| 基于第一性原理的BaTiO3晶体电子结构和光学性质研究 |
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| 引用本文： | 徐灵芝,刘廷禹,康玲玲,程志军. 基于第一性原理的BaTiO3晶体电子结构和光学性质研究[J]. 上海理工大学学报, 2012, 34(1): 71-75 |
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| 作者姓名： | 徐灵芝 刘廷禹 康玲玲 程志军 |
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| 作者单位： | 上海理工大学理学院,上海,200093 |
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| 基金项目： | 上海市教委优势学科资助项目 |
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| 摘 要： | 应用第一性原理模拟得到了完整的压电材料BaTiO3晶体的态密度、介电函数、吸收光谱、复折射率和复数光电导谱.计算结果表明,介电函数虚部、吸收光谱、复折射率和复数光电导谱的峰值位置存在对应关系,它们均与BaTiO3晶体的的电子结构有关.计算结果与实验结果基本相符.
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| 关 键 词： | BaTiO3晶体 电子结构 光学性质 模拟计算 |
First principle with Regard to Electronic Structures and OpticalProperties of the Perfect BaTiO3 Single Crystal |
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| XU Ling zhi,LIU Ting yu,KANG Ling ling and CHENG Zhi jun. First principle with Regard to Electronic Structures and OpticalProperties of the Perfect BaTiO3 Single Crystal[J]. Journal of University of Shanghai For Science and Technology, 2012, 34(1): 71-75 |
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| Authors: | XU Ling zhi LIU Ting yu KANG Ling ling CHENG Zhi jun |
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| Affiliation: | (College of Science,University of Shanghai for Science and Technology,Shanghai 200093,China) |
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| Abstract: | The electronic structure,dielectric function,complex reflectivity index,complex conductivity and absorption spectra of the perfect BaTiO3 crystal were calculation using CASTEP codes. The calculation results indicate that the imaginary parts of dielectric function,complex reflectivity index,complex conductivity and absorption spectra of the crystal are related to the electronic structure of the crystal.The calculation results are in good agreement with the experimental results. The results will be helpful to give an insight into the essentiality of optical properties of the material and will provide the basis to further study the properties of the crystal with defects. |
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| Keywords: | BaTiO3 single crystal electronic structure optical properties simulation calculation |
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