| 高压下SrS结构转变的第一性原理计算 |
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| 引用本文： | 张启周,杨晓翠,张立新,李宝文,朱秀云,王晓明.高压下SrS结构转变的第一性原理计算[J].白城师范学院学报,2009(3). |
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| 作者姓名： | 张启周 杨晓翠 张立新 李宝文 朱秀云 王晓明 |
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| 作者单位： | 河北科技师范学院数理系;白城师范学院物理系; |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | 高压 能带结构 第一性原理计算 |
First-principles Calculations of Structural Transformation of SrS under High Pressure |
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| ZHANG Qi-zhou,YANG Xiao-cui,ZHANG Li-xin,LI Bao-wen,ZHU Xiu-yun,WANG Xiao-ming.First-principles Calculations of Structural Transformation of SrS under High Pressure[J].Journal of Baicheng Normal College,2009(3). |
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| Authors: | ZHANG Qi-zhou YANG Xiao-cui ZHANG Li-xin LI Bao-wen ZHU Xiu-yun WANG Xiao-ming |
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| Institution: | Dept.of Maths and Physics;Hebei Normal University of Science and Technology;Qinhuangdao 066004;China;Dept.of Physics;Baicheng Normal College;Baicheng 137000;China |
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| Abstract: | 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 ... |
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| Keywords: | high pressure energy band structure density of state first-principles calculations |
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