Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3
Materials Science
2009-11-13 v2
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.
Keywords
Cite
@article{arxiv.0806.0522,
title = {Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3},
author = {Riku Oja and Karen Johnston and Johannes Frantti and Risto M. Nieminen},
journal= {arXiv preprint arXiv:0806.0522},
year = {2009}
}
Comments
6 pages, 5 figures, REVTeX 4; text, references and corrections added, to be published in Phys. Rev. B