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HomeMaterials Science ForumMaterials Science Forum Vol. 689Atomic Simulation for Lattice Structure of...

Atomic Simulation for Lattice Structure of La/SrMnO₃ Superlattice

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Abstract:

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.

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Materials Science Forum (Volume 689)

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49-57

DOI:

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

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Online since:

June 2011

Authors:

Fu Ling Tang, F.C. Wan, X.Q. Dai, W.J. Lu

Keywords:

Jahn-Teller Distortion, Lattice Structure, Manganite, Superlattice

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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