Electronic Structures of PbMoO<sub>4</sub> Crystal with F-type Color Centers

CHEN Jianyu; ZHANG Qiren; LIU Tingyu; SHAO Zexu; PU Chunying

CHEN Jianyu, ZHANG Qiren, LIU Tingyu, SHAO Zexu, PU Chunying. Electronic Structures of PbMoO4 Crystal with F-type Color Centers[J]. Chinese Journal of Computational Physics, 2008, 25(2): 213-217.

Citation:

CHEN Jianyu, ZHANG Qiren, LIU Tingyu, SHAO Zexu, PU Chunying. Electronic Structures of PbMoO4 Crystal with F-type Color Centers[J]. Chinese Journal of Computational Physics, 2008, 25(2): 213-217.

Citation:

CHEN Jianyu, ZHANG Qiren, LIU Tingyu, SHAO Zexu, PU Chunying. Electronic Structures of PbMoO4 Crystal with F-type Color Centers[J]. Chinese Journal of Computational Physics, 2008, 25(2): 213-217.

Electronic Structures of PbMoO₄ Crystal with F-type Color Centers

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Abstract

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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Electronic Structures of PbMoO4 Crystal with F-type Color Centers

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Electronic Structures of PbMoO₄ Crystal with F-type Color Centers