The electronic structures and absorption spectra for the perfect PbMoO4 crystal and

the crystal containing lead vacancy VPb

2- with lattice structure optimized were

calculated using density functional theory. The calculated absorption spectra of the

PbMoO4 crystal containing VPb

2- exhibit three absorption bands peaking at 2.0eV

(620nm), 3.0eV (413nm) and 3.3eV (375nm), which were in good agreement with

experimental values. The theory predicted that the 390nm, 430nm and 580nm

absorption bands were related to the existence of VPb

2- in the PbMoO4 crystal.

First-Principles Study of the Electronic Structures and Absorption Spectra for the

PbMoO4 Crystal with Lead Vacancy. J.Chen, T.Liu, D.Cao, G.Zhao: Physica

Status Solidi B, 2008, 245[6], 1152-5