| BiTiO3电子结构及光学性质的第一性原理研究 |
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| 引用本文： | 骆最芬,岑伟富,范梦慧,汤家俊,赵宇军.BiTiO3电子结构及光学性质的第一性原理研究[J].物理学报,2015,64(14):147102-147102. |
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| 作者姓名： | 骆最芬 岑伟富 范梦慧 汤家俊 赵宇军 |
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| 作者单位： | 1. 贵州民族大学理学院, 贵阳 550025;2. 华南理工大学物理系, 广州 510640;3. 贵州大学大数据与信息工程学院, 贵阳 550025 |
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| 基金项目： | 国家自然科学基金(批准号: 11174082)和贵州省科学技术基金(批准号: 黔科合J字LKM[2 013]15号)资助的课题. |
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| 摘 要： | 采用基于第一性原理的赝势平面波方法, 对BiTiO3的多种结构进行了计算. 计算结果表明, C1C1结构最为稳定, 对应晶格参数为a=b=5.606 Å, c=9.954 Å; α=β=105.1°, γ=61.2°. 进一步对C1C1结构的BiTiO3的能带结构、电子性质和光学性质进行了研究, 发现BiTiO3是间接带隙半导体, 其费米面附近的能带主要由Ti-3d和O-2p层的电子态构成. 通过介电函数、复折射率和反射率等的研究, 发现BiTiO3的光学性质为近各向同性.
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| 关 键 词： | BiTiO3 电子结构 光学性质 第一性原理 |
| 收稿时间： | 2015-01-16 |
First-principles study of electronic and optical properties of BiTiO3 |
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| Luo Zui-Fen,Cen Wei-Fu,Fan Meng-Hui,Tang Jia-Jun,Zhao Yu-Jun.First-principles study of electronic and optical properties of BiTiO3[J].Acta Physica Sinica,2015,64(14):147102-147102. |
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| Authors: | Luo Zui-Fen Cen Wei-Fu Fan Meng-Hui Tang Jia-Jun Zhao Yu-Jun |
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| Institution: | 1. Guizhou Minzu University, Polytechnic College, Guiyang 550025, China;2. Department of Physics, South China University of Technology, Guangzhou 510640, China;3. Guizhou University, College of Big Data and Information Engineering, Guiyang 550025, China |
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| Abstract: | BiTiO3 of C1 C1 structure is found to be the most stable phase according to our first-principles calculations for nine possible structures, with corresponding optimized crystal parameters of a=b=5.606 Å, c=9.954 Å; α=β=105.1°, γ=61.2°. Subsequently, we have investigated the electronic and optical properties of BiTiO3 in C1C1 structure. It is found that BiTiO3 is a semiconductor with an indirect band gap with its energy band near Fermi level being dominated by O-2p and Ti-3d levels. Additionally, the dielectric function, refractive index, and reflectivity of BiTiO3 are also calculated, and it is shown that the optical properties of BiTiO3 are nearly isotropic. |
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| Keywords: | BiTiO3 electronic structure optical property first-principles |
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