Importance of anisotropic exchange interactions in honeycomb iridates. Minimal model for zigzag antiferromagnetic order in Na$_2$IrO$_3$

Abstract: In this work, we investigate the microscopic nature of the magnetism in honeycomb iridium-based systems by performing a systematic study of how the effective magnetic interactions in these compounds depend on various electronic microscopic parameters. We show that the minimal model describing the magnetism in A$_2$IrO$_3$ includes both isotropic and anisotropic Kitaev-type spin-exchange interactions between nearest and next-nearest neighbor Ir ions, and that the magnitude of the Kitaev interaction between next-nearest neighbor Ir magnetic moments is comparable with nearest neighbor interactions. We also find that, while the Heisenberg and the Kitaev interactions between nearest neighbors are correspondingly antiferro- and ferromagnetic, they both change sign for the next-nearest neighbors. Using classical Monte Carlo simulations we examine the magnetic phase diagram of the derived super-exchange model. Zigzag-type antiferromagnetic order is found to occupy a large part of the phase diagram of the model and, for ferromagnetic next-nearest neighbor Heisenberg interaction relevant for Na$_2$IrO$_3$, it can be stabilized even in the absence of third nearest neighbor coupling. Our results suggest that a natural physical origin of the zigzag phase experimentally observed in Na$_2$IrO$_3$ is due to the interplay of the Kitaev anisotropic interactions between nearest and next-nearest neighbors.