Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study

doi:10.1016/j.mtphys.2018.06.002

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	Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study
	Gong, J.J.2,3; Li, C.F.2; Zhang, Y.2; Li, Y.Q.2; Zheng, S.H.2; Yang, K.L.2; Huang, R.S.2; Lin, L.2; Yan, Z.B.2; Liu, J.-M.1,2
刊名	Materials Today Physics
	2018-08-01
卷号	6 页码:9-21
关键词	Barium titanate Domain walls Electric conductivity Electronic structure Ferroelectric materials Ferroelectricity Charged defects Electrical conductivity Electrical transport Electrostatic modeling Ferroelectric domains First principles method First-principles study N-type conductivity
ISSN号	2542-5293
DOI	10.1016/j.mtphys.2018.06.002
英文摘要	Ferroelectric domain walls have been promised for some potential applications due to their unique properties. In particular, the electrical conductivity of charged domain walls (DWs) allows a new dimension to ferroelectric functionalities. In this work, we construct two representative types of charged DWs, i.e. head-to-head (HH) wall and tail-to-tail (TT) wall, and employ the first-principles method to study the electronic structure of these charged walls in BaTiO3 and the interactions between them and oxygen vacancies. It is revealed that the HH walls show the n-type conductivity, but the TT walls show the p-type conductivity. While embedded oxygen vacancies attract the TT wall and repel the HH wall, the interaction between the walls and oxygen vacancies depends on the vacancy occupation. This interaction enhances the conductivity of HH walls and reduces the conductivity of TT walls, and in particular a TT wall in binding with oxygen vacancies will drive the transition of p-type wall conductivity into n-type wall conductivity. The interaction of these walls with oxygen vacancies is discussed using the electrostatic model. This work represents a comprehensive understanding of electrical transport of charged DWs in ferroelectrics and possible roadmaps for manipulation. © 2018 Elsevier Ltd
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	Elsevier Ltd
WOS记录号	WOS:000458766400002
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150633]
专题	兰州理工大学
作者单位	1.Institute for Advanced Materials, South China Normal University, Guangzhou; 510006, China 2.Laboratory of Solid State Microstructure, Innovation Center of Advanced Microstructures, Nanjing University, Nanjing; 210093, China; 3.Department of Applied Physics, Lanzhou University of Technology, Lanzhou; 730050, China;
推荐引用方式 GB/T 7714	Gong, J.J.,Li, C.F.,Zhang, Y.,et al. Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study[J]. Materials Today Physics,2018,6:9-21.
APA	Gong, J.J..,Li, C.F..,Zhang, Y..,Li, Y.Q..,Zheng, S.H..,...&Liu, J.-M..(2018).Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study.Materials Today Physics,6,9-21.
MLA	Gong, J.J.,et al."Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study".Materials Today Physics 6(2018):9-21.