Cooperative effects of lattice and spin-orbit coupling on the electronic structure of orthorhombic SrIrO3

TL;DR

This paper investigates how lattice distortions and spin-orbit coupling jointly influence the electronic structure of orthorhombic SrIrO3, revealing their cooperative role in tuning its semi-metallic and insulating phases.

Contribution

It provides a first-principles analysis of the combined effects of crystal field, spin-orbit coupling, and Coulomb interactions on SrIrO3's electronic properties, highlighting their interplay.

Findings

Tilting causes crystal-field splitting and band narrowing.

Spin-orbit coupling partially splits Jeff bands, leading to semi-metallicity.

SOC-enhanced hybridization increases the critical Hubbard U for insulating phase.

Abstract

Orthorhombic SrIrO3 subjected to strain show tunable transport properties. With underlying symmetry remaining invariant, these properties are associated with IrO6 octahedral tilting. Adopting to first-principles methods, the effects of crystal field, spin-orbit coupling, and Coulomb correlations, on comparable interaction length scales, are discussed. While tilting induces a t2g-eg crystal-field splitting and band narrowing, spin-orbit coupling induces a partial splitting of the Jeff bands rendering SrIrO3 a semi-metallic ground state. The SOC enhanced hybridization of Ir-O orbitals, serve as a explanation to why the critical Hubbard correlation strength increases with increasing SOC strength in SrIrO3 to induce an insulating phase.