中文摘要：

利用第一性原理超软赝势平面波的方法,对CaF2晶体结构进行了几何优化,得到其晶格参数为0.548 0 nm。在优化结构的基础上计算了零温零压下的弹性常数,得到C11=154.4 GPa、C12=38.2 GPa、C44=29.9 GPa及体弹性模量B0=76.9 Gpa。根据德拜模型近似,由弹性常量计算德拜温度为489.6K,在高温下,热容接近杜隆-珀蒂极限。

英文摘要：

Through the first-principles plane-wave ultrsoft pseudopotential method of density functional theory,elasticand thermodynamic properties of CaF2 were studied based on the optimized structure.The result of calculations obtainedwas：lattice parameter was 0.548 0 nm;bulk modulus is C11=154.4 GPa,C12=38.2 GPa,C44=29.9 GPa,bulk modulus B0 was 76.9 GPa,and the Debye temperature was 489.6 K according to the Debye mode approximation and the e-lastic constants.The heat capacity was close to the Dulong-Peti limit at the high temperature.