Dresden 2009 – scientific programme
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MA: Fachverband Magnetismus
MA 5: Electron Theory of Magnetism
MA 5.3: Talk
Monday, March 23, 2009, 11:30–11:45, HSZ 103
Investigating magnetic properties of Heusler compounds with ab initio calculations — •Jan Thoene1, Gerhard H. Fecher1, Stanislav Chadov1, Claudia Felser1, and Jürgen Kübler2 — 1Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, 55099 Mainz — 2Institut für Festkörperphysik, Technische Universität Darmstadt, D-64289 Darmstadt, Germany
We have studied the magnetic properties of various Heusler compounds with Density Functional Theory calculations. The Kohn-Sham equations were solved using the Korringa-Kohn-Rostoker Green function formalism. Heisenberg exchange energies have been calculated employing the local force theorem to derive total energy changes associated with a rotation of the local magnetisation direction. The exchange constants were used to evaluate finite-temperature magnetic properties as Curie temperatures and spin-stiffness. Further, the influence of local correlation effects on the magnetic properties was investigated in terms of the Dynamical Mean-Field Theory.
The authors gratefully acknowledge financial support by the DfG (Research Unit 559).