Fe掺杂BaTiO_3的第一性原理研究  

First-principles study on doped property of Fe-doped BaTiO_3

作　　者：郭庆龙[1] 秦湘阁[2] 任广斌[1] 

机构地区：[1]佳木斯大学理学院,黑龙江佳木斯154007 [2]佳木斯大学材料科学与工程学院,黑龙江佳木斯154007

出　　处：《功能材料》2012年第B08期149-151,共3页Journal of Functional Materials

基　　金：黑龙江省教育厅科学技术研究资助项目(11541350);黑龙江省研究生创新科研资金资助项目(YJSCX2009-108HLJ)

摘　　要：基于密度泛函理论的全势缀加平面波+局域轨道方法,对Fe掺杂BaTiO3的电子结构进行了计算,研究了Fe掺杂BaTiO3的铁磁性。在BaTiO3陶瓷材料中掺杂适量铁元素,不仅可以改善材料的介电性质,又能赋予材料复合性质,可使材料产生新的功能特性—铁磁性。为研究其微观机制,计算了纯BaTiO3的电子结构,超胞体系BaTi0.5Fe0.5O3的电子结构,计算结果表明由于Fe的掺杂使材料具有了磁性,从Fe和O的态密度图比较能够看出Fe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。The structures and electronic structures of Fe-doped BaTiO3 were calculated and studied using the full potential augmented plane wave and local orbital method within density functional theory. We gave attention to ferromagnetism on Fe-doped BaTiO3. Fe doping in BaTiO3 ceramic material can not only increase the dielectric property but also produce new performance of ferromagnetism. To research microcosmic principium, electronic structures of pure BaTiO3 had been investigated. Next electronic structures of supercell of BaTi0.5Fe0.5O3 had been calculated. Result reveal that,with doping Fe the material be provided with magnetism. Compared DOS of Fe with DOS of O,the hybridizations of Fe-3d and O-2p was occur. This indicate that covalent boncl and elec- trovalent bond are coexistence. Electronic structures indicate pure BaTiO3 ceramic material is well insulator be- fore doped,but it occurred metallic after doped.

关 键 词：密度泛函理论 多铁材料 掺杂 钙钛矿结构 

分 类 号：TM27[一般工业技术—材料科学与工程] O469[电气工程—电工理论与新技术]