摘要
利用固体与分子经验电子理论(EET)方法,研究得到了钙钛矿型单相多铁材料BiFeO3"赝立方"顺电相和斜方铁电相价键电子结构,分析了价键电子结构变化对铁电性的影响.结果表明,EET理论不但给出了与第一性原理较为一致的计算结果,而且给出了原子间共价键更为细致的描述.
By using the empirical electron theory of solids and molecules（EET）,the valence-bond electronic structures of pseudo-cubic phase and actual rhombohedral phase of BiFeO3 were presented.The effect of valence-bond electronic structures on the ferroelectricity of BiFeO3 was analyzed.The results show that EET research not only is well agreed with the first-principle theoretical calculations but also gives the description of covalent bonds between atoms in more details.
出处
《信阳师范学院学报（自然科学版）》
CAS
北大核心
2013年第1期42-44,共3页
Journal of Xinyang Normal University(Natural Science Edition)
基金
中国石油大学(华东)人才引进基金项目(Y0918019)
关键词
经验电子理论
价键电子结构
BIFEO3
empirical electron theory
valence-bond electronic structure
BiFeO3
