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Nature Research, Scientific Reports, 1(4), 2014

DOI: 10.1038/srep05253

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Antiferromagnetic Slater Insulator Phase of Na2IrO3

Journal article published in 2014 by Hyun-Jung Kim, Jun-Ho Lee ORCID, Jun-Hyung Cho
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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. ; Comment: 14 pages, 4 figures, 2 tables