Physical Review B 108, L140304 (2023)

PbZrO3 and CaTiO3 appear a priori as similar ABO3 oxideperovskites with very close tolerance factors. Amazingly, they show, however,significantly distinct properties: while PbZrO3 is a prototypicalantiferroelectric, CaTiO3 is not. Here, we investigate the microscopic originof their different behaviors. From the comparison of the harmonic andanharmonic interatomic force constants, we highlight that the key differencesare in their A-O interactions. Then, specifically tuning the harmonic andanharmonic coefficients of these interactions, we show that it is possible tomake the energy landscape of CaTiO3 very similar to that of PbZrO3.

‍

‍

‍