Singh, Vijeta and Pulikkotil, J. J. (2015) Cooperative effects of lattice and spin-orbit coupling on the electronic structure of orthorhombic SrIrO3. Journal of Physics: Condensed Matter, 27 (33). ISSN 0953-8984

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Orthorhombic SrIrO3 subjected to strain shows tunable transport properties. With underlying symmetry remaining invariant, these properties are associated with IrO6 octahedral tilting. Adopting first-principles methods, the effects of crystal field, spin-orbit coupling (SOC), and Coulomb correlations, on comparable interaction length scales, are discussed. While tilting induces a t(2g) - e(g) crystal-field splitting and band narrowing, SOC induces a partial splitting of the J(eff) bands rendering SrIrO3 a semi-metallic ground state. The SOC enhanced hybridization of Ir-O orbitals serves as an explanation as to why the critical Hubbard correlation strength increases with increasing SOC strength in SrIrO3 to induce an insulating phase.

Item Type: Article
Uncontrolled Keywords: iridates, spin–orbit coupling, first-principles methods, density fucntional theory
Subjects: Applied Physics/Condensed Matter
Depositing User: Dr. Rajpal Walke
Date Deposited: 20 Sep 2016 07:13
Last Modified: 20 Sep 2016 07:13

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