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