Singh, Vijeta and Pulikkotil, J. J. (2017) k - dependent J(eff)=1/2 band splitting and the electron-hole asymmetry in SrIrO3. Journal of Physics and Chemistry of Solids, 101. pp. 45-49. ISSN 0022-3697

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The Ir ion in Srn+1 IrnO3n+1 series of compounds is octahedrally coordinated. However, unlike Sr2IrO4 (n=1) and Sr3Ir2O7 (n=2) which are insulating due to spin-orbit induced Jejf splitting of the t(2g) bands, SrIrO3 (n=infinity) is conducting. To explore whether such a splitting is relevant in SrIrO3, and if so to what extent, we investigate the electronic structure of orthorhombic SrIrO3 using density functional theory. Calculations reveal that the crystal field split Ir t(2) (g) bands in SrIrO3 are indeed split into J(eff)=3/2, and J(eff)=1/2, states. However, the splitting is found to be strongly k - dependent with its magnitude determinea. by the Ir - O orbital hybridization. Besides, we find that the spin-orbit induced pseudo-gap, into which the Fermi energy is positioned, is composed of both light electron-like and heavy hole-like bands. These features in the band structure of SrIrO3 suggest that variations in the carrier concentration control the electronic transport properties in SrIrO3, which is consistent with the experiments.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Elsevier.
Subjects: Chemistry
Applied Physics/Condensed Matter
Depositing User: Users 27 not found.
Date Deposited: 30 Oct 2018 07:32
Last Modified: 30 Oct 2018 07:32

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