CdMoO_4:W^(6+)晶体电子结构的模拟计算研究

Simulation Study on the Electronic Structures of the CdMoO_4:W^(6+)Crystal

采用基于密度泛函理论的嵌入团簇离散变分方法,计算了CdMoO_4:W^(6+)晶体的电子结构。计算结果显示,在CdMoO_4:W^(6+)晶体的禁带内出现了W的5d施主能态,这说明CdMoO_4晶体受激发后出现的峰值在550 nm(2.25e V)的发射带与晶体中的钨类施主离子有关,合理地解释了CdMoO_4晶体在500~600 nm区间的发射带的起源。

The electronic structures of the Cd CdMoO_4:W^(6+)crystal were studied in density function theory( DFT),using the embedded-cluster discrete variational method. The calculated results indicate that the5 d states of W have donor energy level in the forbidden band of Cd CdMoO_4:W^(6+)crystal. It predicates that the band peaking at 550 nm( 2. 25 e V) of CdMoO_4 crystal under excitation is related to the W-like dopant ion in CdMoO_4 crystal. The results rationally explain the origin of the 500-600 nm emission bands in the CdMoO_4 crystal.