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 [OF′+VF·] in the O:LiBaF3 crystal. The electronic structures of the LiBaF3 crystal with the defect [OF′+VF·] are calculated using the DV-Xα method. It can be concluded from the electronic structures that the LiBaF3 crystal with the defect [OF′+VF·] will exhibit a 217–280 nm absorption band and the impurity oxygen will decrease core-valence luminescence yield.