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

doi:10.1016/j.mtphys.2018.06.002

	Interactions of charged domain walls and oxygen vacancies in BaTiO3: a first-principles study
	Gong, J. J.1,2; Li, C. F.1; Zhang, Y.1; Li, Y. Q.1; Zheng, S. H.1; Yang, K. L.1; Huang, R. S.1; Lin, L.1; Yan, Z. B.1; Liu, J-M 1,3
	2018-08-01
发表期刊	Materials Today Physics
ISSN	2542-5293
卷号	6 页码:9-21
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
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
DOI	10.1016/j.mtphys.2018.06.002
收录类别	EI ; SCIE
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:000458766400002
出版者	Elsevier Ltd
EI入藏号	20210809942589
EI主题词	Oxygen vacancies
EI分类号	701.1 Electricity: Basic Concepts and Phenomena ; 708.1 Dielectric Materials ; 804.2 Inorganic Compounds ; 933.1 Crystalline Solids
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/150633
专题	兰州理工大学
通讯作者	Gong, J. J.
作者单位	1.Nanjing Univ, Lab Solid State Microstruct, Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China; 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou 730050, Gansu, Peoples R China; 3.South China Normal Univ, Inst Adv Mat, Guangzhou 510006, Guangdong, Peoples R China
第一作者单位	理学院
通讯作者单位	理学院
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.