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| 高压下CaF2晶体的弹性常量与德拜温度 | |
| 引用本文： | 张淑华,柳福提,程晓洪.高压下CaF2晶体的弹性常量与德拜温度[J].宜宾学院学报,2011(6):53-55. |
| 作者姓名： | 张淑华 柳福提 程晓洪 |
| 作者单位： | 1. 宜宾学院实验与教学资源管理中心,四川宜宾,644000 2. 宜宾学院计算物理四川省高校重点实验室,四川宜宾,644000 3. 宜宾学院物理与电子工程学院,四川宜宾,644000 |
| 摘 要： | 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. |
| 关 键 词： | 密度泛函理论 弹性常量 德拜温度 氟化钙 |
The Elastic Constants and Debye Temperature of CaF_2 under High Pressure |
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| Authors: | ZHANG Shu-huaa LIU Fu-tib c CHENG Xiao-hongc |
| Institution: | ZHANG Shu-huaa,LIU Fu-tib,c,CHENG Xiao-hongc(a.Centre for Experimental and Teaching Resource Management,b.Computational Physics Key Laboratory of Sichuan Province,c.Physics and Electronic Engineering Academy,Yinbin University,Yinbin 644000,China) |
| Abstract: | 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. |
| Keywords: | density functional theory elastic constants debye temperature calcium-fluoride |
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