| ZnS压致结构相变的第一性原理计算 |
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| 引用本文： | 杨晓翠,罗香怡,马宏源,郝爱民. ZnS压致结构相变的第一性原理计算[J]. 白城师范学院学报, 2010, 0(3): 10-13 |
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| 作者姓名： | 杨晓翠 罗香怡 马宏源 郝爱民 |
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| 作者单位： | 白城师范学院物理系;河北科技师范学院理化学院;燕山大学亚稳材料制备技术与科学国家重点实验室; |
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| 基金项目： | 白城师范学院重点科研课题(200803); 河北科技师范学院博士启动基金(2008YB001) |
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| 摘 要： | 利用第一性原理计算了闪锌矿结构(ZB)ZnS的压致结构相变.计算结果显示:在压力作用下,ZnS在15.7GPa压力下发生从闪锌矿结构到岩盐矿结构(RS)的转变;在74.4GPa压力下,发生了从岩盐矿结构到正交结构相(Orth)的转变;随着结构的转变,其能带结构和晶胞体积也发生了明显的变化,ZnS的导电性发生了从半导体到导体再到半导体的转变.
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| 关 键 词： | 第一性原理 相变 能带结构 |
First-principles Calculation of the Structure Transformation of ZnS under High Pressure |
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| YANG Xiao-cui,LUO Xiang-yi,MA Hong-yuan,HAO Ai-min. First-principles Calculation of the Structure Transformation of ZnS under High Pressure[J]. Journal of Baicheng Normal College, 2010, 0(3): 10-13 |
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| Authors: | YANG Xiao-cui LUO Xiang-yi MA Hong-yuan HAO Ai-min |
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| Affiliation: | YANG Xiao-cui,LUO Xiang-yi,MA Hong-yuan,HAO Ai-min(Department of Physics,Baicheng Normal College,Baicheng 137000,China,Department of Mathematics , Physics,Hebei Normal University of Science & Technology,State Key Laboratory for Metastable Materials Science , Technology,Yanshan University,Qinhuangdao 066004,China) |
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| Abstract: | An investigation on the structural transformation of ZnS under high pressure is conducted using first-principle calculation based on density functional theory(DFT) with the plane wave basis set.Our results demonstrate that the sequence of the pressure-induced phase transition of ZB-ZnS is from ZB-structure to the RS-structure to Orth-structure.The phase transition pressures are determined theoretically to be 15.7 and 74.4 GPa for the two phase transitions respectively.The results show that RS-ZnS is a condu... |
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| Keywords: | first-principle calculation phase transition energy band structure |
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