Berlin 2012 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 25: Electron Theory of Magnetism

MA 25.4: Vortrag

Mittwoch, 28. März 2012, 10:15–10:30, H 0112

Electronic structure of ferromagnetic Heusler compounds from meta-GGA density functionals — •Markus Meinert, Jan Schmalhorst, and Günter Reiss — Dünne Schichten und Physik der Nanostrukturen, Fakultät für Physik, Universität Bielefeld, 33501 Bielefeld

Modern meta-GGA density functionals have recently been implemented self-consistently within the GPAW code [1]. We apply the non-empirical revTPSS [2] and the highly parametrized M06-L [3] functionals to the electronic structure problem of ferromagnetic Heusler compounds and other test cases. Changes in the description of the ferromagnetic or half-metallic ground states with respect to LSDA or PBE results will be discussed. [1] J. Enkovaara et al., J. Phys.: Condens. Matter 22, 253202 (2010) [2] J. P. Perdew et al., PRL 103, 026403 (2009) [3] Y. Zhao and D. G. Truhlar, J. Chem. Phys. 125, 194101 (2006)