Abstract :
The electronic structures and absorption spectra of PWO crystals containing interstitial oxygen ions have been calculated using density functional theory code CASTEP with lattice structure optimized. It is shown by calculation that: (1) the interstitial oxygen ion in the perfect PWO crystal doesn’t bring any obvious absorption in the visible region; (2) the green emission of lead tungstate origin is closely related to the interstitial oxygen ion, and probably originates from the center of “ WO4+Oi”.
