Investigation of the luminescent properties of pure and defect lead tungstate crystals by electronic structure calculations

Luminescence and scintillation properties of lead tungstate PbWO4 crystals have been investigated intensively in the recent years due to potential use of these crystals as scintillation materials in high-energy physics. However, up to now there is no generally accepted explanation of the origin of luminescence in PbWO4. The electronic structure of possible luminescent centers is ab initio calculated in order to elucidate the centers of intrinsic and defect luminescence in PbWO4 crystals. The influence of oxygen vacancies and praseodymium impurities on the luminescent properties of lead tungstate crystals is investigated and discussed. Possible channels of luminescence excitation and emission in perfect and defective PbWO4 crystals are obtained on the basis of the electronic structure calculations.