Fe在BaTiO_3(001)表面的吸附状态和成键结构  

The adhesion and bonding configuration of Fe growth on BaTiO_3( 001) surface

作　　者：邓蕾[1] 汪雪[1,2] 陈东[1] 朱银莲[1] 马秀良[1] 

机构地区：[1]中国科学院金属研究所沈阳材料科学国家(联合)实验室,辽宁沈阳110016 [2]中国科学院上海应用物理研究所钍基熔盐核能系统,上海201800

出　　处：《电子显微学报》2014年第5期387-391,共5页Journal of Chinese Electron Microscopy Society

基　　金：国家重点基础研究发展规划(973)项目(No.2009CB623705);国家自然科学基金资助项目(No.51171190;No.51231007)

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。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.

关 键 词：Fe/BaTiO3界面 高分辨电子显微镜 第一原理 

分 类 号：O647.3[理学—物理化学]