Abstract
For iridates with large spatially extended 5d orbitals, it may be anticipated that distant neighbor interactions would play a crucial role in their ground state properties. From this perspective, we investigate the magnetic structure of Sr2IrO4 by including interactions beyond first and second neighbors, via supercell modeling. Adopting to first-principles scalar relativistic methods, it is found that the minimum in total energy among various magnetic structures correspond to a type antiferromagnetic ordering of the Ir ions for which the magnitude of the electronic gap, that of the Ir local moments and, the facsimile of the two-peaked structure in the optical conductivity spectra of Sr2IrO4 were found to be in good agreement with the experiments. The results unequivocally show that the origin of the electronic gap in Sr2IrO4 is due to an unconventional antiferromagnetic ordering of Ir ions, thereby classifying the system as a Slater magnet, rather than the spin–orbit coupling driven Mott insulator.
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