The electronic structure of NaIrO$_3$, Mott insulator or band insulator?

Abstract

Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO$_3$, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit coupling (SOC) by using the newly developed local density approximation plus Gutzwiller method. Our theoretical study proposes the metal-insulator transition can be generated by two different physical pictures: renormalized band insulator or Mott insulator regime. For the realistic material parameters in NaIrO$_3$, Coulomb interaction $U=2.0 (J=U/4)$ eV and SOC strength $\eta=0.33$ eV, it tends to favor the renormalized band insulator picture as revealed by our study.