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.

5 pages, 4 figures

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• Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension
• Spin-orbit coupling and correlations in three-orbital systems
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Spin-orbit effects in pentavalent Iridates: Models and materials
• Interplay of Coulomb interaction and spin-orbit coupling
• Spin-Orbital Entangled Excitonic Insulators in $(t_{2g}{)}^4$ Correlated Electron Systems
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