中文摘要：

根据密度理论,采用平面波赝势和广义梯度方法,在对CaF2晶体结构进行了几何优化的基础上,计算了电子结构与光学性质.计算结果表明,两个价带的宽度分别为1.873eV与4.549eV,静态介电常数为ε1(0)=1.9335,具有很宽的透光范围、很低的反射系数.

英文摘要：

The optical properties and electronic structure of CaF2 has been investigated by means of plane wave pseudo-potential method with generalized gradient approximation.The results show the width of two valence band is 1.873eV and 4.549eV respectively,the static state dielectric constant is ε1(0)= 1.9335,CaF2 has very broad transparent range and very low reflectivity.