Regensburg 2004 – scientific programme

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SYXM: X-RAY Magneto-Optics

SYXM 1: X-Ray Magneto-Optics

SYXM 1.5: Invited Talk

Tuesday, March 9, 2004, 16:30–17:00, H1

Ab-initio calculations for adatoms and clusters on surfaces — •Peter H. Dederichs — Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Juelich

Adatoms and small clusters on surfaces have a considerably lower coordination number than in a bulk environment. Therefore one expects that these nanostructures exhibit considerably larger spin and orbital moments than in the bulk. Here we review a series of ab-initio results for adatoms and small clusters on surfaces of the noble metals (Cu, Ag, Au, Pt) and the ferromagnets Fe and Ni. The calculations were performed within the density-functional formalism by using the KKR-Green’s function method. On the noble metal surfaces, we find strongly enhanced spin moments, and even small clusters of 4d atoms are magnetic. A much stronger enhancement is found for the orbital moments and anisotropy energies. Compared to this, the enhancement of the moments on the surfaces of Fe and Ni are rather moderate, being a result of the much stronger hybridisation of the adatoms with the substrate d states.