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The stabilization mechanism of antiferroelectric (AFE) phases in sodium niobate ceramics remains unclear, leading to irreversible AFE–ferroelectric (FE) phase transitions and requiring a high operating E-field, which significantly limits the utilization of AFE properties. In this work, leveraging insights from density functional theory calculations, we design and fabricate xBi2/3SnO3-(1-x)NaNbO3 ceramics, overcoming these limitations by achieving both a reversible AFE–FE phase transition and a low operating field (-1). Notably, the optimized composition exhibits an exceptionally low remanent polarization compared to conventional AFE systems. Structural analysis reveals a three-stage phase evolution with increasing x: FE Q + AFE P phases (x x = 0.02) ®coexistence of AFE P + AFE R phases (0.02 x -1). These features likely contribute to reduced domain size and lower field-induced AFE→FE transition. Furthermore, the stabilization of the AFE R phase is primarily caused by a reduction in the distortion index (from 0.047 to 0.003) and enhanced covalency in A-O and B-O bonds. This study provides new insights and theoretical guidance for developing low-field-driven reversible phase transitions in AFEs.
Chen et al. (Mon,) studied this question.