Dresden 2003 – wissenschaftliches Programm

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MA: Magnetismus

MA 23: Bio-und molekularer Magnetismus

MA 23.2: Vortrag

Donnerstag, 27. März 2003, 10:30–10:45, HSZ/401

Electronic Structure and Magnetic properties of the Fe8 Single Molecule Magnet — •Jens Kortus1, Tunna Baruah2, and Mark R. Pederson31MPI für Festkörperforschung Stuttgart — 2Department of Physics, Georgetown University, Washington DC, USA — 3Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington DC, USA

We present the electronic structure of the Fe8O2(OH)12(C6H15N3)6Br8 single molecular magnet based on accurate all-electron density functional calculation. Our density functional calculations are consistent with the experimental observation that the molecule has spin S=10 in its ground state and ferrimagnetic spin ordering. We show that the magnetic anisotropy energy of this molecule strongly depends on the Fe-Br stoichiometry. We also present the local anisotropy axes on the Fe atoms and show that the global anisotropy axes is primarily determined by the local anisotropy on each Fe atom. Our calculation on the full Fe8Br8 molecule indicate the presence of spin density on the Br ions which is in agreement with experiment

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