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

Abstract

The phase transition behaviour of PbTiO3 and BaTiO3 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 polarisation is found to be almost independent of strain. For the same range of strains BaTiO3 undergoes phase transitions from a single Cm phase, through R3m and then to R-3m. In this case the application of compressive strain inhibits and then completely suppresses the polarisation on transition to the non-polar R-3m phase.

6 pages, 5 figures, REVTeX 4; text, references and corrections added, to be published in Phys. Rev. B

References in corpus (7)

• Monoclinic and triclinic phases in higher-order Devonshire theory
• Theory of polarization enhancement in epitaxial BaTiO${}_3$/SrTiO${}_3$ superlattices
• First-principles study of epitaxial strain in perovskites
• Ab initio study of the phase diagram of epitaxial BaTiO3
• Suppressed dependence of polarization on epitaxial strain in highly polar ferroelectrics
• First-principles study of the temperature-pressure phase diagram of BaTiO3
• Epitaxially strained [001]-(PbTiO${}_3$)${}_1$(PbZrO${}_3$)${}_1$ superlattice and PbTiO${}_3$ from first principles

Cited by in corpus (6)

• Lattice distortion effects on topological phases in (LaNiO${}_3$)${}_2$/(LaAlO${}_3$)${}_N$ heterostructures grown along the [111] direction
• Perspective: Strongly correlated and topological states in [111] grown transition metal oxide thin films and heterostructures
• Ab-initio studies on the phonons of BaTiO3 polytypes: pressure dependences with a hybrid functional
• Goldstone-like phonon modes in a (111)-strained perovskite
• Ferroelectricity in [111]-oriented epitaxially strained SrTiO${}_3$ from first principles
• Orientation-dependent ferroelectricity of strained PbTiO${}_3$ films