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2007 Volume 16 Issue 5
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Zhang Chao, Wang Chun-Lei, Li Ji-Chao, Yang Kun. 2007: Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3, Chinese Physics B, 16(5): 1422-1428.
Citation: Zhang Chao, Wang Chun-Lei, Li Ji-Chao, Yang Kun. 2007: Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3, Chinese Physics B, 16(5): 1422-1428.
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Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

  • School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China

  • Available Online: 30/05/2007
  • Fund Project: the National Basic Research Program of China(Grant 2007CB607504)%the National Natural Science Foundation of China(Grant 10474057)
  • We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8 eV and 6.5 eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrTiO3, but the gap changes from Г-R point to Г-X point.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

  • Available Online: 30/05/2007

Abstract: We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8 eV and 6.5 eV for Fe-doped BaTiO3 and SrTiO3 respectively. The distances between Fe impurity and its nearest O atoms and between Fe atom and Ba or Sr atoms are smaller than those of the corresponding undoped bulk systems. The Fe defect energy band is obtained, which mainly originates from Fe 3d electrons. The band gap is still an indirect one after Fe doping for both BaTiO3 and SrTiO3, but the gap changes from Г-R point to Г-X point.

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