title: Antiferromagnetic Slater insulator phase of Na₂IrO₃.
abstract: Using a hybrid density-functional theory (DFT) calculation including spin-orbit coupling (SOC), we predict that the zigzag antiferromagnetic (AFM) ground state of the honeycomb layered compound Na₂IrO₃ opens the observed insulating gap through a long-range magnetic order. We show that the effect of SOC and the correction of self-interaction error inherent in previous local or semilocal DFT calculations play crucial roles in predicting the band gap formation in Na₂IrO₃. It is revealed that the itinerant AFM order with a strong suppression of the Ir magnetic moment is attributed to a considerable hybridization of the Ir 5d orbitals with the O 2p orbitals. Thus, our results suggest that the insulating phase of Na₂IrO₃ can be represented as a Slater insulator driven by itinerant magnetism.
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Hyun-Jung
authors.initials: HJ
authors.lastname: Kim
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Jun-Ho
authors.initials: JH
authors.lastname: Lee
authors.affiliation: Department of Physics and Research Institute for Natural Sciences, Hanyang University, 17 Haengdang-Dong, Seongdong-Ku, Seoul 133-791, Korea.
authors.forename: Jun-Hyung
authors.initials: JH
authors.lastname: Cho