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.
Received: 02 December 2003
Revised: 21 June 2004
Accepted manuscript online:
(Electron density of states and band structure of crystalline solids)
Fund: 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
Cite this article:
Liu Feng-Song (刘峰松), Gu Mu (顾牡), Zhang Rui (张睿) Study on defects associated with interstitial oxygen in PbWO4 crystal 2004 Chinese Physics 13 1931
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