Electronic Structures of PbWO4 Crystals Containing F-Type Colour Centres  

作　　者：易志军 刘廷禹 张启仁 孙媛媛 

机构地区：[1]College of Science, University of Shanghai for Science and Technology, Shanghai 200093

出　　处：《Chinese Physics Letters》2005年第10期2618-2621,共4页中国物理快报（英文版）

摘　　要：Electronic structures of PbWO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xα） method. The calculated results show that F and F^＋ centres have donor energy levels in the forbidden bands. Their optical transition energies are 1.84 eV and 2.21 eV, respectively, which correspond to the 680nm and 550 nm absorption bands. It is predicted that the 680 nm and 550nm absorption banas originate from the F and F^＋ centres in PbWO4 crystals.Electronic structures of PbWO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xα） method. The calculated results show that F and F^＋ centres have donor energy levels in the forbidden bands. Their optical transition energies are 1.84 eV and 2.21 eV, respectively, which correspond to the 680nm and 550 nm absorption bands. It is predicted that the 680 nm and 550nm absorption banas originate from the F and F^＋ centres in PbWO4 crystals.

关 键 词：SINGLE-CRYSTALS V-PB(2-) 

分 类 号：O7[理学—晶体学]