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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (12): 1209-1212.    下一篇

研究论文

几种钙钛矿型晶体极化性能的从头算分子动力学研究

肖正泉1,3，缪强*,1，罗豪甦2   

  1. (1南京大学化学化工学院 南京 210093)
    (2中国科学院上海硅酸盐研究所 上海 201800)
    (3炮兵学院南京分院 南京 211132)
  • 投稿日期:2005-12-13 修回日期:2006-02-23 发布日期:2006-06-28
  • 通讯作者: 缪强

Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals

XIAO Zheng-Quan1,3, MIAO Qiang*,1, LUO Hao-Su2   

  1. (1 Department of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093)
    (2 Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800)
    (3 Artillery Academy Nanjing Branch, Nanjing 211132)
  • Received:2005-12-13 Revised:2006-02-23 Published:2006-06-28
  • Contact: MIAO Qiang

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被引次数

7 | 2

对具有钙钛矿结构的钛酸钡(BT)、钛酸铅(PT)、锆酸铅(PZ)、三种钛/锆比例的锆钛酸铅(PZT)和镁铌酸铅(PMN)的部分构型建立了复晶胞模型, 并运用从头算分子动力学方法CPMD对其极化性能进行了模拟. 计算结果表明自发极化强度与B格点原子类型和其偏离所处氧笼中心距离有关; d33/χe最大值: 25%/75% (Ti/Zr)的PZT的出现在(111)方向, 其它晶体均出现在(001)方向; PZ, PZT, PMN的d33/χe值较高; g33×χe最大值出现在(001)或(110)方向; PT和PZT的 g33×χe值较大.

关键词: 极化, 压电性能, 从头算分子动力学, 铁电材料

Perovskite distortion models of supercell (2×2×2) were set up for BaTiO3, PbTiO3, PbZrO3, and three selected alloys of PbZrO3-PbTiO3, and (2×2×3) for PbMg1/3Nb2/3O3. Ab initio molecular dynamics simulations were performed for understanding their polarization and piezoelectricity. Spontaneous polarization P* of alloys was determined by the atom B and its distortion away from the center of oxygen cage: .

Key words: polarization, piezoelectricity, ab initio molecular dynamics, ferroelectric material