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

• Published in: Chinese physics B Vol. 25; no. 7
• Main Authors: Yang, Lin, Wang, Chang-An, Liu, Cong, Qin, Ming-Hui, Lu, Xu-Bing, Gao, Xing-Sen, Zeng, Min, Liu, Jun-Ming
• Format: Journal Article
• Language: English
• Published: IOP Publishing 01.06.2016
• Subjects: ferroelectricity; first-principles; insulator-metal transition; strain-induced effect
• ISSN: 1674-1056
• DOI: 10.1088/1674-1056/25/7/077302

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.