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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。
According to density functional theory (DFT), the optical properties of single crystal CaH2 under hydrostatic pressure of 0 ~ 500GPa have been theoretically studied by plane wave pseudopotential method. The results show that the single crystal CaH2 has no good transparency in the hydrostatic pressure range of 0 ~ 500GPa, and the blue shift appears in the absorption band with the increase of pressure. The calculated lattice constant is in good agreement with the experimental data.