Ab initio studies on the interplay between spin-orbit interaction and coulomb correlation in Sr 2IrO 4 and Ba 2IrO 4

R. Arita, J. Kune, A. V. Kozhevnikov, A. G. Eguiluz, M. Imada

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188 Citations (Scopus)

Abstract

Ab initio analyses of A 2IrO 4 (A=Sr,Ba) are presented. Effective Hubbard-type models for Ir 5d t 2g 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 T N. 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.

Original languageEnglish
Article number086403
JournalPhysical Review Letters
Volume108
Issue number8
DOIs
Publication statusPublished - 2012 Feb 22

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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