中国物理B ›› 2004, Vol. 13 ›› Issue (11): 1931-1935.doi: 10.1088/1009-1963/13/11/030

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Study on defects associated with interstitial oxygen in PbWO4 crystal

刘峰松, 顾牡, 张睿   

  1. Department of Physics, Tongji University, Shanghai 200092, China
  • 收稿日期:2003-12-02 修回日期:2004-06-21 出版日期:2004-11-20 发布日期:2005-06-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 19774043), the Foundation for Teaching and Research Programme for University outstanding Young Teachers from Ministry of Education of China (Grant No JRS-2002-123), the Founda

Study on defects associated with interstitial oxygen in PbWO4 crystal

Liu Feng-Song (刘峰松), Gu Mu (顾牡), Zhang Rui (张睿)   

  1. Department of Physics, Tongji University, Shanghai 200092, China
  • Received:2003-12-02 Revised:2004-06-21 Online:2004-11-20 Published:2005-06-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 19774043), the Foundation for Teaching and Research Programme for University outstanding Young Teachers from Ministry of Education of China (Grant No JRS-2002-123), the Founda

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摘要： The defects associated with interstitial oxygen in lead tungstate crystals (PbWO_{4}) 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 WO_{4}^{2-} group, and it might produce the green luminescence. Frankel defects associated with interstitial oxygen could result in the absorption at 420nm.

关键词: PbWO_{4} crystal, density functional theory, interstitial oxygen, density of states

Abstract: The defects associated with interstitial oxygen in lead tungstate crystals (PbWO$_{4}$) 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 WO$_{4}^{2-}$ group, and it might produce the green luminescence. Frankel defects associated with interstitial oxygen could result in the absorption at 420nm.

Key words: PbWO$_{4}$ crystal, density functional theory, interstitial oxygen, density of states

中图分类号:  (Theories and models of crystal defects)

  • 61.72.Bb
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids)