Article ID Journal Published Year Pages File Type
1682328 Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 2009 4 Pages PDF
Abstract

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.

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Physical Sciences and Engineering Materials Science Surfaces, Coatings and Films
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