中国物理B ›› 2002, Vol. 11 ›› Issue (7): 714-719.doi: 10.1088/1009-1963/11/7/313

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics

王渊旭, 钟维烈, 王春雷, 张沛霖, 苏绚涛   

  1. Department of Physics, Shandong University, Jinan 250100, China
  • 收稿日期:2001-05-30 修回日期:2002-03-08 出版日期:2005-06-12 发布日期:2005-06-12
  • 基金资助:
    Project supported by the State Key Program for Basic Research of China (Grant No 1998061408).

First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics

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)   

  1. Department of Physics, Shandong University, Jinan 250100, China
  • Received:2001-05-30 Revised:2002-03-08 Online:2005-06-12 Published:2005-06-12
  • Supported by:
    Project supported by the State Key Program for Basic Research of China (Grant No 1998061408).

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摘要： 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.

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.

Key words: ferroelectrics, electronic band structure, phase transition

中图分类号: 

  • 77.80.Bh
71.15.-m (Methods of electronic structure calculations)