Theoretical Study on Electric Structure and Ferroelectric Property of PbTiO3 Nanocrystals

Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (7): 1185.

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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. 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

Abstract

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

CLC Number:

O614
O641

TrendMD:

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]. Chem. J. Chinese Universities, 2001, 22(7): 1185.

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Theoretical Study on Electric Structure and Ferroelectric Property of PbTiO₃ Nanocrystals

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