Dresden 2011 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 30: Magnetic Semiconductors I
MA 30.9: Vortrag
Mittwoch, 16. März 2011, 13:00–13:15, HSZ 401
An ab initio study of the magnetic properties of CoO — •Adam Jakobsson1,2, Stefan Blügel1, Marjana Ležaić1, and Biplab Sanyal2 — 1Peter Grünberg Institut & Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany — 2Department of Physics and Astronomy, Uppsala University, Box-516, 75120, Uppsala, Sweden
The magnetic structure of cobalt monoxide has been investigated in several theoretical and experimental works, but no conclusive answer has been found to the direction of the easy axis. We address this question with the APW+lo+SOC code ELK [1]. As the transition metal monoxides are strongly correlated systems, we use the LSDA+U functional in Hubbard formalism in its most general formulation by Liechtenstein et al. [2] Recently it was been shown [3] that the choice of the magnitude of Hund’s J might play a crucial role in the calculation of the easy axis for non-collinear magnetic systems through the off-diagonal terms in the LSDA+U potential. This stresses the need for a general formulation of LSDA+U and the possibility of including intra atomic non-collinearity in these cases. We discuss the relevance of these issues for the magnetic structure of CoO.
We gratefully acknowledge the support from HGF Nachwuchsgruppe Programme VH-NG-409
[1] http://elk.sourceforge.net/ [2] A. Liechtenstein, V. Anisimov and J. Zaanen. Phys. Rev. B 52, R5467 (1995). [3] E, Bousque and N. Spaldin arXiv:1011.0939v1 [cond-mat.str-el]