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Based on the microscopic model including strong spin-orbit coupling, on-siteCoulomb and Hund's interactions, as well as crystal field effects, we haveinvestigated magnetic and optical properties of Sr2IrO4. Taking into accountall possible intermediate state multiplets generated by virtual hoppings ofelectrons, we calculated the isotropic Heisenberg, pseudodipolar, andDzyaloshinsky-Moriya coupling constants, which describe the experiment quitewell. We have also evaluated the optical conductivity {\sigma}({\omega}) byemploying the exact diagonalization method on small clusters, and obtained twopeaks at \sim 0.5 and \sim 1.0 eV in agreement with experiment. The two peakstructure of {\sigma}({\omega}) arises from the unusual Fano-type overlapbetween electron-hole continuum of the Jeff = 1/2 band and the intrasitespin-orbit exciton observed recently in Sr2IrO4 by resonant x-ray scattering.

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