Electronic structures of defects associated with intrinsic vacancies in PbWO4 crystals

被引：11

作者：

Yao, MZ ^{[1
]}

Gu, M ^{[1
]}

Liang, L ^{[1
]}

Duan, Y ^{[1
]}

Ma, XH ^{[1
]}

机构：

[1] Tongji Univ, Dept Phys, Shanghai 200092, Peoples R China

来源：

ACTA PHYSICA SINICA | 2002年 / 51卷 / 01期

关键词：

PbWO4; crystal; density functional theory; oxygen and lead vacancies; density state;

D O I：

10.7498/aps.51.125

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

This paper presents a study on electronic structures of defects associated with oxygen vacancy V-O and lead vacancy V-Pb in lead tungstate crystals (PbWO4), by the relativistic self-consistent discrete variational embedded cluster method. Furthermore, the excitation energy is also calculated. We found that WO3 + V-O could be the absorption center at 350nm and 420nm, and the existence of V-Pb can diminish the band gap of WO42-.

引用

页码：125 / 128

页数：4

共 17 条

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