钙钛矿BaBO_3(B=Ti,Fe,Co,Ni)密度泛函理论研究  

A First-principle Study on Perovskite-type Structure BaBO_3(B=Ti,Fe,Co,Ni)

作　　者：郭庆龙[1] 任广斌[1] 王志林[1] 候宪春[1] 

机构地区：[1]佳木斯大学理学院,黑龙江佳木斯154007

出　　处：《佳木斯大学学报（自然科学版）》2012年第5期743-745,748,共4页Journal of Jiamusi University：Natural Science Edition

基　　金：黑龙江省研究生创新科研资金项目YJSCX2009-108HLJ;佳木斯大学科学技术研究项目L2011-020

摘　　要：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.In the dissertation,the structures and electronic structures of BaBO3 were calculated and studied using the full potential augmented plane wave and local orbital method within density functional theory.To research micro-mechanism,electronic structures of pure BaBO3 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 coexistence.So,it can be inferred that the BaCoO3 and BaNiO3 might be a potential multiferroics.

关 键 词：密度泛函理论 钙钛矿结构 多铁材料 

分 类 号：TN03[电子电信—物理电子学]