中文摘要：

基于高分辨电子显微镜实验研究,采用第一原理方法系统研究了Fe在BaTiO3（001）不同类型截止表面的吸附状态,解析Fe/BaTiO3界面的原子结构和界面成键性质.研究指出,Fe在BaTiO3（001）表面的吸附强弱与界面Fe-O键有关,Fe在TiO2截止面更能稳定的外延生长;然而,Fe-O在BaO截止面比在TiO2截止面的成键作用更强.

英文摘要：

First-principe clculation has been perforemed on the growth and adsorption modes of a Fe film grown on BaTiO3 （001） different terminations on the basis of transmission electron microscopic observation. The interface atomic structure and bonding configurations at the interface were calculated. The interface Fe-O bond was found to affect the adsorption ability, and the results indicated that the TiO2-terminated surface was more favorable for epitaxial growth of Fe film. The Fe-O bond was stronger on the BaO- terminated surface than on the TiO2 termination.