中国物理B ›› 2005, Vol. 14 ›› Issue (6): 1142-1146.doi: 10.1088/1009-1963/14/6/015

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Optical polarized properties related to the oxygen vacancy defect in the PbWO4 crystal

刘廷禹, 张启仁, 庄松林   

  1. University of Shanghaifor Science and Technology,Shanghai 200093,China
  • 收稿日期:2004-09-21 修回日期:2005-02-17 出版日期:2005-05-27 发布日期:2005-05-27
  • 基金资助:
    Project supported by the Scientific Development Foundation of Shanghai Municipal Education Committee, China (Grant No. 04EB09)

Optical polarized properties related to the oxygen vacancy defect in the PbWO4 crystal

Liu Ting-Yu (刘廷禹), Zhang Qi-Ren (张启仁), Zhuang Song-Lin (庄松林)   

  1. University of Shanghaifor Science and Technology, Shanghai 200093, China
  • Received:2004-09-21 Revised:2005-02-17 Online:2005-05-27 Published:2005-05-27
  • Supported by:
    Project supported by the Scientific Development Foundation of Shanghai Municipal Education Committee, China (Grant No. 04EB09)

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摘要： The electronic structures, dielectric functions, complex refractive index and absorption spectra for the PbWO4(PWO) crystal with and without oxygen vacancy VO2+ have been calculated using the full-potential (linearized) augmented plane-wave (FP-LAPW) + local orbitals (LO) method with the lattice structure optimized. The calculated results indicate that the optical properties of the PWO crystal show anisotropy and its optical symmetry coincides with the lattice structure geometry of the PWO crystal. The calculated absorption spectra indicate that the stoichiometric PWO crystal does not display absorption band in the visible and near-ultraviolet range. However, in this range, the absorption spectra of the PWO crystal containing VO2+ exhibit two peaks at 3.35eV(370nm) and 2.95eV(420nm), respectively. It reveals that the 350nm and 420nm absorption bands are related to the existence of VO2+ in the PWO crystal.

关键词: PbWO4 crystal, electronic structure, optical properties, oxygen vacancy

Abstract: The electronic structures, dielectric functions, complex refractive index and absorption spectra for the PbWO4(PWO) crystal with and without oxygen vacancy VO2+ have been calculated using the full-potential (linearized) augmented plane-wave (FP-LAPW) + local orbitals (LO) method with the lattice structure optimized. The calculated results indicate that the optical properties of the PWO crystal show anisotropy and its optical symmetry coincides with the lattice structure geometry of the PWO crystal. The calculated absorption spectra indicate that the stoichiometric PWO crystal does not display absorption band in the visible and near-ultraviolet range. However, in this range, the absorption spectra of the PWO crystal containing VO2+ exhibit two peaks at 3.35eV (370nm) and 2.95eV (420nm), respectively. It reveals that the 350nm and 420nm absorption bands are related to the existence of VO2+ in the PWO crystal.

Key words: PbWO4 crystal, electronic structure, optical properties, oxygen vacancy

中图分类号:  (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

  • 78.20.Ci
71.20.Ps (Other inorganic compounds) 61.72.J- (Point defects and defect clusters) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 78.40.Ha (Other nonmetallic inorganics) 61.50.Nw (Crystal stoichiometry)