| CrSi2能带结构和光学性质的第一性原理研究 |
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| 引用本文： | 周士芸,谢泉,闫万珺,陈茜.CrSi2能带结构和光学性质的第一性原理研究[J].功能材料,2007,38(A01):379-383. |
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| 作者姓名： | 周士芸 谢泉 闫万珺 陈茜 |
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| 作者单位： | [1]贵州大学电子科学与信息技术学院,贵州贵阳550025 [2]贵州安顺学院物理系,贵州安顺561000 |
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| 基金项目： | 基金项目：国家自然科学基金资助项目（60566001）;教育部博士点专项科研基金资助项目（20050657003）;教育部留学回国科研基金资助项目（教外司（2005）383）;贵州省科技厅国际合作资助项目（黔科合G（2005）400102）;贵州省教育厅重点基金资助项目（05JJ002）;贵州省留学人员科技基金资助项目（黔人项目（2004）03） |
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| 摘 要： | 采用基于第一性原理的密度泛函理论（DFT）赝势平面波方法，对CrSi2的能带结构、态密度和光学性质进行了理论计算，能带结构计算表明CrSi2属于一种间接带隙半导体，禁带宽度为0．353eV,其能态密度主要由Cr的3d层电子和Si的3p层电子的能态密度决定；计算了CrSi2的介电函数、反射率、折射率及吸收系数等。经比较，计算结果与已有的实验数据符合较好。
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| 关 键 词： | CrSi2 电子结构 光学性质 第一性原理 |
| 文章编号： | 1001-9731（2007）增刊-0379-05 |
| 修稿时间： | 2007-04-28 |
First-principles study on the electronic structure and optical properties of CrSi2 |
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| ZHU Shi-yun, XIE Quan, YAN Wan-jun, CHEN Xi.First-principles study on the electronic structure and optical properties of CrSi2[J].Journal of Functional Materials,2007,38(A01):379-383. |
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| Authors: | ZHU Shi-yun XIE Quan YAN Wan-jun CHEN Xi |
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| Affiliation: | 1.College of Electronic Science and Information Techaology, Guizhou Univercity, Guiyaing 550025, China; 2.Physics Department, Anshun College, Anshun 561000, China |
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| Abstract: | By using the first principle methods based on plane-wave pseudo-potential theory, geometric parameters, electronic structure and optical properties of CrSi2 were studied. The calculation of band structure show that CrSi2 is an indirect semiconductor and the band gap is 0.35eV. Density of state is mainly composed of Cr 3d and Si 3p. The calculation of dielectric functions show that the anisotropy of the optical properties of CrSi2 is not large. Moremove, the reflectivity, absorption coefficient and refractive index were calculated from the obtained dielectric functions. The calculated results of optical properties are in argreement with the experiments. |
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| Keywords: | CrSi2 electronic structure optical propertiesz first-principles |
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