In our recent publication entitled “Design of Lead-Free Antiferroelectric (1 – x)NaNbO3–xSrSnO3 Compositions Guided by First-Principles Calculations” (Chem. Mater. 2021, 33, 1, 266–274), Zhang et al. produced a new NaNbO₃-based antiferroelectric material that exhibits reversible antiferroelectric to ferroelectric phase transition under the guidance of DFT calculations.

According to their DFT calculations, the ferroelectric order is more energetically stable than the antiferroelectric order by an energy difference of 2.3 meV/f.u. in NaNbO₃ while SrSnO₃ is predicted to stabilize the antiferroelectric order in NaNbO₃ by an energy difference of 1.4 meV/f.u. when 6.25 mol.% of SrSnO₃ is incorporated. They processed a series of SrSnO₃-modified NaNbO₃ ceramic materials using solid-state reactions. It was found that the irreversible antiferroelectric-ferroelectric phase transition in NaNbO₃ becomes reversible in SrSnO₃-modified new materials. Detailed structural characterizations revealed an increase the unit cell volume and a more disordered, yet less distorted local Na environment, which were related to the stabilization of the antiferroelectric order.