Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial shortperiod CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm technique to optimize the arrangement of individual CaTiO3, SrTiO3 and BaTiO3 layers in a superlattice, predicting structures with the highest possible polarization and a low in-plane lattice constant mismatch with the substrate. This modelling procedure can be applied to a wide ran…
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