【摘要】 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镧PbWO4 晶体中相对缺陷的电子态密度分布 ,并讨论了相关缺陷的电荷补偿机制。发现VPb是掺镧钨酸铅晶体中主要的电荷补偿方式。缺陷态LaPb+VPb的态密度分布以及其激发能的计算结果表明 :掺镧晶体不会引起 42 0nm和 35 0nm的吸收 ,改善了PbWO4 晶体中的两个本征吸收带。掺杂后晶体中O2p→W5d的跃迁能量为 3.98eV。更多还原

【Abstract】 In this study,the defects in La:PbWO 4 crystal were investigated by the relativistic self-consistent discreter variational embedded cluster method.We focused on the density state and the charge compensation mechanism of correlative defects.The results showed that V Pb could be the main charge compensation in La:PbWO 4 crystal;the electronic state density of La Pb+V pb and the calculation of excitation energy suggested that PbWO 4 crystal doped by La couldn’t result in the absorption of 420nm and 350nm,which improved these two absorption bands in PbWO 4 crystal.In addition,the transition energy from O 2p to W 5d was 3.98eV in La:PbWO 4 crystal.更多还原