Study on defects associated with interstitial oxygen in PbWO4 crystal

• 来源期刊: 中国物理（英文版）
• 关键词: PbWO4 crystal density functional theory interstitial oxygen density of states
• 年，卷（期）: 2004,（11）
• 页码范围: 1931-1935
• 页数: 5页
• 语种: 英文

摘要

The defects associated with interstitial oxygen in lead tungstate crystals (PbWO4) are investigated by the relativistic self-consistent discrete variational embedded cluster method. The research work is focused on the density of states of interstitial oxygen defects and relational Frankel defects. The transition state method is used to calculate excitation energy of different electron orbits. Simulation results show that the existence of defects related to interstitial oxygen can diminish the bandwidth of the WO2-4 group, and it might produce the green luminescence. Frankel defects associated with interstitial oxygen could result in the absorption at 420nm.