${\mathrm{PbZrO}}_3$ and ${\mathrm{CaTiO}}_3$ appear a priori as similar ${\mathrm{ABO}}_3$ oxide perovskites with very close tolerance factors. Amazingly, they show, however, significantly distinct properties: while ${\mathrm{PbZrO}}_3$ is a prototypical antiferroelectric, ${\mathrm{CaTiO}}_3$ is not. Here, we investigate the microscopic origin of their different behaviors. From the comparison of the harmonic and anharmonic interatomic force constants, we highlight that the key differences are in their $A\text{−}\mathrm{O}$ interactions. Then, specifically tuning the harmonic and anharmonic coefficients of these interactions, we show that it is possible to make the energy landscape of ${\mathrm{CaTiO}}_3$ very similar to that of ${\mathrm{PbZrO}}_3$.

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• Antiferroelectricity
• Ferroelectricity
• Antiferroelectrics
• Ferroelectrics
• Density functional theory
• Materials modeling