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对锐钛矿相TiO2的第一原理计算

曹红红 黄海波 陈强

曹红红, 黄海波, 陈强等 . 对锐钛矿相TiO2的第一原理计算[J]. 北京航空航天大学学报, 2005, 31(02): 251-254.
引用本文: 曹红红, 黄海波, 陈强等 . 对锐钛矿相TiO2的第一原理计算[J]. 北京航空航天大学学报, 2005, 31(02): 251-254.
Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)
Citation: Cao Honghong, Huang Haibo, Chen Qianget al. Ab initio calculations of anatase TiO2[J]. Journal of Beijing University of Aeronautics and Astronautics, 2005, 31(02): 251-254. (in Chinese)

对锐钛矿相TiO2的第一原理计算

基金项目: 国家自然科学基金资助项目(50201002)
详细信息
    作者简介:

    曹红红(1980-),女,河北宁晋人,博士生, buaachh@sohu.com.

  • 中图分类号: O 469

Ab initio calculations of anatase TiO2

  • 摘要: 用TiO2作为阳极的光电化学电池的工作以来,对TiO2的光催化机理的研究已发展成为一个热门研究领域.从第一原理计算的角度,用基于密度泛函理论的全电势线性缀加平面波法,对锐钛矿相TiO2的晶格结构和电子结构作了比较系统的计算.通过使总能量和原子受力达到最低,得到晶格的优化结构,结果与实验符合得很好.由晶格优化结构得到电子结构,包括能带结构、X射线吸收谱等.其中能带结构间接跃迁能隙为2.12 eV,价带的较高态宽度与X射线衍射谱(XPS)实验值完全一致.

     

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出版历程
  • 收稿日期:  2004-06-20
  • 网络出版日期:  2005-02-28

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