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

Chemical Research in Chinese Universities ›› 1999, Vol. 15 ›› Issue (4): 343-349.

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

FU Hong-gang^1,2, YU Hai-tao², ZHANG Zhi-qian¹, MIN Xin-min³, LU GUOming², CHI Yu-juan²

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

Abstract

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

FU Hong-gang, YU Hai-tao, ZHANG Zhi-qian, MIN Xin-min, LU GUOming, CHI Yu-juan . Theoretical Study of La-, Ca-modified and Pure PbTiO₃ Nanocrystals[J]. Chemical Research in Chinese Universities, 1999, 15(4): 343-349.

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

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