First-principles study on the effect of the interstitial oxygen ion on the spectral properties of PWO crystal and the origin of the green luminescence band |
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| Authors: | Xiuyan Zhang Qiren Zhang |
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| Institution: | a Information and Computing Science Department, GuangXi University of Technology, 268 Donghuan Road, Liuzhou 545006, PR China
b Science College, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai 200093, PR China |
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| 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”. |
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| Keywords: | 70 |
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