Various distortion parameters for alkaline-earth-metal-based perovskites (A 2+ B 4+O3) have been analyzed as a function of A- and B-site cationic radii R A and R B . The observed octahedral rotations and their associated mode amplitudes have shown an increasing trend with larger B-site cations, while a decreasing trend has been observed with larger A-site cations. Moreover, the analysis demonstrates that for incipient ferroelectrics like CaTiO3 and SrTiO3, having respective space groups Pnma (a − 0 b + 0 a − 0) and Pm 3 m (a 0 0 a 0 0 a 0 0), ferroelectric displacements are achieved via cation manipulation, which is governed by the R A /R B parameter. The increase in R A /R B through substitutions on the A site may suppress octahedral rotations as well as A-site anti-polar displacements in CaTiO3 and can consequently lead to a ferroelectrically distorted BaTiO3-like P4mm (a 0 0 a 0 0 c 0 +) phase via a cubic phase of SrTiO3, which has an intermediate R A /R B parameter. These results have been further corroborated by the calculated amplitudes of various frozen phonon modes associated with the cubic Pm 3 m Brillouin zone, responsible for symmetry breaking to tilt-oriented non-ferroelectric Pnma and ferroelectric P4mm phases.
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