First-principles study of the magnetic interactions in honeycomb
Abstract
Honeycomb iridate Na2IrO3, a Jeff=1/2 magnet, is a potential platform for realizing quantum spin liquid. Many experiments have shown that its magnetic ground state is a zigzag antiferromagnetic order. However, there is still a lack of consensus on the theoretical model explaining such order, since its second-nearest-neighbor (NN) and long-range third-NN magnetic interactions are highly unclear. By properly considering the orbital moments achieved through constraining their directions in first-principles calculations, we obtain that the relative angle between orbital and spin moments is fairly small and in the order of several degrees, which thus validates the Jeff=1/2 state in Na2IrO3. Surprisingly, we find that the long-range third-NN Heisenberg interactions are sizable, whereas the second-NN magnetic interactions are negligible. Furthermore, we show that sizable long-range third-NN Heisenberg interactions closely correlate with the appreciable distribution of Wannier orbitals of Jeff=1/2 states over the three NN Ir atoms. Based on our study, we propose a minimal J1-K1-G1-J3 model in which the magnetic excitations have an intensity peak at 5.6 meV, consistent with the inelastic neutron-scattering experiment [Phys. Rev. Lett. 108, 127204 (2012)10.1103/PhysRevLett.108.127204]. The present work demonstrates again that constraining orbital moments in first-principles calculations is a powerful way to investigate the intriguing magnetism inmore »
- Authors:
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1475530
- Report Number(s):
- NREL/JA-5K00-72528
Journal ID: ISSN 2469-9950; PRBMDO
- DOE Contract Number:
- AC36-08GO28308
- Resource Type:
- Journal Article
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 9; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; magnetism; iridates; density functional theory
Citation Formats
Hou, Y. S., Yang, J. H., Xiang, H. J., and Gong, X. G. First-principles study of the magnetic interactions in honeycomb Na2IrO3. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.094401.
Hou, Y. S., Yang, J. H., Xiang, H. J., & Gong, X. G. First-principles study of the magnetic interactions in honeycomb Na2IrO3. United States. doi:10.1103/PhysRevB.98.094401.
Hou, Y. S., Yang, J. H., Xiang, H. J., and Gong, X. G. Sat .
"First-principles study of the magnetic interactions in honeycomb Na2IrO3". United States. doi:10.1103/PhysRevB.98.094401.
@article{osti_1475530,
title = {First-principles study of the magnetic interactions in honeycomb Na2IrO3},
author = {Hou, Y. S. and Yang, J. H. and Xiang, H. J. and Gong, X. G.},
abstractNote = {Honeycomb iridate Na2IrO3, a Jeff=1/2 magnet, is a potential platform for realizing quantum spin liquid. Many experiments have shown that its magnetic ground state is a zigzag antiferromagnetic order. However, there is still a lack of consensus on the theoretical model explaining such order, since its second-nearest-neighbor (NN) and long-range third-NN magnetic interactions are highly unclear. By properly considering the orbital moments achieved through constraining their directions in first-principles calculations, we obtain that the relative angle between orbital and spin moments is fairly small and in the order of several degrees, which thus validates the Jeff=1/2 state in Na2IrO3. Surprisingly, we find that the long-range third-NN Heisenberg interactions are sizable, whereas the second-NN magnetic interactions are negligible. Furthermore, we show that sizable long-range third-NN Heisenberg interactions closely correlate with the appreciable distribution of Wannier orbitals of Jeff=1/2 states over the three NN Ir atoms. Based on our study, we propose a minimal J1-K1-G1-J3 model in which the magnetic excitations have an intensity peak at 5.6 meV, consistent with the inelastic neutron-scattering experiment [Phys. Rev. Lett. 108, 127204 (2012)10.1103/PhysRevLett.108.127204]. The present work demonstrates again that constraining orbital moments in first-principles calculations is a powerful way to investigate the intriguing magnetism in Jeff=1/2 magnets, and it paves the way toward gaining a deep insight into the novel magnetism discovered in the honeycomb Jeff=1/2 magnets},
doi = {10.1103/PhysRevB.98.094401},
journal = {Physical Review B},
issn = {2469-9950},
number = 9,
volume = 98,
place = {United States},
year = {2018},
month = {9}
}
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