Local Atomic Configuration in Pristine and A-Site Doped Silver Niobate Perovskite Antiferroelectrics

Antiferroelectrics have attracted increasing research interests in recent years due to both their great potential in energy storage applications and intriguing structural characteristics. However, the links between the electrical properties and structural characteristics of distorted perovskite antiferroelectrics are yet to be fully deciphered. Here, we adopt local-structure methods to elucidate the nanoscale atomic structure of AgNbO3-based antiferroelectrics and their structural evolution upon La doping. The local structural features including interatomic distance distributions and atomic displacements have been analyzed using neutron small-box pair distribution function (PDF) refinement in conjunction with large-box Reverse Monte Carlo modelling. Our results highlight the correlation of cation displacements in AgNbO3 and its disruption by the incorporation of La, apparently in corroboration with the observed anomalous dielectric properties. Spatial ordering of cation vacancies is observed in La-doped AgNbO3 samples, which coordinates with oxygen octahedral tilting to relieve lattice strain. These results provide renewed insights into the atomic structure and antiferroelectric phase instabilities of AgNbO3 and relevant perovskite materials, further lending versatile opportunities for enhancing their functionalities.

Automated summary

Antiferroelectrics have attracted increasing research interests due to their potential in energy storage applications and intriguing structural characteristics. This study investigates the atomic structure and evolution of AgNbO3-based antiferroelectrics upon La doping using local-structure methods. The results reveal a correlation between cation displacements and the disruption of these displacements by La incorporation, which may explain the observed anomalous dielectric properties. Additionally, spatial ordering of cation vacancies and coordination with oxygen octahedral tilting are observed in La-doped samples, relieving lattice strain.