中文摘要：

根据密度泛函理论,采用平面波赝势方法,对单晶CaH2在0～500GPa的静水压下的光学性质进行了理论研究。结果表明单晶CaH2在0～500GPa的静水压范围内没有好的透明性,且吸收波段随压强的增加出现了蓝移的现象。计算的晶格常数与实验值符合得很好。

英文摘要：

The optical properties of single crystal CaH2 were investigated by the methods of plane wave pseudopotential density functional theory in a range of hydrostatic pressure from 0 to 500 GPa. The calculation results showed a blue shift at absorption wavelength with the pressure increasing. According to the absorption spectrums, CaH2 can not keep good transparency in a range of hydrostatic pressure from 0 to 500 GPa. The calculated lattice constants were in good agreement with the experimental data.