| O掺杂MgF2电子结构和光学性质的第一性原理研究 |
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| 引用本文： | 李宗宝,况娅,姚凯伦. O掺杂MgF2电子结构和光学性质的第一性原理研究[J]. 分子科学学报, 2011, 27(4): 272-276 |
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| 作者姓名： | 李宗宝 况娅 姚凯伦 |
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| 作者单位： | 1. 铜仁学院物理与电子科学系,贵州铜仁,554300
2. 华中科技大学物理学院,湖北武汉,430074 |
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| 基金项目： | 贵州省教育厅自然科学基金资助项目(黔教科2008097和2009091) |
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| 摘 要： | 基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了O原子不同比例(12.5％,8.33％和6.25％)掺杂MgF2晶体的几何结构、电子结构和光学性质.通过对比发现,由于O原子的掺入,体系的禁带宽度减小,材料呈现半金属性.计算也表明,O掺杂对静态介电常数和光吸收系数有重要调制作用,同时也给出了体系性质变化的...
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| 关 键 词： | 密度泛函理论(DFT) 第一性原理 O掺杂MgF2 能带 态密度 |
Electronic structures and optical properties of MgF_2 doped by O:first-principle calculations |
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| LI Zhong-bao,ZHU Ya,YAO Kai-lun. Electronic structures and optical properties of MgF_2 doped by O:first-principle calculations[J]. Journal of Molecular Science, 2011, 27(4): 272-276 |
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| Authors: | LI Zhong-bao ZHU Ya YAO Kai-lun |
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| Affiliation: | 2 ( 1.Department of Physics and Electnmic Science,Tongren University,Tongren 554300, China; 2.Department of Physics,Huazhong University of Science and Technology,Wu han 430074,China) |
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| Abstract: | On the basis of density functional theory,the geometries,electrical structures and optical propertiesof O doped MgF2 system with different percent(12.5%,8.33%,and 6.25%) are studied by first-principlesultra-soft pseudopotential plane-wave approach.The band gap decreases with F replaced by O,and a half-me-tallicity is also observed.Also,the calculations show that the dielectric function and the absorption coefficientcan be remarkably modulated by O-doping and the mechanisms of the transition between doped an... |
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| Keywords: | density functional theory(DFT) first-principles O: MgF2 band structure density of state(DOS) |
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