The microscopic analysis of the temperature-strain phase diagram emphasizes the relevance of the interplay between polarization, oxygen octahedron rotations, and strain.

Physical Review B

Structural and thermal properties of $\mathrm{BiFe}{\mathrm{O}}_{3}$ under compressive epitaxial strain are investigated using a shell model fitted to first-principles calculations. We show that a model developed for the bulk describes properly the behavior of the compound as function of the strain, including the appearance of tetragonallike phase with a large $c/a$ ratio. The obtained temperature-strain phase diagram reproduces several features observed experimentally in thin films. Molecular dynamic simulations show that morphotropic phase boundary separating the $R$-like and $T$-like regions is temperature independent but with different phases along the transition region. The microscopic analysis of the temperature-strain phase diagram emphasizes the relevance of the interplay between polarization, oxygen octahedron rotations, and strain.

The microscopic analysis of the temperature-strain phase diagram emphasizes the relevance of the interplay between polarization, oxygen octahedron rotations, and strain.

Atomic-level study of BiFe O 3 under epitaxial strain