中国物理B ›› 2007, Vol. 16 ›› Issue (5): 1422-1428.doi: 10.1088/1009-1963/16/5/042
张超, 王春雷, 李吉超, 杨鲲
Zhang Chao(张超)†, Wang Chun-Lei(王春雷), Li Ji-Chao(李吉超), and Yang Kun(杨鲲)
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.
中图分类号: (Inorganic compounds)