Theoretical study of insulating mechanism in multi-orbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr${}_2$IrO${}_4$

Abstract

To examine the insulating mechanism of 5$d$ transition metal oxide Sr${}_2$IrO${}_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational Monte Carlo method, we find that the insulating state appearing in the ground state phase diagram for one hole per site varies from a weakly correlated to a strongly correlated antiferromagnetic (AF) state with increasing Coulomb interactions. This crossover is characterized by the different energy gain mechanisms of the AF insulating state, i.e., from an interaction-energy driven Slater-type insulator to a band-energy driven Mott-type insulator with increasing Coulomb interactions. Our calculations reveal that Sr${}_2$IrO${}_4$ is a "moderately correlated" AF insulator located in the intermediate coupling region between a Slater-type and a Mott-type insulators.

14 pages, 14 figures

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