Atomic-level simulation of ferroelectricity in perovskite solid solutions

Building on the insights gained from electronic-structure calculations and from experience obtained with an earlier atomic-level method, we developed an atomic-level simulation approach based on the traditional Buckingham potential with shell model which correctly reproduces the ferroelectric phase behavior and dielectric and piezoelectric properties of KNbO₃. This approach now enables the simulation of solid solutions and defected systems; we illustrate this capability by elucidating the ferroelectric properties of a KTa_0.5Nb_0.5O₃ random solid solution.