J4 ›› 2009, Vol. 44 ›› Issue (7): 26-28.
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何建勇1,张正仁1,隆正文1,黄多辉2
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国家自然科学基金资助项目(10865003)
HE Jianyong1, ZHANG Zhengren1, LONG Zhengwen1, HUANG Duohui2
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摘要:
根据密度泛函理论,采用平面波赝势方法,对单晶CaH2在0~500?GPa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0~500?GPa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。
关键词: 晶格常数;体积模量;光学透明性;密度泛函理论
Abstract:
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.
Key words: lattices constants; bulk modulus; optical transparence; densi ty functional theory
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. 一定压强下CaH2单晶的光学性质分析[J]. J4, 2009, 44(7): 26-28.
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