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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.

SUBMITTER: Kim HJ

PROVIDER: S-EPMC4052719 | biostudies-other | 2014

REPOSITORIES: biostudies-other

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