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中国物理学会期刊

钨酸铅晶体中与氧空位相关的色心研究

CSTR: 32037.14.aps.52.459

Theoretical study on defects associated with oxygen vacancy in PbWO4 crystal

CSTR: 32037.14.aps.52.459
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  • 采用基于相对论性密度泛函理论的离散变分和嵌入团簇方法计算了PbWO4晶体中与氧空位VO及其相关色心的态密度分布,并运用过渡态方法计算了其激发能.结果表明:VO的存在可以使WO42-基团的禁带宽度明显变小;PbWO4晶体中VO可以产生F+,并且F+的存在可以使晶体引起420nm的吸收,另外PbWO4晶体中VO可能不会产生F心.

     

    In this study, the defect associated with oxygen vacancy VO in lead tungstate crystals(PbWO4), was investigated by the relativistic self-consistent discrete variational embedded cluster method. We focused on the density state and the effect of color centre induced by VO on the surroundings. The results showed that, VO could produce the WO3+F+ defect in the crystal, and the existence of F+ could result in the absorption of 420nm. In addition, there was not F centre in the PbWO4 crystal.

     

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