Abstract
In this study, in order to obtain more accurate optical spectrum line shapes, the defect formation energies of oxygen vacancies in YPO4 crystals with three different charges (0, +1, +2) were calculated using the finite-size correction scheme. The optical properties of the F center and F+ center were studied based on electron–phonon coupling. The emission peak calculated for the F+ center was close to the experimental value. The luminescence and absorption peaks were in the ultraviolet region for the F and F+ centers. We predicted that the absorption peak at 140 nm was related to the F center and that at 152 nm to the F+ center.
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