中国物理B ›› 2007, Vol. 16 ›› Issue (5): 1422-1428.doi: 10.1088/1009-1963/16/5/042

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Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

张超, 王春雷, 李吉超, 杨鲲   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\\ Shandong University, Jinan {\rm 250100, China
  • 收稿日期:2006-07-19 修回日期:2006-11-20 出版日期:2007-05-20 发布日期:2007-05-20
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).

Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3

Zhang Chao(张超)†, Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), and Yang Kun(杨鲲)   

  1. School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China
  • Received:2006-07-19 Revised:2006-11-20 Online:2007-05-20 Published:2007-05-20
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).

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摘要： 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 6.8eV and 6.5eV 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 \Gamma--R point to \Gamma--X point.

关键词: the first-principles, impurity, BaTiO_3, SrTiO_3

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 6.8eV and 6.5eV 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 $\varGamma-R$ point to $\varGamma-X$ point.

Key words: the first-principles, impurity, BaTiO3, SrTiO3

中图分类号:  (Inorganic compounds)

  • 61.66.Fn
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids)