Singh, Vijeta and Pulikkotil, J. J. (2016) Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator. Physical Chemistry Chemical Physics, 18 (37). pp. 26300-26305. ISSN 1463-9076

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Abstract

To resolve the controversy of whether or not the origin of an electronic gap in antiferromagnetic post-perovskite (pPv) CaIrO3 is due to Coulomb repulsion or spin-orbit coupling, and/or both, we have performed comprehensive full potential density functional theory based calculations. A rather consistent electronic structure, which explains the origin and magnitude of the electronic gap, inter-band d-d transition energies, high thermopower and large magneto-crystalline anisotropy, is obtained with the use of a modified Becke-Johnson (mBJ) exchange potential. Fundamentally, mBJ calculations correctly capture the strong interplay of the crystal field and long range antiferromagnetic ordering of Ir spins as the mechanism that drives pPv-CaIrO3 to an insulating state. Based on our findings, we propose that pPv-CaIrO3 is a conventional Slater type antiferromagnetic insulator.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Royal Society of Chemistry.
Subjects:	Chemistry > Physical Chemistry Physics > Atomic and Molecular Physics
Divisions:	UNSPECIFIED
Depositing User:	Dr. Rajpal Walke
Date Deposited:	12 Apr 2018 07:13
Last Modified:	12 Apr 2018 07:13
URI:	http://npl.csircentral.net/id/eprint/2333

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