| 金红石型二氧化钒的电子结构及光电性质的计算 |
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| 引用本文： | 宋婷婷,何捷,孟庆凯,孙鹏,张雷,林理彬.金红石型二氧化钒的电子结构及光电性质的计算[J].计算物理,2008,25(3):365-372. |
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| 作者姓名： | 宋婷婷 何捷 孟庆凯 孙鹏 张雷 林理彬 |
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| 作者单位： | 四川大学物理系 辐射物理及技术教育部重点实验室, 四川 成都 610064 |
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| 摘 要： | 采用原子簇嵌入模式的电荷自洽离散变分法(SCC-DV-Xα-ECM),对金红石型二氧化钒(VO2)的电子结构、介电常数、吸收系数、折射率、电导率等光电性质进行计算.得到O的2p能态与V的3d能态杂化形成一个宽带,费米能级在此带内上部.在费米能级下的能级上都占据有电子,此带中有大量电子都可参与导电,因此金红石型VO2呈现金属性质.介电常数虚部随入射光频率的变化,反映了在0.8 eV能量附近,电子激发以带内跃迁为主,在5~7 eV能量范围,电子激发以带间跃迁为主.折射率和消光系数与已报道的实验结果符合得比较好.并将所得结果与CASTEP软件计算结果对比及分析讨论.
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| 关 键 词： | VO2 SCC-DV-Xα-ECM 电子结构 光电性质 |
| 文章编号： | 1001-246X(2008)03-0365-08 |
| 收稿时间： | 2007-01-26 |
| 修稿时间： | 2007年1月26日 |
Electronic Structure and Photoelectric Properties of Rutile VO2 |
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| SONG Tingting,HE Jie,MENG Qingkai,SUN Peng,ZHANG Lei,LIN Libin.Electronic Structure and Photoelectric Properties of Rutile VO2[J].Chinese Journal of Computational Physics,2008,25(3):365-372. |
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| Authors: | SONG Tingting HE Jie MENG Qingkai SUN Peng ZHANG Lei LIN Libin |
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| Institution: | Key Laboratory for Radiation Physics and Technology of Ministry of Education, Department of Physics, Sichuan University, Chengdu 610064, China |
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| Abstract: | Electronic structure and photoelectrical properties of VO2, such as dielectric constant, absorption constant, refractive index, and conductance are studied with SCC-DV-Xα-ECM method. A broad band, in the upper part of which Fermi energy level is located, is formed by combination of 2p energy band of O and 3d energy band of V. VO2 exhibits metal characteristics. The peak around 0.8 eV is dominated by electronic intraband transition and the peak between 5~7 eV is mainly dominated by electronic band-to-band transition. The refractive index and extinction coefficients calculated consist with experimental results. |
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| Keywords: | V02 SCC-DV-Xα-ECM electronic structure photoelectric properties |
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