Interface enhancement of ferroelectricity in CaTiO₃/BaTiO₃ superlattices

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We carry out first-principles calculations for CaTiO₃/BaTiO₃ superlattices with epitaxial strain corresponding to growth on a SrTiO₃ substrate, and consider octahedral rotations as well as ferroelectric distortions. The calculations are done as a function of electric displacement field, and both a macroscopic and a local electrostatic analysis are carried out. We find that strong octahedral rotations occur for TiO₆ octahedra sandwiched between CaO layers on both sides, but are strongly suppressed if either neighboring layer is a BaO layer. Due to the resulting enhancement of the ferroelectric instability in the BaO-neighboring octahedra, we find that overall the ferroelectric instability of the superlattice is enhanced by the interface. Thus, short-period superlattices in this system have a larger ferroelectric polarization than longer-period ones of the same average composition, contrary to the expected trend.