| 高压下XeF2结构稳定性及电子结构性质的理论研究 |
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| 引用本文： | 王海燕,杨炳方,王彪,师瑞丽.高压下XeF2结构稳定性及电子结构性质的理论研究[J].四川大学学报(自然科学版),2017,54(4):781-784. |
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| 作者姓名： | 王海燕 杨炳方 王彪 师瑞丽 |
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| 作者单位： | 河南理工大学材料科学与工程学院,河南理工大学材料科学与工程学院,上海出入境检验检疫局工业品与原材料检测技术中心,河南理工大学材料科学与工程学院 |
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| 基金项目： | 国家自然科学基金,其它 |
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| 摘 要： | 采用平面波赝势密度泛函理论方法研究了惰性气体化合物XeF2在0~80GPa压力范围内的结构性质,计算值与实验值相符合.根据我们计算得到的不同压力XeF_2的弹性常数,结合力学稳定性判据,证实XeF_2的I4/mmm结构在80GPa压力范围内是稳定的.计算了不同压力下XeF_2的带隙,发现带隙随着压力的增大而减小.当压力大于10GPa时,XeF_2的带隙随压力的增大近似呈线性减小趋势.表明随着压力的增大XeF_2晶体由绝缘体向半导体转变,且金属性越来越强.
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| 关 键 词： | 结构性质 高压 第一性原理 能带结构 |
| 收稿时间： | 2017/5/10 0:00:00 |
| 修稿时间： | 2017/5/26 0:00:00 |
Theoretical research on structural stability and electronic structure of XeF2 under high pressure |
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| WANG Hai-Yan,YANG Bing-Fang,WANG Biao and SHI Rui-Li.Theoretical research on structural stability and electronic structure of XeF2 under high pressure[J].Journal of Sichuan University (Natural Science Edition),2017,54(4):781-784. |
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| Authors: | WANG Hai-Yan YANG Bing-Fang WANG Biao and SHI Rui-Li |
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| Institution: | School of Materials Science and Engineering, Henan Polytechnic University,School of Materials Science and Engineering, Henan Polytechnic University,Technical Center for Industrial Product and Raw Material Inspection and Testing of SHCIQ,Technical Center for Industrial Product and Raw Material Inspection and Testing of SHCIQ |
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| Abstract: | The structural properties of XeF2 in the pressure range from 0 to 80 GPa are studied by plane-wave pseudopotential density functional theory method. The calculated values are in agreement with the experimental data. Based on the calculated elastic constants of XeF2 under different pressures, the I4/mmm structure of XeF2 is confirmed to be stable in the pressure range from 0 to 80 GPa. The band gap of XeF2 at different pressure is calculated and the band gap is found to decrease with the increase of pressure. When the pressure is greater than 10 GPa the band gap of XeF2 increases linearly with the increase of pressure, which indicates that XeF2 transforms from the insulator to semiconductor and has more and more strong metallic with the increase of pressure. |
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| Keywords: | Structural properties High pressure First principle Band structure |
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