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The phase transition behaviour of PbTiO3 and BaTiO3 under (111) epitaxialstrain is investigated using density-functional theory calculations. Fromtensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoesphase transitions from C2 through two Cm phases and then to R3m. The totalpolarisation is found to be almost independent of strain. For the same range ofstrains BaTiO3 undergoes phase transitions from a single Cm phase, through R3mand then to R-3m. In this case the application of compressive strain inhibitsand then completely suppresses the polarisation on transition to the non-polarR-3m phase.

Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3