusters. Various models of ordered clusters, differing in size as well as iron-platinum ratio were examined within the Local Spin Density Approximation. In order to describe the ensemble averaged electronic properties of such clusters an extension of the Coherent Potential Approximation method was developed and successfully applied to systems, containing iron and platinum in equal proportions. On the basis of these results X-ray photo-emmision spectra were calculated for the ordered and disordered systems respectively.