Ferroelectricity of nanocrystalline BaTiO_3 ceramics by first principle calculation  

作　　者：DENG XiangYun ZHANG HaiTao LI Ting LI DeJun LI JianBao WANG XiaoHui LI LongTu 

机构地区：[1]Key Laboratory of Ministry of Education for Application Technology of Chemical Materials in Hainan Superior Resources, Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources, Materials and Chemical Engineering Institute, Hainan University, Haikou 570228, China [2]College of Physics and Electronic Information, Tianjin Normal University, Tianjin 300387, China [3]Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

出　　处：《Chinese Science Bulletin》2010年第20期2182-2185,共4页

基　　金：supported by the National Basic Research Program of China(2002CB613301);the National Natural Science Foundation of China(50872094);Hainan University Research Fund

摘　　要：The vibrational modes of BaTiO3 in different crystalline phases have been investigated by means of density functional theory pseudo potential method.The evidence of tetragonal to orthorhombic and orthorhombic to rhombohedral phase transitions present for 8 nm BaTiO3 ceramics further demonstrates that the similar successive transitions in 8 nm BaTiO3 ceramics from rhombohedral to orthorhombic,tetragonal and cubic transitions are as those in coarse BaTiO3 ceramics.The vibrational modes of BaTiO3 in different crystalline phases have been investigated by means of density functional theory pseudo potential method. The evidence of tetragonal to orthorhombic and orthorhombic to rhombohedral phase transitions present for 8 nm BaTiO3 ceramics further demonstrates that the similar successive transitions in 8 nm BaTiO3 ceramics from rhombohedral to orthorhombic, tetragonal and cubic transitions are as those in coarse BaTiO3 ceramics.

关 键 词：钛酸钡陶瓷 纳米钛酸钡 第一性原理计算 铁电性 密度泛函理论 振动模式 赝势法 相转变 

分 类 号：O481[理学—固体物理]