Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3)

Oja, Riku and Johnston, Karen and Frantti, Johannes and Nieminen, Risto M. (2008) Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO(3) and PbTiO(3). Physical Review B: Condensed Matter and Materials Physics, 78 (9). ISSN 1098-0121

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    Abstract

    The phase transition behavior of PbTiO(3) and BaTiO(3) under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of -0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO(3) undergoes phase transitions from a single Cm phase, through R3m and then to R (3) over barm. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R (3) over barm phase.