Influence of spin orbit coupling on the magnetic and spectroscopic properties of supported transition metal clusters

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The present theory project aims to investigate the influence of spin-orbit coupling on various magnetic and spectroscopic properties of transition metal clusters supported by a metallic substrate. One of the central issues of the project will be the dependency of the magneto-crystalline anisotropy energy on the various system parameters as e. g. the size, shape and composition of the clusters. Closely connected with this is the interrelation of the MAE and other spin-orbit induced properties, as the orbital contribution to the magnetic moment and the hyperfine field. This interrelation is exploited in many experimental investigations on clusters that make use, of magnetic dichroism in X-ray absorption, that is also caused by spin-orbit coupling. To accompany and support corresponding experiments, MXD-spectra - that can be connected with the spin and orbital moments of the absorbing atoms via the so-called sum rules - will be calculated and analysed in detail. To account properly for the complex geometry of the investigated cluster/substrate systems as well as for the various consequences of spin-orbit coupling, the fully relativistic KKR-Green's function method will be used within the framework of spin density functional theory. To investigate the impact of correlation effects not included in the SDFT Brooks' orbital polarisation and the LDA+U-method will be applied in addition.