Three-band Hubbard model for Na2 IrO3: Topological insulator, zigzag antiferromagnet, and Kitaev-Heisenberg material

Abstract

Na2IrO3 was one of the first materials proposed to feature the Kane-Mele-type topological insulator phase. Contemporaneously it was claimed that the very same material is in a Mott insulating phase which is described by the Kitaev- Heisenberg (KH) model. First experiments indeed revealed Mott insulating behavior in conjunction with antiferromagnetic long-range order. Further refined experiments established antiferromagnetic order of zigzag type which is not captured by the KH model. Since then several extensions and modifications of the KH model were proposed in order to describe the experimental findings. Here we suggest that adding charge fluctuations to the KH model represents an alternative explanation of zigzag antiferromagnetism. Moreover, a phenomenological three-band Hubbard model unifies all the pieces of the puzzle: topological insulator physics for weak and KH model for strong electron-electron interactions as well as a zigzag antiferromagnet at intermediate interaction strength.