Ferroelectricity in [111]-oriented epitaxially strained SrTiO${}_3$ from first principles

Abstract

We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO${}_3$. We find that [111] biaxial strain, achievable by coherent epitaxial growth along the [111] direction, induces structural distortions in SrTiO${}_3$ that are not present in either bulk or [001]-oriented SrTiO${}_3$. Under [111] biaxial strain, SrTiO${}_3$ displays ferroelectricity at tensile strain, and paraelectricity at compressive strain. We compute the phonon spectrum and macroscopic polarization of SrTiO${}_3$ as a function of [111] biaxial strain, and relate our results to the predictions of the free energy phenomenological model of Pertsev, Tagantsev and Setter [Phys. Rev. B 61, 825 (2000); Phys. Rev. B 65, 219901 (2002)].

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• Anisotropic Magnetoresistance in Multiband Systems: 2DEGs and Polar Metals at Oxide Interfaces
• Domes of $T_c$ in single-band and multiband superconductors with finite-range attractive interactions
• Oxygen deficiency and migration mediated electric polarization in Fe,Co-substituted SrTiO${}_{3-\delta }$