Abstract In order to understand well the different ferroelectric behaviour of quantum paraelectrics and ferroelectrics and the origin of the ferroelectricity of the solid solution KTa0.5Nb0.5O3(KTN), we calculated the electronic structure of CaTiO3, BaTiO3 and KTN by first principles calculation. From total energy analysis, it is shown that, with increasing cell volume, the crystals (CaTiO3, SrTiO3) will have a ferroelectric instability. For BaTiO3, the ferroelectricity will disappear as the cell volume is decreased. From the density of states analysis, it is shown that the hybridization between B d and O p is very important for the ferroelectric stability of ABO3 perovskite ferroelectrics. This is consistent with the analysis of band structure.
Received: 30 May 2001
Revised: 08 March 2002
Accepted manuscript online:
Fund: Project supported by the State Key Program for Basic Research of China (Grant No 1998061408).
Cite this article:
Wang Yuan-Xu (王渊旭), Zhong Wei-Lie (钟维烈), Wang Chun-Lei (王春雷), Zhang Pei-Lin (张沛霖), Su Xuan-Tao (苏绚涛) First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics 2002 Chinese Physics 11 714
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