| 含氧空位的CaMoO_4晶体电子结构和光学性质的研究 |
| |
| 引用本文： | 周秀文,李德俊.含氧空位的CaMoO_4晶体电子结构和光学性质的研究[J].淮阴师范学院学报(自然科学版),2007,6(4):293-296,303. |
| |
| 作者姓名： | 周秀文 李德俊 |
| |
| 作者单位： | 吉首大学,物理科学与信息工程学院,湖南,吉首,416000 |
| |
| 基金项目： | 湖南省教育厅科学研究基金资助项目(05B014) |
| |
| 摘 要： | 用CASTEP软件包对含氧空位的CaMoO4(CMO)晶体进行了结构优化,计算了含氧空位的CaMoO4(CMO)晶体和完整CMO晶体偏振光的电子结构、介电函数和吸收光谱.计算表明,CMO晶体光学性质表现出各向异性,且其对称性与晶格结构几何对称性一致.计算得到的吸收光谱表明,完整的CMO晶体在可见光和近紫外线范围内不出现吸收带,而含氧空位的CMO晶体的吸收光谱却在1.84 eV(673 nm)处出现一个峰.CMO晶体中680 nm的吸收带的出现与CMO晶体中氧空位的存在相关.
|
| 关 键 词： | CaMoO4晶体 电子结构 光学特性 氧空位 |
| 文章编号： | 1671-6876（2007）04-0293-04 |
| 收稿时间： | 2007-08-10 |
| 修稿时间： | 2007-08-10 |
Study on the Electronic Structrues and Optical Properties of the CaMoO4 Crystal with Oxygen Vacancy Defect |
| |
| ZHOU Xiu-wen,LI De-jun.Study on the Electronic Structrues and Optical Properties of the CaMoO4 Crystal with Oxygen Vacancy Defect[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2007,6(4):293-296,303. |
| |
| Authors: | ZHOU Xiu-wen LI De-jun |
| |
| Abstract: | The electronic structures,dielectric functions and absorption spectra for the CaMoO4(CMO) crystal with and without oxygen vacancy VO2 have been calculated using the CASTEP code with the lattice structure optimized.The calculated results indicate that the optical properties of the CMO crystal show anisotropy,and the optical symmetry of the CMO crystal coincides with its lattice structure geometry.The calculated absorption spectra indicate that the absorption spectra of the stoichiometric CMO crystal does not display absorption band in the visible and near-ultraviolet range.However,the absorption spectra of the CMO crystal containing VO2 a exhibits one peak at about 1.84eV(673nm) in this range.It predicates that the 680nm absorption band is related to the existence of VO2 in the CMO crystal. |
| |
| Keywords: | CaMoO4 crystal electronic structure optical properties oxygen vacancy |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
