Regensburg 2010 – scientific programme

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MA: Fachverband Magnetismus

MA 15: Magnetic Half-metals and Oxides I

MA 15.9: Talk

Wednesday, March 24, 2010, 12:15–12:30, H22

Orbital magnetism of strongly correlated transition-metal oxides - a LSDA+DMFT study — •Gerhard Kuhn, Jan Minár, Diemo Ködderitzsch, Sergiy Mankovskyy, and Hubert Ebert — LMU München

In this study we focus on the spin-orbit coupling induced properties of strongly correlated transition-metal oxides (MnO, FeO, CoO, NiO). We used self-consistent and fully relativistic implementations of the LSDA+U and the LSDA+DMFT within the multiple scattering KKR-method. Calculations for spin and orbital magnetic moments were performed in the atomic sphere approximation and for the full potential mode. Three different magnetic structures were treated: ferromagnetic, anti-ferromagnetic 1 and anti-ferromagnetic 2. Total energies were calculated to determine the most stable magnetic structure and subsequently used to calculate the exchange-coupling constants (J_ij) by mapping on a Heisenberg-Model. In addition, the J_ij’s were calculated by the relativistic generalisation of Lichtenstein’s formula and the magnetic torque method.