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MA: Fachverband Magnetismus

MA 20: Electron Theory of Magnetism

MA 20.5: Talk

Tuesday, March 15, 2011, 12:00–12:15, HSZ 103

Sensitivity of the calculated magnetocrystalline anisotropy of ad-atoms on the treatment of the substrate — •Ondrej Sipr¹, Sven Bornemann², Jan Minar², and Hubert Ebert² — ¹Institute of Physics of the ASCR v.v.i., Prague, Czech Republic — ²Universitat Munchen, Department Chemie, Munchen, Germany

The magnetocrystalline anisotropy energy (MAE) of Fe and Co ad-atoms, monolayers and surface superstructures on the highly polarizable Pt(111) surface is investigated. It turns out that the finite thickness of the slab which is conventionally used to represent the substrate and interaction between the ad-atoms in neighboring surface supercells affect calculated values of the MAE much more profoundly than they affect calculated values of magnetic moments. Reliable theoretical values for the MAE thus cannot be obtained if the substrate is represented by a slab of less than 7-10 atomic layers or if the surface supercell describing the ad-atoms is so small that the relative site occupation by the ad-atoms is more than few percents.