Strain-induced ferroelectricity in CaTiO${}_3$ from first principles

Abstract

First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO${}_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability hidden in the orthorhombic equilibrium bulk $Pbnm$ structure but found in previous first-principles studies of the ideal cubic perovskite high-symmetry reference structure. At 1.5% strain, we find an epitaxial orientation transition between the $ab$-$ePbnm$ phase, favored for compressive strains, and the $c$-$ePbnm$ phase. For larger tensile strains, a polar instability develops in the $c$-$ePbnm$ phase and an epitaxial-strain-induced ferroelectric phase is obtained with polarization along a $<$110$>$ direction with respect to the primitive perovskite lattice vectors of the square substrate.

4 pages, 2 figures

References in corpus (3)

• Engineering multiferroism in CaMnO${}_3$
• Structural, electronic and magnetic properties of SrRuO${}_3$ under epitaxial strain
• Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO${}_3$

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