钼酸铅晶体中F型色心电子结构的理论计算

Electronic Structures of PbMoO₄ Crystal with F-type Color Centers

摘要: 运用相对论性的密度泛函离散变分(DV-Xα)方法模拟计算PbMoO₄晶体中可能存在的F型色心的电子结构.结果表明,F,F⁺心在PbMoO₄晶体的禁带中引入了施主能级,其光学跃迁能分别是2.141,2.186 eV,即F,F⁺心能分别引起PMO晶体中581,567 nm的吸收,该吸收与PbMoO₄晶体中580 nm的吸收峰对应.因此,可推断F型色心能引起PMO晶体中由光色效应引起的580 nm吸收.

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.