| First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics |
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| 作者姓名： | 王渊旭 钟维烈 王春雷 张沛霖 苏绚涛 |
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| 作者单位： | Department of Physics, Shandong University, Jinan 250100, China;Department of Physics, Shandong University, Jinan 250100, China;Department of Physics, Shandong University, Jinan 250100, China;Department of Physics, Shandong University, Jinan 250100, China;Department of Physics, Shandong University, Jinan 250100, China |
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| 基金项目： | 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.
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| 关 键 词： | 铁电体 钙钛矿ABO3 相变 |
| 收稿时间： | 2001-05-30 |
| 修稿时间： | 3/8/2002 12:00:00 AM |
First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics |
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| Wang Yuan-Xu,Zhong Wei-Lie,Wang Chun-Lei,Zhang Pei-Lin and Su Xuan-Tao.First principles study on the ferroelectricity of the perovskite ABO3 ferroelectrics[J].Chinese Physics B,2002,11(7):714-719. |
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| Authors: | Wang Yuan-Xu Zhong Wei-Lie Wang Chun-Lei Zhang Pei-Lin and Su Xuan-Tao |
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| Institution: | Department of Physics, Shandong University, Jinan 250100, China |
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| 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. |
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| Keywords: | ferroelectrics electronic band structure phase transition |
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