| Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究 |
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| 引用本文： | 孔祥兰,侯芹英,苏希玉,齐延华,支晓芬.Ba0.5Sr0.5TiO3电子结构和光学性质的第一性原理研究[J].物理学报,2009,58(6):4128-4131. |
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| 作者姓名： | 孔祥兰 侯芹英 苏希玉 齐延华 支晓芬 |
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| 作者单位： | (1)曲阜师范大学图书馆，曲阜 273165; (2)曲阜师范大学物理工程学院，曲阜 273165 |
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| 基金项目： | 国家自然科学基金（批准号：10775088）和山东省理论物理重点学科资助的课题. |
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| 摘 要： | 利用第一性原理研究了Ba0.5Sr0.5TiO3的能带结构和光学性质.结果表明，导带和价带都来源于钛原子3d轨道和氧原子2p轨道的杂化.导带主要由钛原子的3d轨道贡献，价带主要由氧原子的2p轨道贡献.吸收系数为105 cm-1量级，且吸收主要集中在低能区.折射率为n（0）=2.1，结果与实验符合.
关键词：
第一性原理
能带结构
光学性质
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| 关 键 词： | 第一性原理 能带结构 光学性质 |
| 收稿时间： | 2008-08-22 |
First-principles study of the electronic structure and optical properties of Ba0.5Sr0.5TiO3 |
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| Kong Xiang-Lan,Hou Qin-Ying,Su Xi-Yu,Qi Yan-Hua and Zhi Xiao-Fen.First-principles study of the electronic structure and optical properties of Ba0.5Sr0.5TiO3[J].Acta Physica Sinica,2009,58(6):4128-4131. |
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| Authors: | Kong Xiang-Lan Hou Qin-Ying Su Xi-Yu Qi Yan-Hua and Zhi Xiao-Fen |
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| Abstract: | The band structure and the optical properties of Ba0.5Sr0.5TiO3 are studied by the first principles method. The results show that the conduction band and the valence band are derived from the hybridization between titanium 3d orbitals and oxygen 2p orbitals. In the conduction band, titanium 3d orbitals play a primary role, while in the valence band, oxygen 2p orbitals play a primary role. The absorption coefficient is as targe as 105cm-1, and the absorption is mainly localised in the low energy region. The refractive index n（0） equals 2.1. Our results are in good agreement with the experimental results. |
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| Keywords: | first principles band structure optical properties |
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