Atomic simulation for lattice structure of La/SrMnO3 superlattice

doi:10.4028/www.scientific.net/MSF.689.49

CORC > 兰州理工大学 > 兰州理工大学

	Atomic simulation for lattice structure of La/SrMnO3 superlattice
	Tang, F. L.1,2,3; Wan, F. C.1,3; Dai, X. Q.1,2; Lu, W. J.1,3
	2011
关键词	superlattice Jahn-Teller distortion lattice structure manganites
卷号	689
DOI	10.4028/www.scientific.net/MSF.689.49
页码	49-+
英文摘要	We studied in detail the lattice transition and local lattice structure (including Jahn-Teller distortion) in LaMnO3/SrMnO3 surperlattices by classical atomistic simulation. For a certain doping density, it is found that the superlattices with short modulation period have small lattice energies and larger differences among lattice parameters a, b/root 2 and c. The average La-Mn (Mn3+-O) distance is larger than the average Sr-Mn (Mn4+-O) distance for all doping densities and superlattice configurations at certain doping density. The standard deviation of Mn-O bond lengths and Jahn-Teller distortion of MnO6 octahedra have been calculated. Both the standard deviation and Jahn-Teller distortion of Mn3+O6 octahedra in the superlattices are much smaller than those of Mn3+O6 octahedra in LaMnO3, while Mn4+O6 octahedra in the superlattices have the smallest lattice distortion, but larger than those in SrMnO3.
会议录	MATERIALS MODELING, SIMULATION, AND CHARACTERIZATION
会议录出版者	TRANS TECH PUBLICATIONS LTD
会议录出版地	KREUZSTRASSE 10, 8635 DURNTEN-ZURICH, SWITZERLAND
语种	英语
资助项目	National Natural Science Foundation of China[10964003] ; Natural Science Foundation of Gansu Province[096RJZA102] ; Specialized Research Fund for the Doctoral Program of Higher Education[20096201120002] ; China Postdoctoral Science Foundation[20100470886]
WOS研究方向	Materials Science
WOS记录号	WOS:000302643800009
内容类型	会议论文
源URL	[http://119.78.100.223/handle/2XXMBERH/37393]
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, Dept Mat Sci & Engn, Lanzhou PT-730050, Peoples R China 2.Lanzhou Univ Technol, Minist Educ, Key Lab Non Ferrous Metal Alloys, Lanzhou PT-730050, Peoples R China 3.Lanzhou Univ Technol, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China
推荐引用方式 GB/T 7714	Tang, F. L.,Wan, F. C.,Dai, X. Q.,et al. Atomic simulation for lattice structure of La/SrMnO3 superlattice[C]. 见:.