Physical Sciences and Mathematics Commons^™

Ferroelectricity In Perovskitelike Nacaf3 Predicted Ab Initio, P. J. Edwardson, L. L. Boyer, R. L. Newman, D. H. Fox, John R. Hardy, John R. Flocken, R. A. Guenther, Wai-Ning Mei

Physics Faculty Publications

The ability of zero-stress simulations, using Gordon-Kim pair potentials, to describe the structures and transformations of known fluoride-based perovskites is demonstrated for the case of KCaF₃. When K⁺ is replaced by Na^{+ a new ferroelectric crystal isomorphous with LiNbO₃ is predicted. The equivalent relationships of the ferroelectric lithium niobate structure with the perovskite and antiperovskite structures are examined. A polarization of 21 jµC/cm2 at room temperature and a transition temperature of 550 K are predicted for NaCaF₃. Surface effects are examined in simulations of a 1080-ion cluster.}