| Na掺杂CuInSe2电子结构的第一性原理研究 |
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| 引用本文： | 李宗宝.Na掺杂CuInSe2电子结构的第一性原理研究[J].铜仁学院学报,2009,11(4):77-80. |
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| 作者姓名： | 李宗宝 |
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| 作者单位： | 铜仁学院,物理系,贵州,铜仁,554300 |
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| 摘 要： | 采用基于密度泛函理论（DFT）的第一性原理全电子势线性缀加平面波方法（FPLAPW），对金属Na掺杂CuInSe2晶体的几何结构进行了优化，从理论上给出了Na掺杂CuInSe2晶体结构参数并对掺杂前后总态密度及分态密度进行了对比分析，讨论了Na掺杂对CuInSe2晶体性能的影响。
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| 关 键 词： | 密度泛函理论 第一性原理 Na掺杂CuInSe2 |
First-principles Calculation of CuInSe2 Electronic Structure by Doping with Na |
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| LI Zong-bao.First-principles Calculation of CuInSe2 Electronic Structure by Doping with Na[J].Journal of Tongren University,2009,11(4):77-80. |
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| Authors: | LI Zong-bao |
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| Institution: | LI Zong-bao ( Department of Physics, Tongren University, Tongren, Guizhou 554300, China ) |
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| Abstract: | The electronic structures of pure and N a-doped tetragonal ehalcopyriteCuInSe 2 were calculated using full-potential linearized augmented plane wave method（ FPLAPW ） based on the DFT. Cell parameters of both dopedand undoped were calculated theoretically. And the structure change, partial and total density of state of doped CuInSe 2 crystals were calculated and analyzed in detail. |
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| Keywords: | Density functional theory First-principle Na -doped CuInSe 2 |
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