Atomic-level simulation of ferroelectricity in perovskite solid solutions

SEPLIARSKY. MARCELO; PHILLPOT, S.R.; D. WOLF; M.G.STACHIOTTI; MIGONI, R. L.

APPLIED PHYSICS LETTERS

AMER INST PHYSICS

Lugar: New York; Año: 2000

0003-6951

Building on the insights gained from electronic-structure calculations and from experience obtainedwith an earlier atomic-level method, we developed an atomic-level simulation approach based onthe traditional Buckingham potential with shell model which correctly reproduces the ferroelectricphase behavior and dielectric and piezoelectric properties of KNbO3. This approach now enables thesimulation of solid solutions and defected systems; we illustrate this capability by elucidating theferroelectric properties of a KTa0.5Nb0.5O3 random solid solution