Theoretica Study on defects associated with lead vacancies in PbWO4 crystals

The defects associated with lead vacancies(VPd)in lead tungstate crystals(PbWO4) are investigated by the relativistic self-consistent discrete variational embedded cluster method.We focus on the density of states and the effect of Vpb on surroundings,the results show that the existence of Vpb can diminish the bandwidth of WOr^2- group,however,it can neither produce O^- and Pb^3 ions nor result in absorptions at 350 and 420nm,The charge balance of VPb may be evenly compensated by the surrounding oxygen ions.     

CuI晶体及其缺陷态电子结构的模拟

利用相对论密度泛函理论和嵌入分子团簇方法,模拟计算了具有闪锌矿结构的γ态CuI晶体及其缺陷态的电子结构。结果显示晶体的本征能级结构:价带顶主要由I5p和Cu3d轨道杂化组成,导带底由Cu4s轨道组成,禁带宽度为3.1eV,该结果与实验相符。在不同缺陷态的计算中,四面体间隙铜缺陷相对其他间隙缺陷更易于在晶体中形成,其中Cu3d→4s跃迁能量为3.2eV,推测与CuI晶体发光密切相关。