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First-principle Calculations of V/Fe Doped Anatase TiO2
作者姓名:CAO  Hong-hong  CHEN  Qiang  WANG  Tian-min
作者单位:School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100083, China
基金项目:National Natural Science Foundation of China (50541036)
摘    要:The electronic structures of the titanium dioxide(TiO2) doped with V and Fe were analyzed by using first-principle calculations based on the density functional theory(DFT) with the full potential linearized augmented plane wave method (FP-LAPW). The fully optimized structure and the relaxation introduced by impurity were obtained by minimizing the total energy and atomic forces. The unit cell of the V-doped anatase TiO2 is smaller than that of the non-doped one, but for the Fe-doped one, the case is just the opposite. It is found that the apical Ti-O and impurity-O bond lengths of the V/Fe-doped anatase TiO2 are greater than those of the non-doped structure, but smaller for the equatorial bond length. Through the band structures and the density of states, the V-doped TiO2 is shown to be a kind of half-metal, while the Fe-doped TiO2 a kind of metal. The magnetic moments of the V/Fe-doped system are mainly generated by the dopants. The results may be helpful for us to understand the experimental outcome of this system.

关 键 词:V/Fe掺杂  锐钛矿型二氧化钛  铁磁材料  第一性原理计算  电子结构
收稿时间:2006-08-10
修稿时间:2006-11-19

First-principle Calculations of V/Fe Doped Anatase TiO2
CAO Hong-hong CHEN Qiang WANG Tian-min.First-principle Calculations of V/Fe Doped Anatase TiO2[J].Chinese Journal of Aeronautics,2006,19(B12):162-166.
Abstract:
Keywords:first-principle  FP-LAPW  DMS  anatase  electronic properties
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