Atomic Simulation for Lattice Structure of La/SrMnO3 Superlattice

Abstract:

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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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Periodical:

Edited by:

Enhou Han, Guanghong Lu and Xiaolin Shu

Pages:

49-57

DOI:

10.4028/www.scientific.net/MSF.689.49

Citation:

F. L. Tang et al., "Atomic Simulation for Lattice Structure of La/SrMnO3 Superlattice", Materials Science Forum, Vol. 689, pp. 49-57, 2011

Online since:

June 2011

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$35.00

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