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Calculation of Electronic Structure of Anatase TiO2 Doped with Transition Metal V,Cr,Fe and Cu Atoms by the Linearized Augmented Plane Wave Method |
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| Authors: | LIAO Bin QIN Li-Zhao WU Xian-Ying HOU Xing-Gang CHENG Ken LIU An-Dong |
| Affiliation: | 1. Key Laboratory of Ministry of Education of China for Radiation Beam Technology and Material Modification,Institute of Low Energy Nuclear Physics,Beijing Radiation Center,Beijing Normal University,Beijing 100875,China 2. Institute of Physics and Electronic Science,Tianjin Normal University,Tianjing 300387,China 3. Department of Material Science and Engineering,Beijing Normal University,Beijing 100875,China |
| Abstract: | The electronic density of states and band structures of doped and un-doped anatase TiO2 were studied by the Linearized Augmented Plane Wave method based on the density functional theory. The calculation shows that the band structures of TiO2 crystals doped with transition metal atoms become narrower. Interesting, an excursion towards high energy level with increasing atomic number in the same element period could be observed after doping with transition metal atoms. |
| Keywords: | linearized augmented plane wave doped anatase TiO2 transition metal energy band |
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