高压下CaF_2晶体的弹性常量与德拜温度

The Elastic Constants and Debye Temperature of CaF_2 under High Pressure

利用第一性原理超软赝势平面波的方法,对氟化钙晶体在0～300GPa范围内进行了几何优化,计算了弹性常量、体弹性模量和德拜温度.发现随着压强的增大,晶格参数减小,原胞体积减小,体弹性模量增大,德拜温度先升高后降低.

The elastic constants,bulk modulus and Debye temperature of CaF2 were computed under the pressure ranging from 0 to 300 GPa based on the optimized structure by the first-principle,plane-wave,ultra-soft,pseudo-potential method of density functional theory.The results show that,with the increasing of the pressure,the lattice parameter decreases,the primitive volume reduces,the bulk modulus increases,the Debye temperature rises first,and then decreases.