Local Lattice Distortion Around V2-pb in PbWO4 and the Origin of the 420nm Luminescence Band

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2004,（8）
• 页码范围: 1596-1599
• 页数: 4页
• 语种: 英文

摘要

The lattice structures around one lead vacancy V2-pb in PbWO4 are studied within the framework of the fullrelativistic density functional theory. Using the conjugate gradient method, we optimize the geometry of the ions around V2-pb by moving the ions within the sub-cell until specified tolerance is satisfied. We obtain the geometric positions of ions around V2-pb after optimization. The calculated results indicate that there would be local lattice distortion caused by the existence of V2-pb.