Electronic structure of BiPbO2Cl as a two-dimensional analogue of BaPbxBi1-xO3

The electronic energy-band structures for layered oxichloride BiPbO2Cl 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) BiPbO2Cl is a band insulator with 1.3 eV indirect gap and it s electronic structure has strong two dimensionality. (ii) The lowest porti on of the conduction band is dominated only by Bi-p bands, and the p band o f lowest energy is looked like an "s band'' due to the cancellation of sigm a and pi bonding. An effective model of BiPbO2Cl can be regarded as a two-d imensional analogue of BaPbxBi1-xO3.