Antiferromagnetic Slater Insulator Phase of Na2IrO3

摘要: Using a hybrid density-functional theory (DFT) calculation including spin-orbit coupling (SOC), we predict that the zigzag antiferromagnetic (AFM) ground state of honeycomb layered compound Na2IrO3 opens observed insulating gap through long-range magnetic order. We show effect SOC and correction self-interaction error inherent in previous local or semilocal DFT calculations play crucial roles predicting band formation Na2IrO3. It is revealed itinerant AFM order with strong suppression Ir moment attributed to considerable hybridization 5d orbitals O 2p orbitals. Thus, our results suggest phase can be represented as Slater insulator driven by magnetism.