Modelling of the ferroelectric and energy storage properties of PbZr_1−xTi_xO₃ thin films using Monte Carlo simulation

A Monte Carlo model was developed to study the ferroelectric and energy storage properties of PbZr_1−xTi_xO₃ (PZT). The proposed model aims to calculate the exchange coupling constants in ferroelectric PbZr_1−xTi_xO₃ thin films system, useful for Monte Carlo simulation within metropolis algorithm. Thus, the effect of temperature on the ferroelectric properties of the PZT thin films, such as, hysteresis loops, polarization and coercive field were investigated. Moreover, the phase diagram as a function of x values of T_i in PbZr_1−xTi_xO₃ was studied. The obtained P-E hysteresis loops permitted to predicte the energy storage properties of the studied system. A maximum of the recoverable energy density of 13.93 J cm⁻³ was obtained with the energy density efficiency of 79% for x = 0. The obtained results are in good agreement with the reported experimental data for the same material. (paper)