Computer simulation of intrinsic defects in PbWO4 - art. no. 134105

A computer simulation study has been performed to investigate the intrinsic defects in PbWO4 (PWO). The interatomic potentials were empirically fit to the known crystal properties. Calculations reveal that PbO non-stoichiomet ry dominates the intrinsic defects in PWO, whereas the oxygen Frenkel defec ts will only be significant at high temperature. Through binding-energy cal culations, defect clusters are predicated to actually exist in the material . An analysis of activation energy corroborates that oxygen vacancy migrati on is the mobile ionic defect in PWO, moreover, isotropic conduction is sug gested despite the tetragonal symmetry of the crystal. The concentration de pendence of electronic defects on the oxygen partial pressure is also studi ed.