| Strain-induced insulator–metal transition in ferroelectric BaTiO_3(001) surface:First-principles study |
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| 引用本文： | 杨林,王长安,刘聪,秦明辉,陆旭兵,高兴森,曾敏,刘俊明.Strain-induced insulator–metal transition in ferroelectric BaTiO_3(001) surface:First-principles study[J].中国物理 B,2016,25(7):77302-077302. |
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| 作者姓名： | 杨林 王长安 刘聪 秦明辉 陆旭兵 高兴森 曾敏 刘俊明 |
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| 作者单位： | 1.Institute for Advanced Materials and Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, South China Normal University, Guangzhou 510006, China;2.National Laboratory of Solid State Microstructures and Collaborative Innovation Center for Advanced Microstructures, Nanjing University, Nanjing 210093, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 1574091, 51272078, and 51431006), the Natural Science Foundation of Guangdong Province of China (Grant No. 2015A030313375), the Science and Technology Planning Project of Guangdong Province of China (Grant No. 2015B090927006), and the Program for International Innovation Cooperation Platform of Guangzhou City, China (Grant No. 2014J4500016). |
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| 摘 要： | The electronic properties of TiO_2-terminated BaTiO_3(001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator–metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO_3(001) surface.
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| 收稿时间： | 2015-10-28 |
Strain-induced insulator-metal transition in ferroelectric BaTiO3 (001) surface: First-principles study |
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| Institution: | 1.Institute for Advanced Materials and Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, South China Normal University, Guangzhou 510006, China;2.National Laboratory of Solid State Microstructures and Collaborative Innovation Center for Advanced Microstructures, Nanjing University, Nanjing 210093, China |
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| Abstract: | The electronic properties of TiO2-terminated BaTiO3 (001) surface subjected to biaxial strain have been studied using first-principles calculations based on density functional theory. The Ti ions are always inward shifted either at compressive or tension strains, while the inward shift of the Ba ions occurs only for high compressive strain, implying an enhanced electric dipole moment in the case of high compressive strain. In particular, an insulator-metal transition is predicted at a compressive biaxial strain of 0.0475. These changes present a very interesting possibility for engineering the electronic properties of ferroelectric BaTiO3 (001) surface. |
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| Keywords: | first-principles ferroelectricity insulator-metal transition strain-induced effect |
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