Abstract
The electronic energy-band structures for layered oxichloride ${\mathrm{BiPbO}}_{2}\mathrm{Cl}$ have been calculated by using the scalar-relativistic full-potential linearized augmented plane-wave method within the local-density approximation. It is found that (i) ${\mathrm{BiPbO}}_{2}\mathrm{Cl}$ is a band insulator with 1.3 eV indirect gap and its electronic structure has strong two dimensionality. (ii) The lowest portion of the conduction band is dominated only by $\mathrm{Bi}\ensuremath{-}p$ bands, and the p band of lowest energy is looked like an ``s band'' due to the cancellation of \ensuremath{\sigma} and \ensuremath{\pi} bonding. An effective model of ${\mathrm{BiPbO}}_{2}\mathrm{Cl}$ can be regarded as a two-dimensional analogue of ${\mathrm{BaPb}}_{x}{\mathrm{Bi}}_{1\ensuremath{-}x}{\mathrm{O}}_{3}.$
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