Dresden 2009 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 13: Poster Ia: Electron Theory (1); Magnetic Imaging (2,3); Thin Films (4-25); MSMA (26-33); Magn. Semiconductors (34-42); Magn. Half Metals and Oxides (43-60)

MA 13.55: Poster

Dienstag, 24. März 2009, 10:15–13:00, P1A

Ab-initio calculations of MnO in different crystal structures and magnetic orderings — •Andreas Schrön, Claudia Rödl, Jürgen Furthmüller, and Friedhelm Bechstedt — Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany

Antiferromagnetic transition-metal oxides (TMOs) are materials of great interest for applications in new magnetic materials (e.g. dilute magnetic semiconductors) and spintronics. There have been a couple of – theoretical as well es experimental – studies on the ground-state properties of MnO, but only few including also crystal structures different from the experimental rock-salt structure.

We present an ab-initio study of structural, electronic, and magnetic properties of MnO using density-functional theory (DFT). The results obtained within the generalized-gradient approximation (GGA) are compared with findings taking into account an additional on-site interaction U (GGA+U) and results using the non-local hybrid HSE03 exchange-correlation functional. Besides the rock-salt structure, which is the natural ground-state structure of MnO, we focus especially on the properties of MnO crystallizing in wurtzite structure, which is the ground-state structure of e.g. ZnO, a potential host material for dilute magnetic semiconductors. We present our recent results considering six different magnetic orderings for both crystal structures, respectively, and compare them with experimental and, as far as available, other theoretical data.