Ab Initio Design of Perovskite Alloys with Predetermined Properties: The Case ofPb(Sc0.5Nb0.5)O3

Abstract

A first-principles derived approach is combined with the inverse Monte Carlo technique to determine the atomic orderings leading to prefixed properties in $\mathrm{Pb}\left({\mathrm{Sc}}_{0.5}{\mathrm{Nb}}_{0.5}\right){\mathrm{O}}_3$ perovskite alloy. We find that some arrangements between Sc and Nb atoms result in drastic changes with respect to the disordered material, including ground states of new symmetries, large enhancement of electromechanical responses, and considerable shift of the Curie temperature. We discuss the microscopic mechanisms responsible for these unusual effects.