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金红石型二氧化钒的电子结构及光电性质的计算
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
作者姓名:宋婷婷  何捷  孟庆凯  孙鹏  张雷  林理彬
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
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.

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:2007-01-26

Electronic Structure and Photoelectric Properties of Rutile VO2
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
Authors:SONG Tingting  HE Jie  MENG Qingkai  SUN Peng  ZHANG Lei  LIN Libin
Affiliation:Key Laboratory for Radiation Physics and Technology of Ministry of Education, Department of Physics, Sichuan University, Chengdu 610064, China
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.
Keywords:V02  SCC-DV-Xα-ECM  electronic structure  photoelectric properties  
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