Empirical Evidence for A‐Site Order in Perovskites

• Published in: Journal of the American Ceramic Society Vol. 100; no. 1; pp. 429 - 442
• Main Authors: Tolman, Kevin, Ubic, Rick, Liu, Bing, Williamson, Izaak, Bedke, Katherine, Nelson, Eric B., Li, Lan, Chen, Xiang Ming, Dickey, E.
• Format: Journal Article
• Language: English
• Published: Columbus Wiley Subscription Services, Inc 01.01.2017
• Subjects: Cations; Ceramics; Density functional theory; Diffraction; Empirical analysis; Mathematical models; modeling/model; Modelling; Neutron diffraction; Order disorder; Perovskite; perovskites; Solid solutions; vacancies

Models for composition–structure relationships are useful in both the lab and industry, yet few exist for perovskites‐containing extrinsic defects or cation ordering. In this work, an empirical model is used to predict the existence of A‐site cation ordering. Specifically, four compositions in the N...