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DS: Fachverband Dünne Schichten

DS 12: FePt Nanoparticles (jointly with MA, MM – Organizer: Farle)

DS 12.1: Topical Talk

Montag, 26. März 2012, 15:00–15:30, EB 202

Prediction of morphology-, composition- and size-related trends in FePt nanoparticles from first principles — •Markus Ernst Gruner — Faculty of Physics and Center for Nanointegration CeNiDE, University of Duisburg-Essen, 47048 Duisburg

Owed to the large magneto-crystalline anisotropy (MCA) of bulk FePt alloys, nanostructures with effective diameters as small as 4 nm are considered for ultra-high density recording applications. Structural defects as multiple twinning, segregation and partial ordering effectively reduce the MCA and thus severely limit the integration density. First principles calculations in the framework of density functional theory permit independent insight into the size-dependent interrelation between composition, structural stability and magnetism granting access to the electronic level. Site-resolved orbital moments and MCA are obtained a fully relativistic treatment including spin-orbit interaction.

Large scale calculations with up to 1415 atoms demonstrate that for diameters around 4 nm a close competition between multiply twinned and single crystalline morphologies is present, while the low energy of Pt surfaces enhances segregation. The systematic variation of 3d and 5d components reveals that especially addition of Mn can reduce twinning, while complicating the magnetic configuration. Structural and electronic changes which may degrade the magnetic properties must also be expected from a protective encapsulation with main group elements.