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

[img] PDF - Published Version
Restricted to Registered users only

Download (555Kb) | Request a copy


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
Depositing User: Users 27 not found.
Date Deposited: 06 Sep 2018 06:50
Last Modified: 06 Sep 2018 06:50

Actions (login required)

View Item View Item