采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法计算了PbWO4晶体中与吸收中心相关的本征缺陷态密度分布,并运用过渡态方法计算了激发能.结果表明:PbWO4晶体中WO3+Vo缺陷的O2pW5d跃迁可以引起350nm和420nm附近的吸收,并且发现VPb的存在可以使WO2-4基团的禁带宽度明显变小.
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