Study of the electronic structures of oxygen doped in LiBaF3 crystal

The most likely substituting positions of impurity oxygen ions in LiBaF₃ crystals are studied using the general utility lattice program (GULP). The calculated results indicate that the main defect model is ] in the O:LiBaF₃ crystal. The electronic structures of the LiBaF₃ crystal with the defect ] are calculated using the DV-Xα method. It can be concluded from the electronic structures that the LiBaF₃ crystal with the defect ] will exhibit a 217-280 nm absorption band and the impurity oxygen will decrease core-valence luminescence yield.