Atomically resolved domain boundary structure in lead zirconate-based antiferroelectrics

Domain boundary (DB) structures are of great importance for understanding the structure-property relationship in many ferroic crystals. Here, we present atomically resolved DB configurations in PbZrO3-based antiferroelectric ceramics. The Pb-cation displacement relative to B-site cations is precisely determined using aberration-corrected scanning transmission electron microscopy. We find that 90° DBs in undoped PbZrO3 can be as thin as one primitive cell of the perovskite structure, often appearing curved or zigzagged due to the complex dipole arrangement. In a chemically modified composition, Pb0.99Nb0.02[(Zr0.57Sn0.43)0.95Ti0.05]0.98O3, in which incommensurate modulations are present, the DB has a typical thickness of at least two primitive cells, with more or less aligned dipole moments. Our findings provide insights into establishing the structure-property relationship in antiferroelectrics, shedding light on the design and fabrication of domain-boundary electronics.Domain boundary (DB) structures are of great importance for understanding the structure-property relationship in many ferroic crystals. Here, we present atomically resolved DB configurations in PbZrO3-based antiferroelectric ceramics. The Pb-cation displacement relative to B-site cations is precisely determined using aberration-corrected scanning transmission electron microscopy. We find that 90° DBs in undoped PbZrO3 can be as thin as one primitive cell of the perovskite structure, often appearing curved or zigzagged due to the complex dipole arrangement. In a chemically modified composition, Pb0.99Nb0.02[(Zr0.57Sn0.43)0.95Ti0.05]0.98O3, in which incommensurate modulations are present, the DB has a typical thickness of at least two primitive cells, with more or less aligned dipole moments. Our findings provide insights into establishing the structure-property relationship in antiferroelectrics, shedding light on the design and fabrication of domain-boundary electronics.

畴界（DB）结构对于理解许多铁性晶体的结构 - 性能关系至关重要。在此，我们展示了基于PbZrO₃的反铁电陶瓷中原子级分辨的畴界构型。利用像差校正扫描透射电子显微镜精确测定了Pb阳离子相对于B位阳离子的位移。我们发现未掺杂的PbZrO₃中的90°畴界可薄至钙钛矿结构的一个单胞，由于偶极子排列复杂，常常呈现弯曲或锯齿状。在一种化学改性成分Pb₀.₉₉Nb₀.₀₂[(Zr₀.₅₇Sn₀.₄₃)₀.₉₅Ti₀.₀₅]₀.₉₈O₃中，存在非公度调制，畴界的典型厚度至少为两个单胞，且偶极矩或多或少排列整齐。我们的研究结果为建立反铁电体的结构 - 性能关系提供了见解，为畴界电子器件的设计和制造提供了思路。