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Updated: Mar 14, 2026
Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
Published on: June 9, 2023
Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator
Vijeta Singh1, J J Pulikkotil1
1Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL, New Delhi, India. vijetasingh@mail.nplindia.org and Quantum Phenomena & Applications Division, CSIR-National Physical Laboratory, New Delhi, India.
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.
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