| 利用第一性原理研究Ti2O3电子结构和光学性质 |
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| 引用本文： | 袁峰,张海峰,卢士香. 利用第一性原理研究Ti2O3电子结构和光学性质[J]. 吉首大学学报(自然科学版), 2016, 37(4): 45-48. DOI: 10.3969/j.cnki.jdxb.2016.04.010 |
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| 作者姓名： | 袁峰 张海峰 卢士香 |
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| 作者单位： | (1.晋中学院机械学院,山西 晋中 030619;2.山西农业大学文理学院,山西 太谷 030801;3.北京理工大学化学学院,北京 100081) |
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| 基金项目： | 国家自然科学基金面上项目(21271027);晋中学院引进博士科研启动金 |
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| 摘 要： | 利用密度泛函理论的第一性原理计算方法,研究本征Ti2O3的几何结构、电子结构和光学性质,并与相关文献报道作比较.结果表明，Ti2O3晶体中Ti原子和O原子间成共价键，其价带和导带均主要由Ti的3d轨道贡献，Ti2O3光谱的吸收峰位与介电函数虚部的介电峰位在低能区是一致的,揭示了光辐射使Ti2O3晶体中电子跃迁的微观机理.
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| 关 键 词： | Ti2O3 密度泛函理论 电子结构 光学性质 |
First-Principle Study of the Electronic and Optical Properties of Ti_2O_3 |
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| YUAN Feng;ZHANG Haifeng;LU Shixiang. First-Principle Study of the Electronic and Optical Properties of Ti_2O_3[J]. Journal of Jishou University(Natural Science Edition), 2016, 37(4): 45-48. DOI: 10.3969/j.cnki.jdxb.2016.04.010 |
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| Authors: | YUAN Feng ZHANG Haifeng LU Shixiang |
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| Affiliation: | (1.School of Mechanical Engineering,Jinzhong University,Jinzhong 030619,Shanxi China;2.College of Arts and Sciences,Shanxi Agricultural University,Taigu 030801,Shanxi China;3.School of Chemistry,Beijing Institute of Technology,Beijing 100081,China） |
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| Abstract: | This work investigates structural,electronic,and optical properties ofTi2O3 using the first-principle density functional theory calculations. The results reveals that the Ti and O atoms form covalent bonds，that the valence band and conduction band ofTi2O3 are both predominantly composed of Ti-3d states，and the peaks of the optical absorption spectra ofTi2O3 and the imaginary part of the dielectric function are corresponding in the lower energy region. These results reveal the microscopic mechanisms of the electron transitions ofTi2O3. caused by optical radiation. |
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| Keywords: | 2O3')" >Ti2O3, density functional theory, electronic properties, optical properties |
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