摘要
利用基于密度泛函理论的赝势平面波方法和线性响应理论,研究了CaB6的物态方程、电子能带结构、电子态密度和声子色散曲线随压强的变化关系.结果表明CaB6在25 GPa发生CaB6半导体到金属的转变.通过对声子谱随压强变化关系的分析发现,CaB6的立方结构到40 GPa仍然是动力学稳定的.
The equation of state, electronic structure, density of states and phonon dispersion of CaB6 under high pressures are studied using the density functional theory within the pseudopotential plane wave method and linear response theory. The results show that CaB6 changes from semiconductor to metal under 25GPa. The cubic crystal structure of CaB6 is found to be still dynamic stable by analyzing the relation of phonon spectrum with the pressure change.
出处
《哈尔滨师范大学自然科学学报》
CAS
2013年第1期69-71,共3页
Natural Science Journal of Harbin Normal University
关键词
第一性原理
电子能带
声子色散
电荷密度
First - Principle
Electronic structure
Phonon dispersion
Charge density
