Computer simulations were used to investigate intrinsic defects. The interatomic potentials were empirically fitted to known crystalline properties. The calculations revealed that PbO non-stoichiometry dominated the intrinsic defects, whereas O Frenkel defects were significant only at high temperatures. Binding-energy calculations predicted that defect clusters existed in the material. An analysis of the activation energies confirmed that O vacancies were the mobile ionic defect. Isotropic conduction was suggested to occur, in spite of the tetragonal symmetry of the crystal.

Computer Simulation of Intrinsic Defects in PbWO4. Q.Lin, X.Feng, Z.Man: Physical Review B, 2001, 63[13], 134105 (6pp)