【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。更多还原

【Abstract】 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 bond and electrovalent bond are coexistence.Electronic structures indicate pure BaTiO3 ceramic material is well insulator before doped,but it occurred metallic after doped.更多还原