摘要
利用基于密度泛函(DFT)第一性原理,计算了SrS的压致结构转变和压力对能带结构和态密度的影响.计算结果显示:在18.2GPa压力点,SrS从NaCl(B1)结构转变为CsCl(B2)结构,晶胞体积减少10.8%;B1和B2结构均为间接带隙,带隙随着压力的增加而减小;随着结构的转变,带隙发生不连续的变化.同时,我们分析了压力对SrS两种结构的能带结构和态密度的影响.
Using the first-principles calculations,this paper makes a calculation of the structural transformation of SrS under high pressure and the impact of pressure on band structure and density of states.The result is that the sequence of the pressure-induced phase transition is the NaCl-type(B1) structure to the CsCl-type(B2) structure,which occurs at 18.2GPa with a volume reduction of 10.8%,and the band gaps are all indirect for B1 and B2 phases.Meanwhile,the pressure effects on the band structures and density ...
出处
《白城师范学院学报》
2009年第3期29-31,43,共4页
Journal of Baicheng Normal University
基金
河北科技师范学院博士启动基金(项目编号:2008YB001 )
白城师范学院重点科研课题(项目编号:200803)资助
关键词
高压
能带结构
第一性原理计算
high pressure
energy band structure
density of state
first-principles calculations
