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高等学校化学研究 ›› 1999, Vol. 15 ›› Issue (4): 343-349.

• Articles • 上一篇    下一篇

Theoretical Study of La-, Ca-modified and Pure PbTiO3 Nanocrystals

FU Hong-gang1,2, YU Hai-tao2, ZHANG Zhi-qian1, MIN Xin-min3, LU GUOming2, CHI Yu-juan2   

  1. 1. Department of Applied Chemistry, Harbin institute of technology a, Harbin 150001, P. R. China;
    2. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, P. R. China;
    3. National Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
  • 收稿日期:1998-11-29 出版日期:1999-12-24 发布日期:2011-08-17
  • 通讯作者: FU Hong-gang

Theoretical Study of La-, Ca-modified and Pure PbTiO3 Nanocrystals

FU Hong-gang1,2, YU Hai-tao2, ZHANG Zhi-qian1, MIN Xin-min3, LU GUOming2, CHI Yu-juan2   

  1. 1. Department of Applied Chemistry, Harbin institute of technology a, Harbin 150001, P. R. China;
    2. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, P. R. China;
    3. National Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, P. R. China
  • Received:1998-11-29 Online:1999-12-24 Published:2011-08-17

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摘要： Quantum chemistry calculations of La-, Ca-modified and pure PbTiO3 nanocrystals were carried out by means of the cluster model in DFT-DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO3 nanocrystal is changed into tetragonal phase, the interaction among Ti3d, O2p, and Pb6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.

关键词: Nanocrystal, Density Function Theory, La modified PbTiO3, Ca-modified PbTiO3, Spontaneous polarization

Abstract: Quantum chemistry calculations of La-, Ca-modified and pure PbTiO3 nanocrystals were carried out by means of the cluster model in DFT-DVM calculating program on which the regularity of the charge distribution was drawn. The analysis of the density of state(DOS) showed that when the cubic phase PbTiO3 nanocrystal is changed into tetragonal phase, the interaction among Ti3d, O2p, and Pb6p atomic orbitals causes the dipole moment and spontaneous polarization on the axis of the crystal, which resulted in the appearance of ferroelectric phase. At the same time, the dipole moment and the intensity of the spontaneous polarization were calculated as well.

Key words: Nanocrystal, Density Function Theory, La modified PbTiO3, Ca-modified PbTiO3, Spontaneous polarization