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.
Received: 19 July 2006
Revised: 20 November 2006
Accepted manuscript online:
Fund: Project supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).
Cite this article:
Zhang Chao(张超), Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), and Yang Kun(杨鲲) Structural and electronic properties of Fe-doped BaTiO3 and SrTiO3 2007 Chinese Physics 16 1422
Reduction of impurity confinement time by combined heating of LHW and ECRH in EAST Zong Xu(许棕), Zhen-Wei Wu(吴振伟), Ling Zhang(张凌), Yue-Heng Huang(黄跃恒), Wei Gao(高伟), Yun-Xin Cheng(程云鑫), Xiao-Dong Lin(林晓东), Xiang Gao(高翔), Ying-Jie Chen(陈颖杰), Lei Li(黎嫘), Yin-Xian Jie(揭银先), Qing Zang(臧庆), Hai-Qing Liu(刘海庆), and EAST team. Chin. Phys. B, 2021, 30(7): 075205.
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