引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1357次   下载 843 本文二维码信息
码上扫一扫!
分享到: 微信 更多
First Principle Studies on Fine Structure for Bax Sr1-x TiO3
Xue Weidong,Li Yanrong,Yang Chun
Author NameAffiliationE-mail
Xue Weidong College of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054; Department of Chemistry, Sichuan Normal University, Chengdu 610066 xiesh@swufe.edu.cn 
Li Yanrong College of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054  
Yang Chun College of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054  
Abstract:
In order to study the changing process of Barium strontium titanate (BaxSr1-xTiO3, 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 Ba0.8Sr0.2TiO3 behaved as ferroelectric when the off center displacement of Ti was up to 8 pm along \[001\] direction.
Key words:  Barium strontium titanate, Fine structure, Ferroelectric
FundProject:
Bax Sr1-x TiO3 精细结构的第一性原理研究
薛卫东*,李言荣,杨春
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8 pm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
DOI:10.1088/1674-0068/18/2/179-182
分类号: