Abstract
The most likely substituting positions of impurity oxygen ions in LiBaF 3 crystals are studied using the general utility lattice program (GULP). The calculated results indicate that the main defect model is [ O F ′ + V F · ] in the O:LiBaF 3 crystal. The electronic structures of the LiBaF 3 crystal with the defect [ O F ′ + V F · ] are calculated using the DV-X α method. It can be concluded from the electronic structures that the LiBaF 3 crystal with the defect [ O F ′ + V F · ] will exhibit a 217–280 nm absorption band and the impurity oxygen will decrease core-valence luminescence yield.
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