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

doi:10.1088/1674-1056/25/7/077302

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
Accepted manuscript online:

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: zengmin@scnu.edu.cn

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

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