Computer simulation study of extrinsic defects in PbWO₄crystals

Abstract

This paper presents the results of a simulation study of extrinsic defects in lead tungstate crystal. The results reveal that monovalent ions preferentially enter the Pb sites, whereas pentavalent ions preferentially occupy the W sites, and both of them will simultaneously produce oxygen vacancies to keep the charge neutrality. The solution energy of trivalent dopants is a strong function of the dopant's cation radius. They generally occupy the Pb sites, with the excessive charge mainly balanced by lead vacancies. In some cases, however, an oxygen interstitial ion might also coexist. Binding energy calculations demonstrate a strong tendency toward cluster formation of the trivalent dopant ions and the lead vacancies. The relationship between the aliovalent doping and the improvement of PbWO4 (PWO) scintillation properties are discussed. This work enables us to comprehend the doping mechanism of PWO and has predicative value.