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 ,计算了掺钇PbWO4 晶体中多种相关缺陷的电荷分布和不同团簇缺陷结合能 ,由能量最低原理发现 [2 (Y3+Pb) V″Pb]缺陷在各相关缺陷形式中最为稳定 .并运用过渡态方法计算了轨道跃迁的激发能 ,算出掺Y后晶体中O2p→Y4d的跃迁能量为 3 9eV ,表明掺Y不会引起晶体中35 0nm和 4 2 0nm吸收 .从掺Y对PbWO4 晶体电子结构的影响来看 ,其作用机理与掺La的情况也有较大差异 Based on the theory of relativistic discrete variational and embedded clusters based on density functional theory, the charge distributions and the binding energies of different clusters in Yttrium-doped PbWO4 crystal were calculated. The lowest energy principle [2 (Y3 + Pb) V "Pb] is the most stable among all the relevant defect forms. The transition state method is used to calculate the excitation energy of the orbital transition, and the transition energy of O2p → Y4d in the crystal after Y doping is calculated to be 39eV. Resulting in 35 0nm and 420nm absorption of the crystal.From the influence of Y on the electronic structure of PbWO4 crystal, the mechanism of action is also different from that of La