| Abstract: | A simulation study has been performed to investigate the defects in PbMoO4, based on the interatomic potentials empirically fitted to the known crystal properties. The formation energies of the isolated point defects  ,  , the cluster defects  ,  and  have been calculated. It is theoretically demonstrated that most of  and  in the as-grown PbMoO4 crystal exist in the form of the vacancy pair  , which would play important roles in the formation and transformation process of photo-chromic effect in PbMoO4 crystal. |
