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This work explores the impact of in-plane bi-axial (epitaxial) strain on thecation distribution and electric polarization of the Aurivillius-phase compoundBi$_5$FeTi$_3$O$_{15}$ using first-principles electronic structurecalculations. Our calculations indicate that the site preference of theFe$^{3+}$ cation can be controlled via epitaxial strain. Tensile strainenhances the preference for the inner sites within the perovskite-like layersof the Aurivillius-phase structure, whereas compressive strain favorsoccupation of the outer sites within the perovskite-layers, i.e., the sitesclose to the Bi$_2$O$_2$ layer. Controlling the distribution of the magneticcations offers the possibility to control magnetic order in this magneticallydilute system. Furthermore, the magnitude of the electric polarization isstrongly strain-dependent, increasing under tensile strain and decreasing undercompressive strain. Analysis of the Born effective charges reveals stronglyanomalous charges, both of the Bi$^{3+}$ cations and the Ti$^{4+}$ cations.

Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi$_5$FeTi$_3$O$_{15}$