Ab initio Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2IrO4 and Ba2IrO4

R. Arita, J. Kuneš, A. V. Kozhevnikov, A. G. Eguiluz, and M. Imada
Phys. Rev. Lett. 108, 086403 – Published 22 February 2012
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Abstract

Ab initio analyses of A2IrO4 (A=Sr,Ba) are presented. Effective Hubbard-type models for Ir 5d t2g manifolds downfolded from the global band structure are solved based on the dynamical mean-field theory. The results for A=Sr and Ba correctly reproduce paramagnetic metals undergoing continuous transitions to insulators below the Néel temperature TN. These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Néel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.

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  • Received 4 July 2011

DOI:https://doi.org/10.1103/PhysRevLett.108.086403

© 2012 American Physical Society

Authors & Affiliations

R. Arita1,2,3, J. Kuneš4, A. V. Kozhevnikov5, A. G. Eguiluz6, and M. Imada1,3

  • 1Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan
  • 2JST-PRESTO, Kawaguchi, Saitama 332-0012, Japan
  • 3JST-CREST, Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan
  • 4Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, Praha 6, 162 53, Czech Republic
  • 5Institute for Theoretical Physics, ETH Zurich, CH-8093 Zurich, Switzerland
  • 6Department of Physics and Astronomy, The University of Tennessee, Knoxville, Tennessee 37996, USA

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Issue

Vol. 108, Iss. 8 — 24 February 2012

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