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The insulating ground state of the 5d transition metal oxide CaIrO3 has beenclassified as a Mott-type insulator. Based on a systematic density functionaltheory (DFT) study with local, semilocal, and hybrid exchange-correlationfunctionals, we reveal that the Ir t2g states exhibit large splittings andone-dimensional electronic states along the c axis due to a tetragonal crystalfield. Our hybrid DFT calculation adequately describes the antiferromagnetic(AFM) order along the c direction via a superexchange interaction between Ir4+spins. Furthermore, the spin-orbit coupling (SOC) hybridizes the t2g states toopen an insulating gap. These results indicate that CaIrO3 can be representedas a spin-orbit Slater insulator, driven by the interplay between a long-rangeAFM order and the SOC. Such a Slater mechanism for the gap formation is alsodemonstrated by the DFT + dynamical mean field theory calculation, where themetal-insulator transition and the paramagnetic to AFM phase transition areconcomitant with each other.

Nature of the Insulating Ground State of the 5d PostPerovskite CaIrO3