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.
Received: 17 February 2002
Revised: 28 August 2002
Accepted manuscript online:
Fund: 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).
Cite this article:
Yao Ming-Zhen (姚明珍), Gu Mu (顾 牡), Liu Feng-Song (刘峰松) Theoretical study on defects associated with lead vacancies in PbWO2 crystals 2003 Chinese Physics 12 84
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