摘要
本文利用完全势缀加平面波局域密度泛函近似,按照能量最低原理采用共轭梯度方法,对含铅氧空位对的PbWO4晶体进行结构优化处理。在此基础上,计算了含铅氧空位对的PbWO4晶体的电子结构、复数折射率、介电函数及吸收光谱,并与完整的PbWO4晶体进行了比较。结果表明:PWO晶体中铅氧空位对的存在对PbWO4晶体的光学性质没有显著的影响。
After the lattice structure containing a pair of V_(Pb)^(2-)-V_O^(2+) optimized,the electronic structure,dielectric function,complex refractive index and absorption spectra of the perfect PbWO_4(PWO)crystal and the PWO crystal containing a pair of V_(Pb)^(2-)-V_O^(2+) were calculated using LAPW +lo method.The peaks of the absorption spectra corresponding to electronic transition were studied.The results indicate that the perfect PWO crystal does not occur the absorption band in the visible region,so the perfect PWO crystal is a transparent crystal.The calculated results indicate that the existence of a pair of V_(Pb)^(2-)-V_O^(2+) in PWO has no obvious effect on the optical properties of the PWO crystal.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2005年第3期500-504,共5页
Journal of Synthetic Crystals
基金
上海市教育委员会发展基金资助课题(No.04EB09)
关键词
电子结构
光学性质
PBWO4晶体
铅氧空位对
electronic structure
optical properties
PbWO_4 crystal
a pair of V_(Pb)^(2-)-V_O^(2+)
