Singh, Vijeta and Pulikkotil, J. J. (2019) Double perovskite Ba2CaIrO6: A Slater-type antiferromagnet system. Journal of Magnetism and Magnetic Materials, 475. pp. 550-553. ISSN 0304-8853

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A systematic study, using first-principles methods, is performed to understand the nature and origin of electronic gap and magnetism in the double perovskite antiferromagnetic insulator Ba2CaIrO6. By virtue of its perfectly aligned IrO6, motifs the system may be anticipated as an ideal spin-orbit driven J(eff) system. However, different from the Ir+4 and Ir+5 iridates, our calculations reveal that the electronic gap in Ba2CaIrO6 is implicitly associated with an unconventional antiferromagnetic ordering of Ir spins, thereby classifying this Ir+6 iridate as a Slater-type antiferromagnetic insulator. On the other hand, spin-orbit coupling enhances the Ir 5d - O2p orbital hybridization, due to which both the magnitude of the electronic gap and the local Ir magnetic moment decreases in comparison to the scalar relativistic calculations. Our results not only affirm the validity of local approximations to the exchange-correlation potential in the scalar relativistic Kohn-Sham Hamiltonian, but also strongly convey that the insulating nature of iridates may be intimately linked with magnetism.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Elsevier.
Subjects: Materials Science
Applied Physics/Condensed Matter
Depositing User: Mr. Yogesh Joshi
Date Deposited: 14 Feb 2020 07:12
Last Modified: 14 Feb 2020 07:12

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