To examine the insulating mechanism of 5d transition metal oxide Sr2IrO4, 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 Sr2IrO4 is a "moderately correlated" AF insulator located in the intermediate coupling region between a Slater-type and a Mott-type insulator.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2014 Apr 14|
ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials