| Bax Sr1-x TiO3 精细结构的第一性原理研究 |
| |
| 引用本文： | 薛卫东,李言荣,杨春.Bax Sr1-x TiO3 精细结构的第一性原理研究[J].化学物理学报,2005,18(2):179-182. |
| |
| 作者姓名： | 薛卫东 李言荣 杨春 |
| |
| 作者单位： | 电子科技大学微电子与固体电子学院，电子科技大学微电子与固体电子学院，电子科技大学微电子与固体电子学院 成都610054，四川师范大学化学系，成都610066，成都610054，成都610054 |
| |
| 基金项目： | ProjectsupportedbytheSichuanProvincialKeyResearchProgram (2003A083)andSichuanProvincialAppliedBasicResearch(03JY029 052 1) |
| |
| 摘 要： | 为了研究钛酸锶(SrTiO3,ST)中随Ba的掺入,其晶体从顺电相到铁电相的变化过程及四方相钛酸锶钡(BaxSr1-xTiO3,BST)的铁电性.在广义梯度近似下,利用超软赝势平面波方法计算了不同Ba/Sr摩尔比BST的总能量,确定了BST的精细结构.结果表明,在钛酸锶晶体中,随着Ba的掺入,晶胞体积膨胀, c/a比值增大,有利于晶体结构中正负离子的分离和自发极化的产生.在四方相Ba0. 8Sr0. 2TiO3 中, Ti离子沿001]方向发生了8pm的偏心位移,从而表现出四方相BST的铁电性.
|
| 关 键 词： | 钛酸锶钡 精细结构 铁电性 |
| 收稿时间： | 2004/2/15 0:00:00 |
First Principle Studies on Fine Structure for Bax Sr1-x TiO3 |
| |
| Xue Weidong,Li Yanrong and Yang Chun.First Principle Studies on Fine Structure for Bax Sr1-x TiO3[J].Chinese Journal of Chemical Physics,2005,18(2):179-182. |
| |
| Authors: | Xue Weidong Li Yanrong and Yang Chun |
| |
| Institution: | Xue Weidong~ a,b**,Li Yanrong~a,Yang Chun~a |
| |
| Abstract: | In order to study the changing process of Barium strontium titanate (Ba_ x Sr_ 1- x TiO_3, BST) from cubic phase to the tetragonal phase with Ba doping and the ferroelectric characteristic of BST, the total energy of BST with different mole ratio of Ba/Sr when Ba doped was calculated and the fine structure determined, based on general gradient approximation, by means of ultrasoft pseudopotentials plane wave method. It is demonstrated that in BST, the cell volume expands and the value of c to a increases when Ba doped, which cartributed to the separation of positive and negative ions and self-polarization. The tetragonal Ba_ 0.8 Sr_0.2 TiO_3 behaved as ferroelectric when the off-center displacement of Ti was up to 8 pm along\ direction . |
| |
| Keywords: | Barium strontium titanate Fine structure Ferroelectric |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
