反铁磁性
凝聚态物理
磁性
莫特绝缘子
联轴节(管道)
电子结构
物理
库仑
自旋轨道相互作用
反平行(数学)
密度泛函理论
结晶学
材料科学
化学
量子力学
磁场
电子
冶金
标识
DOI:10.1103/physrevb.85.020408
摘要
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 ${J}_{\mathrm{eff}}=1/2$ state. However, when spin-orbit coupling is taken into account, the Ir ${t}_{2g}$ bands split into fully filled ${J}_{\mathrm{eff}}=3/2$ bands and half-filled ${J}_{\mathrm{eff}}=1/2$ 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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