Motivated by the unveiled complexity of nonmagnetic insulating behavior in pentavalent post-perovskite NaIrO3, 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 NaIrO3, Coulomb interaction U=2.0(J=U/4) eV and SOC strength η=0.33 eV, it tends to favor the renormalized band insulator picture as revealed by our study.
@article{arxiv.1210.2846,
title = {The electronic structure of NaIrO$_3$, Mott insulator or band insulator?},
author = {Liang Du and Xianlei Sheng and Hongming Weng and Xi Dai},
journal= {arXiv preprint arXiv:1210.2846},
year = {2014}
}