The electronic structure of NaIrO3, Mott insulator or band insulator?
Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences Beijing 100190, China
Received: 6 January 2013
Accepted: 9 January 2013
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 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 eV (J = U/4) and spin-orbit coupling strength η = 0.33 eV, it tends to favor the renormalized band insulator picture as revealed by our study.
PACS: 71.27.+a – Strongly correlated electron systems; heavy fermions / 71.30.+h – Metal-insulator transitions and other electronic transitions / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EPLA, 2013