First-principles study on the origin of optical transitions to be associated with F colour centers for PbWO4 crystals |
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Authors: | Zhijun Yi Tingyu LiuQiren Zhang Yuanyuan Sun |
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Institution: | College of Science, University of Shanghai for Science and Technology, 516 JunGon Road, Shanghai 200093, China |
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Abstract: | The electronic structures of PbWO4 crystals containing F type color centers with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Direc–Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results show that F and F+ centers have donor energy level in forbidden band. Their optical transition energy are 1.84 eV, 2.21 eV, respectively, which corresponds to the 680 nm, 550 nm absorption bands. It predicts that the 680 nm, 550 nm absorption bands originate form the F and F+ centers in PbWO4 crystals. |
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Keywords: | PbWO4 crystal F F+ color centers DV-Xα Absorption spectra |
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