Magnetic couplings, optical spectra, and spin-orbit exciton in 5d electron Mott insulator Sr2IrO4

Abstract

Based on the microscopic model including spin-orbit coupling, on-site Coulomb and Hund's interactions, as well as crystal field effects, we investigate the magnetic and optical properties of Sr2IrO4. Taking into account all intermediate state multiplets generated by virtual hoppings of electrons, we calculate the isotropic, pseudodipolar, and Dzyaloshinsky-Moriya coupling constants, which describe the experiment quite well. The optical conductivity sigma(omega) evaluated by the exact diagonalization method shows two peaks at similar to 0.5 and similar to 1.0 eV in agreement with experiment. The two-peak structure of sigma(omega) arises from the unusual Fano-type overlap between the electron-hole continuum of the J(eff) 1/2 band and the intrasite spin-orbit exciton observed recently in Sr2IrO4.