First-principles calculations on oxygen vacancies, cerium substitution and their complexes in LPS were performed to research their influence on luminescence. The bridging-oxygen vacancy has the lowest formation energy among oxygen vacancies. the process of luminescence quenching due to oxygen vacancies was considered. The cerium substitution was less favourable in the oxygen-rich condition. The defect complex of the cerium substitution and bridging-oxygen vacancy has the lowest formation energy among defect complexes. The charge transfer transition between cerium ions and neighbouring oxygen vacancies was not related to it but to other two defect complexes. All defect complexes have high formation energies in oxygen-rich condition.

First-Principles Calculations of Oxygen Vacancies and Cerium Substitution in Lutetium Pyrosilicate. J.Zhu, M.Gu, B.Liu, X.Liu, S.Huang, C.Ni: Journal of Luminescence, 2012, 132[1], 164–70