Thermal properties of (LaMnO3)m/(SrMnO3)n superlattice

Classical atomistic simulations based on the lattice dynamics theory and Born core–shell model were performed to systematically study the crystal structure and thermal properties of (LaMnO3)m/(SrMnO3)n superlattice. We calculate thermal properties such as the coefficient of thermal expansion, phonon density of states, specific heat and Debye temperature at different temperatures and for different Sr-doping concentrations. It is found that the lattice constants b and c of superlattice increase, but a reduces as the temperature increases. Both the specific heat of constant volume and the coefficient of thermal expansion of (LaMnO3)m/(SrMnO3)n superlattice reduce with the increasing of Sr-doping concentrations. Debye temperature of (LaMnO3)m/(SrMnO3)n superlattice increases from about 630 to 800 K when Sr-doping concentration increases from 0 to 34. Some simulation results correspond with experimental data, and we anticipate that our results will be helpful to select the base on which LaMnO3/SrMnO3 materials are prepared.