摘要
根据密度泛函理论,采用平面波赝势和广义梯度方法,对硫化钙晶体在0～200GPa压强范围内的电子结构与光学性质进行了第一性原理计算.得到零温零压下的原胞晶格常数a=4.029,带隙为2.390eV;随着压强的增加,能带展宽、带隙逐渐减小到零,吸收光谱与反射光谱的峰值向高能量方向移动,即出现蓝移现象;150GPa为硫化钙晶体从半导体变为导体的临界压强.
Based on density functional theory,Electronic structure and optical properties of CaS were calculated systematically by using the first-principles method.The parameters of primitive cell is a=4.029,energy gap is 2.390eV under 0Gpa;Along with the increase of the pressure,energy band broaden more,the band gap decreases to zero,the peaks of absorption spectral and reflection spectral move to high energy,namely appear blue shift phenomenon;when the pressure increase to 150GPa Calcium Sulfide become to conductors from semiconductor.
出处
《宜宾学院学报》
2012年第12期50-52,共3页
Journal of Yibin University
基金
宜宾学院青年基金项目(2010Q45)
关键词
密度泛函理论
电子结构
光学性质
硫化钙
density functional theory
electronic structure
optical properties
calcium sulfide
