Berlin 2008 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 32: Postersession II: Spinstruct./Phase Trans. (1-10); Spinelectronics (11-15); Thin Films (16 - 36); Particles/Clusters (37-45); Multiferroics (46-54); Spindynamics/Spin Torque (55 - 76); Post Deadlines (77-79)
MA 32.37: Poster
Freitag, 29. Februar 2008, 11:15–14:00, Poster E
An ab initio study of the surface energy of Fe, Co, Pt and their alloys — •Antje Dannenberg, Markus Ernst Gruner, and Peter Entel — Fachbereich Physik, Universität Duisburg-Essen, 47048 Duisburg, Germany
L10 ordered FePt and CoPt are considered as promising materials for ultra- high density magnetic recording applications due to their extraordinarily high magnetocrystalline anisotropy energy in the bulk phase. For nanoparticles this quantity is influenced by the shape and the structure of the cluster. Since the energies of surfaces and internal interfaces play an important role in determining the equilibrium shape of the particles, their analysis is of fundamental interest. Beginning with the elemental components Fe, Co and Pt, we present as a first step a systematic study of surface energies and electronic structure of low-indexed surfaces, which we extend to the binary alloys FePt and CoPt. The energies are calculated within density functional theory using the VASP code employing the PAW approximation and the GGA exchange-correlation potential. The surfaces were modeled within the slab approach using up to 16 layers whereby the periodic images were separated by a vacuum region corresponding to 8 layers.