Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface

doi:10.1016/j.susc.2009.02.017

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	Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface
	Tang, F. L.1; Huang, M.2; Lu, W. J.1; Yu, W. Y.1
刊名	SURFACE SCIENCE
	2009-03-15
卷号	603 期号:6 页码:949-954
关键词	Surface relaxation Jahn-Teller distortion Surface energy Manganites
ISSN号	0039-6028
DOI	10.1016/j.susc.2009.02.017
英文摘要	We studied in detail the structural relaxation and Jahn-Teller distortion in LaMnO3 (001) surface of the orthorhombic phase by means of classical atomistic simulation. It is found that MnO2-terminated surface is more energetically favorable than LaO-terminated surface by 0.34 eV. The standard deviation of Mn-O bond lengths of MnO6 octahedra and Jahn-Teller distortion oscillate in LaMnO3 (001) surface. Our simulated atomic displacements in the surface are compared with some ab initio studies. (C) 2009 Elsevier B.V. All rights reserved.
资助项目	LUT Research Development Funding[BS01200905]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000264921400020
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/35408]
专题	兰州理工大学材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
通讯作者	Tang, F. L.
作者单位	1.Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Dept Mat Sci & Engn, Lanzhou 730050, Gansu, Peoples R China 2.Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA
推荐引用方式 GB/T 7714	Tang, F. L.,Huang, M.,Lu, W. J.,et al. Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface[J]. SURFACE SCIENCE,2009,603(6):949-954.
APA	Tang, F. L.,Huang, M.,Lu, W. J.,&Yu, W. Y..(2009).Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface.SURFACE SCIENCE,603(6),949-954.
MLA	Tang, F. L.,et al."Structural relaxation and Jahn-Teller distortion of LaMnO3 (001) surface".SURFACE SCIENCE 603.6(2009):949-954.