| 伽马CuX(X=Cl,Br,I)的电子结构和光学性质的第一性原理计算 |
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| 引用本文： | 邓娇娇,刘波,顾牡,刘小林,黄世明,倪晨.伽马CuX(X=Cl,Br,I)的电子结构和光学性质的第一性原理计算[J].物理学报,2012,61(3):36105-036105. |
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| 作者姓名： | 邓娇娇 刘波 顾牡 刘小林 黄世明 倪晨 |
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| 作者单位： | 同济大学上海市特殊人工微结构材料与技术重点实验室,同济大学物理系,上海200092 |
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| 基金项目： | 国家自然科学基金(批准号: 11044011, 91022002)、上海市教委科研创新项目(批准号: 11ZZ29)和上海市自然科学基金(批准号: 11ZR1440500)资助的课题. |
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| 摘 要： | 基于第一性原理赝势平面波方法对伽马晶体CuCl, CuBr, CuI的体模量、体模量对压强的一阶偏导 数、电子结构、折射率等光学性质进行了计算.计算结果表明,广义梯度近似(GGA)下CuX(X = Cl, Br, I) 晶体的晶格常数与体模量的计算值与实验相差较小.与局域密度近似(LDA)相比, GGA更适合于 CuX(X = Cl, Br, I)晶体 的计算.这三者的价带都来源于Cu的3d态,导带部分主要来自Cu和卤素的s电子贡献,很少部分来自卤素的p电子 贡献.计算得到CuCl, CuBr, CuI的折射率分别为1.887, 2.015, 2.199,与应用Gladstone-Dale半经验关系得到 的结果符合得很好.
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| 关 键 词： | 电子结构 光学性质 第一性原理计算 CuX (X = Cl Br I) |
| 收稿时间： | 2011-05-17 |
First principles calculation of electronic structures and optical properties for γ-CuX(X = Cl, Br, I) |
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| Deng Jiao-Jiao,Liu Bo,Gu Mu,Liu Xiao-Lin,Huang Shi-Ming and Ni Chen.First principles calculation of electronic structures and optical properties for γ-CuX(X = Cl, Br, I)[J].Acta Physica Sinica,2012,61(3):36105-036105. |
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| Authors: | Deng Jiao-Jiao Liu Bo Gu Mu Liu Xiao-Lin Huang Shi-Ming and Ni Chen |
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| Institution: | Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China;Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China;Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China;Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China;Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China;Shanghai Key Laboratory of Special Artificial Microstructure Materials and Technology, Department of Physics, Tongji University, Shanghai 200092, China |
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| Abstract: | We use first-principles calculation with pseudo-potential and plane wave method to study the bulk meduli, electronic structures and optical properties of copper halides CuX (X = Cl, Br, I). A comparison of the calculation results with the available experimental results show that it is more suitable using the generalized gradient approximation to study these properties than using the local density approximation. The results show that valence bands of CuXX(X = Cl, Br, I) are dominated by the d bands of Cu. Conduction bands are mainly from s bands of Cu and halide atoms, as well as from p bands of halide atoms. The calculated refractive indices of CuX(X = Cl, Br, I) are 1.887, 2.015, and 2.199, respectively. These results are in good agreement with the those calculated from the Gladstone-Dale relationship. |
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| Keywords: | electronic structure optical properties first-principles calculation CuX(X = Cl Br I) |
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