中国物理B ›› 2003, Vol. 12 ›› Issue (1): 84-88.doi: 10.1088/1009-1963/12/1/315

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Theoretical study on defects associated with lead vacancies in PbWO2 crystals

姚明珍, 顾 牡, 刘峰松   

  1. Department of Physics, Tongji University, Shanghai 200092,China
  • 收稿日期:2002-02-17 修回日期:2002-08-28 出版日期:2003-01-20 发布日期:2003-01-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 19774043), the Foundations for Teaching and Research Project of University Excellent Young $\&$ Key Teachers from the Ministry of Education of China (Grant No JRS-2002-, and the Foundation of Shanghai Education Commission for Key Program and Young Teachers (Grant No 01QN18).

Theoretical study on defects associated with lead vacancies in PbWO2 crystals

Yao Ming-Zhen (姚明珍), Gu Mu (顾 牡), Liu Feng-Song (刘峰松)   

  1. Department of Physics, Tongji University, Shanghai 200092,China
  • Received:2002-02-17 Revised:2002-08-28 Online:2003-01-20 Published:2003-01-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 19774043), the Foundations for Teaching and Research Project of University Excellent Young $\&$ Key Teachers from the Ministry of Education of China (Grant No JRS-2002-, and the Foundation of Shanghai Education Commission for Key Program and Young Teachers (Grant No 01QN18).

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摘要： The defects associated with lead vacancies ($V_{\rm Pb}$) in lead tungstate crystals (PbWO$_4$) are investigated by the relativistic self-consistent discrete variational embedded cluster method. We focus on the density of states and the effect of $V_{\rm Pb}$ on surroundings. The results show that the existence of $V_{\rm Pb}$ can diminish the bandwidth of WO$_4^{ \ 2-}$ group, however, it can neither produce O$^-$ and Pb$^{3+}$ ions nor result in absorptions at 350 and 420\,nm. The charge balance of $V_{\rm P\!b}$ may be evenly compensated by the surrounding oxygen ions.

Abstract: The defects associated with lead vacancies ($V_{\rm Pb}$) in lead tungstate crystals (PbWO$_4$) are investigated by the relativistic self-consistent discrete variational embedded cluster method. We focus on the density of states and the effect of $V_{\rm Pb}$ on surroundings. The results show that the existence of $V_{\rm Pb}$ can diminish the bandwidth of WO$_4^{ 2-}$ group, however, it can neither produce O$^-$ and Pb$^{3+}$ ions nor result in absorptions at 350 and 420 nm. The charge balance of $V_{\rm P\!b}$ may be evenly compensated by the surrounding oxygen ions.

Key words: PbWO$_4$ crystal, density functional theory, lead vacancy, density of state

中图分类号:  (Point defects and defect clusters)

  • 61.72.J-
71.20.Ps (Other inorganic compounds) 78.40.Ha (Other nonmetallic inorganics) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Rf (Relativistic effects)