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Local Atomic Configuration in Pristine and A-Site Doped Silver Niobate Perovskite Antiferroelectrics.
Research (Wash D C)
February 2022
State Key Laboratory of New Ceramics and Fine Processing, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China.
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 AgNbO-based antiferroelectrics and their structural evolution upon La doping.
View Article and Find Full Text PDFA numerical method for deriving shape functions of nanoparticles for pair distribution function refinements.
Acta Crystallogr A Found Adv
July 2018
Neutron Scattering Division, Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, TN 37831, USA.
In the structural refinement of nanoparticles, discrete atomistic modeling can be used for small nanocrystals (< 15 nm), but becomes computationally unfeasible at larger sizes, where instead unit-cell-based small-box modeling is usually employed. However, the effect of the nanocrystal's shape is often ignored or accounted for with a spherical model regardless of the actual shape due to the complexities of solving and implementing accurate shape effects. Recent advancements have provided a way to determine the shape function directly from a pair distribution function calculated from a discrete atomistic model of any given shape, including both regular polyhedra (e.
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