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arXiv · 1210.2846

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

Liang Du·Xianlei Sheng·Hongming Weng·Xi Dai
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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 $η=0.33$ eV, it tends to favor the renormalized band insulator picture as revealed by our study.

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Liang Du, Xianlei Sheng, Hongming Weng, Xi Dai. 2012-10-10. The electronic structure of NaIrO$_3$, Mott insulator or band insulator?. https://doi.org/10.1209/0295-5075%2F101%2F27003

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