Singh, Vijeta and Pulikkotil, J. J. (2017) Effects of spin-orbit coupling on the structural, electronic and magnetic properties of 3C-BaIrO3. Physica B: Condensed Matter, 519. pp. 59-62. ISSN 0921-4526

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Abstract

C-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 J(eff) splitting of the Ir 5d manifold. However, experiments find3C-BaIrO3 to be 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 t(2g) - O 2(p) 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.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Elsevier.
Subjects:	Applied Physics/Condensed Matter
Divisions:	UNSPECIFIED
Depositing User:	Users 27 not found.
Date Deposited:	06 Sep 2018 06:50
Last Modified:	06 Sep 2018 06:50
URI:	http://npl.csircentral.net/id/eprint/2679

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