The defects associated with interstitial O in were investigated by using the relativistic self-consistent discrete variational embedded cluster method. The work focussed on the density of states of interstitial O defects and relational Frenkel defects. The transition-state method was used to calculate the excitation energy of various electron orbits. Simulation results showed that the existence of defects related to interstitial O could diminish the bandwidth of the WO42- group and might produce green luminescence. Frenkel defects associated with interstitial O could result in absorption at 420nm.
Study of Defects Associated with Interstitial Oxygen in PbWO4 Crystal. F.S.Liu, M.Gu, R.Zhang: Chinese Physics, 2004, 13, 1931-5