{\it Ab initio} Studies on the Interplay between Spin-Orbit Interaction and Coulomb Correlation in Sr2_2IrO4_4 and Ba2_2IrO4_4

preprint2012arXivOpen access

Abstract

{\it Ab initio} analyses of A2_2IrO4_4 (A=Sr, Ba) are presented. Effective Hubbard-type models for Ir 5dd t2gt_{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 TNT_N. These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Neel 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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