Modeling multiorbital effects in Sr2IrO4 under strain and a Zeeman field

Abstract

We present a comprehensive study of a three-orbital lattice model suitable for the layered iridate Sr2IrO4. Our analysis includes various on-site interactions (including Hubbard and Hund's) as well as compressive strain, and a Zeeman magnetic field. We use a self-consistent mean field approach with multiple order parameters to characterize the resulting phases. While in some parameter regimes the compound is well described by an effective J = 1/2 model, in other regimes the full multiorbital description is needed. As a function of the compressive strain, we uncover two quantum phase transitions: first a continuous metal-insulator transition, and subsequently a first order magnetic melting of the antiferromagnetic order. Crucially, bands of both J = 1/2 and J = 3/2 nature play important roles in these transitions. Our results qualitatively agree with experiments of Sr2IrO4 under strain induced by a substrate, and motivate the study of higher strains.