The electronic structure of NaIrO <sub>3</sub> , Mott insulator or band insulator?
The electronic structure of NaIrO <sub>3</sub> , Mott insulator or band insulator?
Motivated by the unveiled complexity of nonmagnetic insulating behavior in the pentavalent post-perovskite NaIrO3, we have studied its electronic structure and phase diagram in the plane of Coulomb repulsive interaction and spin-orbit coupling by using the newly developed local density approximation plus Gutzwiller method. Our theoretical study proposes that the …