Abstract
The structure and dynamics of MgO (100) and SrTiO3 (100) substrate surfaces, the bulk and (001) plane of La2CUO4, and the La2CuO4(001) SrTiO3(100) interface were well simulated by the molecular dynamics (MD) method and computer graphics (CG). The simulated results agreed with experimental data about the epitaxial growth of a La2CuO4(001) plane on a SrTiO3(100) plane. It was also found that the La O layer of La2CuO4 interacting with a TiO2 layer of SrTiO3 plays an important role as a buffer layer at the La2CuO4 SrTiO3 interface.
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