First-principles study of the electronic structure and magnetism of CaIrO$_3$

Details First-principles study of the electronic structure and magnetism of CaIrO$_3$ First-principles study of the electronic structure and magnetism of CaIrO$_3$

2011-10-03

arxiv.org/abs/1110.0386v2

Phys. Rev. B 85, 020408(R) (2012)

Physics

Condensed Matter

Strongly Correlated Electrons

Updated the text and figures to reflect the published version

Scientific paper

10.1103/PhysRevB.85.020408

I study the electronic structure and magnetism of postperovskite CaIrO$_3$ 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 recent experimental evidences that show CaIrO$_3$ to be an antiferromagnetic Mott insulator in the $J_\textrm{eff}$ = 1/2 state. However, when spin-orbit coupling is taken into account, the Ir $t_{2g}$ bands split into fully filled $J_\textrm{eff}$ = 3/2 bands and half-filled $J_\textrm{eff}$ = 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.

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