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
KNbO 3. This approach now enables the simulation of solid solutions and defected systems;
we illustrate this capability by elucidating the ferroelectric properties of a KTa 0.5 Nb 0.5 O 3 …