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Chin. Phys. B, 2016, Vol. 25(7): 077302    DOI: 10.1088/1674-1056/25/7/077302

Strain-induced insulator-metal transition in ferroelectric BaTiO3 (001) surface: First-principles study

Lin Yang(杨林)1, Chang-An Wang(王长安)1, Cong Liu(刘聪)1, Ming-Hui Qin(秦明辉)1, Xu-Bing Lu(陆旭兵)1, Xing-Sen Gao(高兴森)1, Min Zeng(曾敏)1, Jun-Ming Liu(刘俊明)1,2
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
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.
Keywords:  first-principles      ferroelectricity      insulator-metal transition      strain-induced effect  
Received:  28 October 2015      Revised:  26 March 2016      Published:  05 July 2016
PACS:  73.20.-r (Electron states at surfaces and interfaces)  
  73.20.At (Surface states, band structure, electron density of states)  
  77.55.fe (BaTiO3-based films)  
  72.20.-i (Conductivity phenomena in semiconductors and insulators)  
Fund: 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).
Corresponding Authors:  Min Zeng     E-mail:

Cite this article: 

Lin Yang(杨林), Chang-An Wang(王长安), Cong Liu(刘聪), Ming-Hui Qin(秦明辉), Xu-Bing Lu(陆旭兵), Xing-Sen Gao(高兴森), Min Zeng(曾敏), Jun-Ming Liu(刘俊明) Strain-induced insulator-metal transition in ferroelectric BaTiO3 (001) surface: First-principles study 2016 Chin. Phys. B 25 077302

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