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Abstract: First principles calculations are used to investigate the effects ofepitaxial strain on the structure of the perovskite oxide CaTiO$ 3$, withparticular focus on the stabilization of a ferroelectric phase related to apolar instability hidden in the orthorhombic equilibrium bulk $Pbnm$ structurebut found in previous first-principles studies of the ideal cubic perovskitehigh-symmetry reference structure. At 1.5% strain, we find an epitaxialorientation transition between the $ab$-$ePbnm$ phase, favored for compressivestrains, and the $c$-$ePbnm$ phase. For larger tensile strains, a polarinstability develops in the $c$-$ePbnm$ phase and an epitaxial-strain-inducedferroelectric phase is obtained with polarization along a $<$110$>$ directionwith respect to the primitive perovskite lattice vectors of the squaresubstrate.



Autor: C.-J. Eklund, C. J. Fennie, K. M. Rabe

Fuente: https://arxiv.org/



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