Antiferromagnetic Slater Insulator Phase of Na2IrO3open access
- Authors
- Kim, Hyun-Jung; Lee, Jun-Ho; Cho, Jun-Hyung
- Issue Date
- Jun-2014
- Publisher
- NATURE PUBLISHING GROUP
- Citation
- SCIENTIFIC REPORTS, v.4, pp.1 - 5
- Indexed
- SCIE
SCOPUS
- Journal Title
- SCIENTIFIC REPORTS
- Volume
- 4
- Start Page
- 1
- End Page
- 5
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/143372
- DOI
- 10.1038/srep05253
- ISSN
- 2045-2322
- 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.
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