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

Abstract

The insulating ground state of the 5d transition metal oxide CaIrO3 has been classified as a Mott-type insulator. Based on a systematic density functional theory (DFT) study with local, semilocal, and hybrid exchange-correlation functionals, we reveal that the Ir t2g states exhibit large splittings and one-dimensional electronic states along the c axis due to a tetragonal crystal field. 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 to open an insulating gap. These results indicate that CaIrO3 can be represented as a spin-orbit Slater insulator, driven by the interplay between a long-range AFM order and the SOC. Such a Slater mechanism for the gap formation is also demonstrated by the DFT + dynamical mean field theory calculation, where the metal-insulator transition and the paramagnetic to AFM phase transition are concomitant with each other.

5 pages, 4 figures + supplementary material

References in corpus (10)

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• CaIrO3 post-perovskite, a j = 1/2 quasi-one-dimensional antiferromagnet
• Antiferromagnetic Slater Insulator Phase of Na2IrO3

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• Compensation temperatures and exchange bias in La1.5Ca0.5CoIrO6
• Spin-orbit coupling effects on the stability of two competing structures in Pb/Si(111) and Pb/Ge(111)
• Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra
• Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4
• Novel Block Excitonic Condensate at $n=3.5$ in a Spin-Orbit Coupled $t_{2g}$ Multiorbital Hubbard Model
• A $j_{\mathrm{eff}}=1/2$ pseudospinon continuum in CaIrO${}_3$