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.
ASJC Scopus subject areas
- Physics and Astronomy(all)