| 几种钙钛矿型晶体极化性能的从头算分子动力学研究 |
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| 引用本文： | 肖正泉,缪强,罗豪甦. 几种钙钛矿型晶体极化性能的从头算分子动力学研究[J]. 化学学报, 2006, 64(12): 1209-1212 |
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| 作者姓名： | 肖正泉 缪强 罗豪甦 |
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| 作者单位： | 南京大学化学化工学院,南京,210093;炮兵学院南京分院,南京,211132;南京大学化学化工学院,南京,210093;中国科学院上海硅酸盐研究所,上海,201800 |
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| 基金项目： | 致谢 感谢南京大学高性能计算中心提供SGl3800,Dawning的机时. |
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| 摘 要： | 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.
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| 关 键 词： | 极化 压电性能 从头算分子动力学 铁电材料 |
| 收稿时间： | 2005-12-13 |
| 修稿时间： | 2005-12-132006-02-23 |
Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals |
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| XIAO,Zheng-Quan,MIAO,Qiang,LUO,Hao-Su. Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals[J]. Acta Chimica Sinica, 2006, 64(12): 1209-1212 |
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| Authors: | XIAO Zheng-Quan MIAO Qiang LUO Hao-Su |
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| Affiliation: | ( Department of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093)( Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201800)( Artillery Academy Nanjing Branch, Nanjing 211132) |
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| Abstract: | 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: . |
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| Keywords: | polarization piezoelectricity ab initio molecular dynamics ferroelectric material |
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