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arxiv: 1107.0835 · v2 · pith:3LDOASWCnew · submitted 2011-07-05 · ❄️ cond-mat.str-el

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

classification ❄️ cond-mat.str-el
keywords insulatorsbandinitioparamagneticanalysesbehaviorbelowclassified
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{\it Ab initio} analyses of A$_2$IrO$_4$ (A=Sr, Ba) are presented. Effective Hubbard-type models for Ir 5$d$ $t_{2g}$ 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 N\'eel 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 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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