Mott Insulating Ground State and its Proximity to Spin-Orbit Insulators in Na$_{2}$IrO$_{3}$

Abstract

We present an anti-ferromagnetically ordered ground state of Na$_{2}$IrO$_{3}$ based on density-functional-theory calculations including both spin-orbit coupling and on-site Coulomb interaction $U$. We show that the splitting of $e_{g}'$ doublet states by the strong spin-orbit coupling is mainly responsible for the intriguing nature of its insulating gap and magnetic ground state. Due to its proximity to the spin-orbit insulator phase, the magnetic ordering as obtained with finite $U$ is found to exhibit a strong in-plane anisotropy. The phase diagram of Na$_{2}$IrO$_{3}$ suggests a possible interplay between spin-orbit insulator and Mott anti-ferromagnetic insulator phases.