Theoretical study on defects associated with lead vacancies in PbWO4 crystals

• 来源期刊: 中国物理（英文版）
• 学科: 物理学
• 关键词: PbWO4 crystal density functional theory lead vacancy density of state
• 年，卷（期）: 2003,（1）
• 页码范围: 84-88
• 页数: 5页
• 分类号: O4
• 语种: 英文

摘要

The defects associated with lead vacancies (VPb) 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 WO42- group,however, it can neither produce O- and Pb3+ ions nor result in absorptions at 350 and 420 nm. The charge balance of VPb may be evenly compensated by the surrounding oxygen ions.