Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi5FeTi3O15

Abstract

This work explores the impact of in-plane bi-axial (epitaxial) strain on the cation distribution and electric polarization of the Aurivillius-phase compound Bi5FeTi3O15 using first-principles electronic structure calculations. Our calculations indicate that the site preference of the Fe3+ cation can be controlled via epitaxial strain. Tensile strain enhances the preference for the inner sites within the perovskite-like layers of the Aurivillius-phase structure, whereas compressive strain favors occupation of the outer sites, i.e., the sites close to the Bi2O2 layer. Controlling the distribution of the magnetic cations offers the possibility to control magnetic order in this magnetically dilute system. Furthermore, the magnitude of the electric polarization is strongly strain-dependent, increasing under tensile strain and decreasing under compressive strain. We find strongly anomalous Born effective charges, both of the Bi3+ and the Ti4+ cations.