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Ba0.5Sr0.5TiO3有序构型的第一性原理研究
引用本文:何建平,吕文中,汪小红.Ba0.5Sr0.5TiO3有序构型的第一性原理研究[J].物理学报,2011,60(9):97102-097102.
作者姓名:何建平  吕文中  汪小红
作者单位:华中科技大学电子科学与技术系,电子信息功能材料教育部重点实验室(B类),武汉 430074
基金项目:国防基础科研重大项目(批准号:A1420080168)资助的课题.
摘    要:采用第一性原理计算了Ba0.5Sr0.5TiO3三种有序构型的晶格结构和对应的电子结构,晶格结构的详细分析结果表明BST{100}有序构型为四方相,Ti-O八面体中Ti原子和Ba-Sr平面上的O原子沿100]方向分别偏心位移0.040 Å和0.065 Å,八面体畸变导致反平行自发极化出现,构型处于反铁电态. BST{110}构型也是四方相,并且(110)和(1 关键词: 钛酸锶钡 第一性原理 有序结构 铁电性

关 键 词:钛酸锶钡  第一性原理  有序结构  铁电性
收稿时间:2010-11-17

First-principles study of ordered structures in Ba0.5Sr0.5TiO3
He Jian-Ping Lü Wen-ZhongWang Xiao-Hong.First-principles study of ordered structures in Ba0.5Sr0.5TiO3[J].Acta Physica Sinica,2011,60(9):97102-097102.
Authors:He Jian-Ping Lü Wen-ZhongWang Xiao-Hong
Institution:Department of Electronic Science and Technology, Huazhong University of Science and Technology, Key Laboratory of Functional Materials for Electronic Information (B) (Huazhong University of Science and Technology), Ministry of Education, Wuhan 430074, China;Department of Electronic Science and Technology, Huazhong University of Science and Technology, Key Laboratory of Functional Materials for Electronic Information (B) (Huazhong University of Science and Technology), Ministry of Education, Wuhan 430074, China;Department of Electronic Science and Technology, Huazhong University of Science and Technology, Key Laboratory of Functional Materials for Electronic Information (B) (Huazhong University of Science and Technology), Ministry of Education, Wuhan 430074, China
Abstract:The lattice structures and the electronic structures of different ordered structures in Ba0.5Sr0.5TiO3 are calculated by the first-principles method. The results of geometry structures and overlap populations reveal that the BST{100} ordered structure is tetragonal. The O atoms in Ti-O octahedron parallel to Ba plane and Sr plane are shifted ward Sr plane by 0.065 Å. And the Ti atom in Ti-O octahedron has a off-center displacement of 0.040 Å. The off-center displacements of O atoms and Ti atoms result in the distortion of Ti-O octahedron, and the occurrence of antiparallel spontaneous polarization. Therefore the BST{100} ordered structure is in antiferroelectric phase. The O atoms in BST{110} ordered structure also have a off-center displacement of 0.029 Å, while the Ti atom in Ti-O octahedron is still in-center. This tetragonal structure is in paraelectric phase. The BST{111} ordered structure is in cubic paraelectric phase. The calculated density of states shows that the hybridization between Ti 3d and O 2p plays a primary role in the generation of ferroelectricity. The results of the present work imply that the local order of A site can significantly influences the structural phase transition of disordered BST solid solution.
Keywords:barium strontium titanate  first-principles  ordered structures  ferroelectricity
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