Dresden 2011 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 20: Electron Theory of Magnetism

MA 20.1: Vortrag

Dienstag, 15. März 2011, 11:00–11:15, HSZ 103

Magnetic properties of strongly correlated transition metal oxides studied using LSDA+U — •Gerhard Kuhn¹, Jan Minár¹, Diemo Ködderitzsch¹, Igor di Marco², Sergiy Mankovskyy¹, and Hubert Ebert¹ — ¹Universität München Department Chemie, Physikalische Chemie, Haus E2.033, Butenandtstr. 5-13, D-81377 München — ²Ångströmlaboratoriet, Lägerhyddsvägen 1, 751 20 UPPSALA, SWEDEN

The magnetic properties of strongly correlated systems (MnO, FeO, CoO, NiO) in different magnetic structures (anti ferromagnetic (AF) 1, anti ferromagnetic (AF) 2, ferromagnetic (FM)) were investigated by the LSDA+U formalism implemented within the Korringa-Kohn-Rostoker (KKR) Green’s function method. Calculations were performed fully relativistically as well as scalar relativistically using both, the atomic sphere approximation and a full potential formalism. Spin and orbital magnetic moments were calculated. The exchange coupling constants have been determined by a mapping of energy differences of different magnetic structures onto a Heisenberg-model. Further, the exchange coupling constants have been calculated by a relativistic generalization of Lichtenstein’s formula.