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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).