Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 39: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles III (jointly with TT)
O 39.3: Vortrag
Mittwoch, 28. März 2012, 11:00–11:15, HE 101
First-principles study of electronic structure and magnetism of CaIrO3 — •Alaska Subedi — Max Planck Institute for Solid State Research, Stuttgart, Germany
Recent experiments by Ohgushi and co-workers show that post-perovskite CaIrO3 is a Mott insulator in a Jeff = 1/2 state.[1,2] I study the electronic structure and magnetism of post-perovskite CaIrO3 using first principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling and on-site Coulomb repulsion show the system to be metallic, which is in disagreement with the experimental evidences. However, when spin-orbit coupling is taken into account, the Ir t2g bands split into fully-filled Jeff = 3/2 bands and half-filled Jeff = 1/2 bands. I find that spin-orbit coupling along with a modest on-site Coulomb repulsion opens a gap leading to a Mott insulating state. The ordering is antiferromagnetic along the c-axis with total moments aligned antiparallel along the c-axis and canted along the b-axis.
[1] K. Ohgushi, J.-I. Yamaura, H. Ohsumi, K. Sugimoto, S. Takeshita, A. Tokuda, H. Takagi, M. Takata, and T.-H. Arima, arXiv:1108.4523.
[2] K. Ohgushi, H. Gotou, T. Yagi, Y. Kiuchi, F. Sakai, and Y. Ueda, Phys. Rev. B 74, 241104(R) (2006).