钙钛矿 BaBO3( B =Ti,Fe,Co,Ni)密度泛函理论研究

摘要

In the dissertation, the structures and electronic structures of BaBO 3 were calculated and stud-ied using the full potential augmented plane wave and local orbital method within density functional theory .To research micro-mechanism, electronic structures of pure BaBO 3 were investigated.Results revealed that, the material be provided with magnetism.Compared DOS of Magnetic Elements with DOS of O, the hybridizations of magnetic elements-3d and O-2p occurred.This indicates that covalent bond and electrovalent bond are coex-istence.So, it can be inferred that the BaCoO3 and BaNiO3 might be a potential multiferroics.%　　采用基于密度泛函理论的全势缀加平面波+局域轨道方法,对BaBO3(B=Ti,Fe,Co, Ni)的结构和电子结构进行了计算研究,讨论了BaBO3的铁磁性。首先计算了BaBO3的电子结构,从磁性元素和O的态密度图比较能够看出磁性元素的3d电子和O的2p电子存在轨道杂化现象,表明共价键、离子键共存。因此预测BaCoO3和BaNiO3应该是一种潜在的多铁材料。