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For iridates with large spatially extended 5d orbitals, it may be anticipatedthat distant neighbor interactions would play a crucial role in their groundstate properties. From this perspective, we investigate the magnetic structureof Sr2IrO4 by including interactions beyond first and second neighbors, viasuper cell modeling. Adopting to first-principles scalar relativistic methods,it is found that the minimum in total energy among various magnetic structurescorrespond to a up-up-down-down type antiferromagnetic ordering of the Ir ionsfor which the magnitude of the electronic gap, that of the Ir local momentsand, the facsimile of the two-peaked structure in the optical conductivityspectra of Sr2IrO4 were found to be in good agreement with the experiments. Theresults unequivocally evidence that the origin of the electronic gap in Sr2IrO4is due to an unconventional antiferromagnetic ordering of Ir ions, therebyclassifying the system as a Slater magnet, rather than the spin-orbit couplingdriven Jeff = 1/2 Mott insulator.

Evidence of Slater-type mechanism as origin of insulating state in Sr2IrO4