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.
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.
出处
《宜宾学院学报》
2010年第12期62-64,共3页
Journal of Yibin University
基金
宜宾学院重点科研项目(2010Z05)
关键词
密度泛函理论
态密度
光学性质
density functional theory
density of states
optical property
