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Electronic Structures of PbMoO4 Crystal with F-type Color Centers
CHEN Jianyu, ZHANG Qiren, LIU Tingyu, SHAO Zexu, PU Chunying
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2008, 25 (2): 213-217.  
Abstract264)      PDF (288KB)(1298)      
Electronic structures of possible F-type color centers in PbMoO4 crystals are studied within the framework of a fully relativistic selfconsistent Dirac-Slater theory with a numerically discrete variational (DV-Xα) method. The results show that:F and F+ centers result in donor energy levels in forbidden band; optical transition energies are 2.141 eV and 2.186 eV, corresponding to 518 nm and 567 nm absorption, respectivly. The 580 nm absorption band after photo-chromic effect results from F-type color centers in PbMoO4.
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