Mixing between Jeff=12 and 32 orbitals in Na2IrO3: A spectroscopic and density functional calculation study

C. H. Sohn, H.-S. Kim, T. F. Qi, D. W. Jeong, H. J. Park, H. K. Yoo, H. H. Kim, J.-Y. Kim, T. D. Kang, Deok-Yong Cho, G. Cao, J. Yu, S. J. Moon, and T. W. Noh
Phys. Rev. B 88, 085125 – Published 28 August 2013

Abstract

We investigated the electronic structure of Na2IrO3 using optical spectroscopy, first-principles calculation, and x-ray absorption spectroscopy. We found that the electronic structure of Na2IrO3 is mainly determined by anisotropic hopping interactions and spin-orbit coupling. Due to the hopping interaction, the orbital character of the bands near the Fermi level deviates from the spin-orbit coupling-induced Jeff = 1/2 states. Polarization-dependent O 1s x-ray absorption spectroscopy showed that the Jeff = 1/2 state of an Ir atom can be mixed with the Jeff = 3/2 state of the neighboring Ir atom. This result implies that mixing between the Jeff = 1/2 and 3/2 states in the valence state should be carefully considered in proposed exotic states of Na2IrO3, such as topological insulator and quantum spin liquid states.

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  • Received 18 September 2012

DOI:https://doi.org/10.1103/PhysRevB.88.085125

©2013 American Physical Society

Authors & Affiliations

C. H. Sohn1,2, H.-S. Kim2, T. F. Qi3, D. W. Jeong1,2, H. J. Park1,2, H. K. Yoo1,2, H. H. Kim1, J.-Y. Kim4, T. D. Kang1,2, Deok-Yong Cho1,2, G. Cao3, J. Yu2, S. J. Moon5,*, and T. W. Noh1,2,†

  • 1Center for Correlated Electron Systems, Institute for Basic Science, Seoul National University, Seoul 151-747, Korea
  • 2Department of Physics and Astronomy, Seoul National University, Seoul 151-747, Korea
  • 3Center for Advanced Materials, Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky 40506, USA
  • 4Pohang Accelerator Laboratory, Pohang University of Science and Technology, Pohang 790-784, Korea
  • 5Department of Physics, Hanyang University, Seoul 133-791, Korea

  • *soonjmoon@hanyang.ac.kr
  • twnoh@snu.ac.kr

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Issue

Vol. 88, Iss. 8 — 15 August 2013

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