Abstract
3C-BaIrO3 which crystallizes in the tetragonal structure has Ir in +4 valence state. For such systems with near-perfect octahedrally coordinated Ir ions, spin-orbit coupling (SOC) in conjunction with moderate Coulomb correlations are expected to drive an insulating state by virtue of Jeff splitting of the Ir 5d manifold. However, experiments find3C-BaIrO3 tobe a Pauli paramagnet with conducting ground state. We present a comprehensive investigation of its electronic structure by means of first principles density functional theory based calculations. The calculations show that SOC introduces a pseudo-gap like feature in the anti-bonding region, reminiscent of an incomplete splitting of the Jeff states due to the strong Ir t2g - O 2p hybridization. Furthermore, it is anticipated from the electronic structure that p−type doping may introduce a metal-insulator transition in 3C-BaIrO3, in contrast to iso-electronic SrIrO3. Besides, we also investigate the effects of Coulomb correlations and magnetic properties of 3C-BaIrO3.
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