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Abstract
Electric polarization vs. applied electric field is determined by a simulated annealing Monte Carlo method for the cubic perovskite NaCaF3. A simulation system consisting of 8 40-ion subdomains with periodic boundary conditions is chosen as the model for first determining the average domain polarization at the solid's saturation point. The maximum polarization of this system occurs along the polar [111] axis of NaCaF3 at 475K where a value of 64.8 °C/cm2 is calculated. The spontaneous polarization measured with an electric field then reduced reversibly along [111] is equal to 38.0 °C/cm2. Upon reduction of the field from its maximum value of 5.17 × 105 V/cm this spontaneous polarization is maintained and thus the ferroelectric behavior of this perovskite is demonstrated by a constant pressure Monte Carlo (MC) simulation.