| PbTiO3纳米晶电子结构及铁电性理论研究 |
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| 引用本文： | 于海涛,傅宏刚,池玉娟,闵新民,张新.PbTiO3纳米晶电子结构及铁电性理论研究[J].高等学校化学学报,2001,22(7):1185-1188. |
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| 作者姓名： | 于海涛 傅宏刚 池玉娟 闵新民 张新 |
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| 作者单位： | 1. 黑龙江大学化学化工学院, 哈尔滨 150080;
2. 武汉工业大学材料复合新技术国家重点实验室, 武汉 430070 |
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| 基金项目： | 黑龙江省自然科学基金，黑龙江大学校科研和教改项目，e00-16,b00-06，，， |
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| 摘 要： | 采用密度泛函方法,以镶嵌势能的团簇模型对PbTiO3纳米晶电子结构进行了量子化学计算研究,得到簇模型中键长、键级及净电荷之间的变化规律.布居分析和态密度计算结果表明,O原子的2p轨道、Ti原子的3d轨道、Pb原子的6s轨道和6p轨道之间的相互作用是四方相PbTiO3纳米晶体出现铁电性的重要原因,并计算得到不同晶粒PbTiO3纳米晶的偶极矩和自发极化强度.
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| 关 键 词： | 密度泛函理论 PbTiO3纳米晶 自发极化 电子结构 |
| 文章编号： | 0251-0790(2001)07-1185-04 |
| 收稿时间： | 2000-05-25 |
Theoretical Study on Electric Structure and Ferroelectric Property of PbTiO3 Nanocrystals |
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| YU Hai-Tao,FU Hong-Gang,CHI Yu-Juan,MIN Xin-Min,ZHANG Xin.Theoretical Study on Electric Structure and Ferroelectric Property of PbTiO3 Nanocrystals[J].Chemical Research In Chinese Universities,2001,22(7):1185-1188. |
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| Authors: | YU Hai-Tao FU Hong-Gang CHI Yu-Juan MIN Xin-Min ZHANG Xin |
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| Institution: | 1. College of Chemistryand Chemical Engineering, Heilongjiang University, Harbin 150080, China;
2. National Key Laboratoryof Advanced Technology for Materials Synthesisand Processing, Wuhan University of Technology, Wuhan 430070, China |
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| Abstract: | Quantum chemistry calculations of PbTiO 3 nanocrystals were carried out by means of the cluster model via DFT DVM calculating program on which the regularity among the bond lengths, bond orders, and valance charges are drawn. The analyses of the population and the density of state (DOS) show that the interaction among 3 d of Ti, 2 p of O, and 6 s and 6 p of Pb atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which results in the appearance of ferroelectric phase, the dipole moment and the intensity of the spontaneous polarization were calculated as well. |
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| Keywords: | DFT PbTiO 3 Nanocrystals Spontaneous polarization Electronic Structure |
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