CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2008, Vol. 25 ›› Issue (2): 213-217.

Previous Articles     Next Articles

Electronic Structures of PbMoO4 Crystal with F-type Color Centers

CHEN Jianyu, ZHANG Qiren, LIU Tingyu, SHAO Zexu, PU Chunying   

  1. College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
  • Received:2006-11-30 Revised:2007-05-27 Online:2008-03-25 Published:2008-03-25

Abstract: Electronic structures of possible F-type color centers in PbMoO4 crystals are studied within the framework of a fully relativistic selfconsistent Dirac-Slater theory with a numerically discrete variational (DV-Xα) method. The results show that:F and F+ centers result in donor energy levels in forbidden band; optical transition energies are 2.141 eV and 2.186 eV, corresponding to 518 nm and 567 nm absorption, respectivly. The 580 nm absorption band after photo-chromic effect results from F-type color centers in PbMoO4.

Key words: PbMoO4, F,F+ color centers, DV-Xα, electronic structure

CLC Number: