title: Post-perovskite CaIrO3: a conventional Slater type antiferromagnetic insulator.
abstract: To resolve the controversy of whether or not the origin of an electronic gap in antiferromagnetic post-perovskite (pPv) CaIrO3is 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-CaIrO3to an insulating state. Based on our findings, we propose that pPv-CaIrO3is a conventional Slater type antiferromagnetic insulator.
authors.affiliation: Academy 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.
authors.forename: Vijeta
authors.initials: V
authors.lastname: Singh
authors.affiliation: Academy 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.
authors.forename: J J
authors.initials: JJ
authors.lastname: Pulikkotil