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 pot ential with shell model which correctly reproduces the ferroelectric phase behavior and dielectric and piezoelectric properties of KNbO3. This approac h now enables the simulation of solid solutions and defected systems; we il lustrate this capability by elucidating the ferroelectric properties of a K Ta0.5Nb0.5O3 random solid solution. (C) 2000 American Institute of Physics. [S0003-6951(00)04526-5].