Thermo-electromechanical response of a ferroelectric perovskite from molecular dynamics simulations

Based on a shell model potential obtained from first principles calculations, we performed molecular dynamics simulations to investigate the electromechanical response of a ferroelectric perovskite under finite temperature and electric field. We characterize the switching paths by which a homogeneous polarization reorientation process would take place in the prototypical ferroelectric PbTiO(3). We observe the hysteresis loop and butterfly electric-strain curve and obtain finite temperature piezoelectric coefficients in good agreement with experiments. (C) 2011 American Institute of Physics. [doi:10.1063/1.3646377]