高等学校化学学报

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (7): 1185.

• 研究论文 • 上一篇    下一篇

PbTiO3纳米晶电子结构及铁电性理论研究

于海涛1, 傅宏刚1, 池玉娟1, 闵新民2, 张新1   

  1. 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
  • 收稿日期:2000-05-25 出版日期:2001-07-24 发布日期:2001-07-24
  • 通讯作者: 于海涛(1971年出生),男,博士研究生,讲师,从事无机功能材料和计算化学研究.
  • 基金资助:

    黑龙江省自然科学基金(批准号:e00-16;b00-06);黑龙江大学杰出青年科学基金

Theoretical Study on Electric Structure and Ferroelectric Property of PbTiO3 Nanocrystals

YU Hai-Tao1, FU Hong-Gang1, CHI Yu-Juan1, MIN Xin-Min2, ZHANG Xin1   

  1. 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
  • Received:2000-05-25 Online:2001-07-24 Published:2001-07-24

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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.

关键词: 密度泛函理论, PbTiO3纳米晶, 自发极化, 电子结构

Abstract: Quantum chemistry calculations of PbTiO3 nanocrystals were carried out by means of the cluster model via DFT-DVMcalculating 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 among3 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.

Key words: DFT, PbTiO3 Nanocrystals, Spontaneous polarization, Electronic Structure

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