| CdGeAs2晶体的结构、弹性和电子性能的模拟计算和分析 |
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| 引用本文： | 朱崇强,杨春晖,马天慧,夏士兴,雷作涛. CdGeAs2晶体的结构、弹性和电子性能的模拟计算和分析[J]. 硅酸盐学报, 2011, 39(2): 349-354 |
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| 作者姓名： | 朱崇强 杨春晖 马天慧 夏士兴 雷作涛 |
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| 作者单位： | 哈尔滨工业大学化工学院,哈尔滨,150001 |
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| 摘 要： | 利用基于密度泛函理论的平面波赝势法对CdGeAs2晶体的结构,弹性和电子性能进行了研究.CdCeAs2晶体具有6个独立的弹性常数,利用计算的弹性性能可以判断晶体具有机械稳定性、延性和弹性各向异性等力学特点.通过总的和部分态密度分析了不同能带的贡献成分.计算的结构参数及弹性常数与实验值基本吻合.CdGeAs2晶体具有直接...
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| 关 键 词： | 砷化锗镉晶体 密度泛函理论 弹性性能 电子性能 |
Simulative Calculation and Analysis of Structural, Elastic and Electronic Properties of CdGeAs2 |
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| ZHU Chongqing,YANG Chunhui,MA Tianhui,XIA Shixing,LEI Zuotao. Simulative Calculation and Analysis of Structural, Elastic and Electronic Properties of CdGeAs2[J]. Journal of The Chinese Ceramic Society, 2011, 39(2): 349-354 |
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| Authors: | ZHU Chongqing YANG Chunhui MA Tianhui XIA Shixing LEI Zuotao |
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| Affiliation: | ZHU Chongqiang,YANG Chunhui,MA Tianhui,XIA Shixing,LEI Zuotao(School of Chemical Engineering and Technology,Harbin Institute of Technology,Harbin 150001,China) |
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| Abstract: | The structural,elastic and electronic properties of CdGeAs2 have been investigated using the plane wave pseudopotential method based on density functional theory.The structure of CdGeAs2 can be characterized by six independent elastic constants,and the mechanical stability,ductility and strong elastic anisotropy of CdGeAs2 were confirmed by the calculated elastic properties.The contribution of the different bands was analyzed from total and partial densities of states.The calculated structural parameters an... |
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| Keywords: | cadmium germanium arsenide crystal density functional theory elastic properties electronic properties |
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