Atomic simulation for lattice structure of La/SrMnO3 superlattice
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/√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.
superlattice Jahn-Teller distortion lattice structure manganites
F. L. Tang F. C. Wan X. Q. Dai W. J. Lu
State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials,Lanzhou University of Technology, State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials,Lanzhou University of Technology, Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education,Lanzhou Universit State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology
国际会议
11th IUMRS International Conference in Asia(第十一届国际材联亚洲材料大会 IUMRS-ICA 2010)
青岛
英文
49-57
2010-09-25（万方平台首次上网日期，不代表论文的发表时间）