First-principles study of ordered structures in Ba0.5 Sr0.5 TiO3
He Jian-Ping, Lü Wen-Zhong, Wang Xiao-Hong
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 Ba0.5 Sr0.5 TiO3 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.
Key words ：
barium strontium titanate
first-principles
ordered structures
ferroelectricity
Received: 2010-11-17
Published: 2011-09-15
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