Thermo-electromechanical response of a ferroelectric perovskite from molecular dynamics simulations
Authors:
- 3 October 2011
- journal article
- conference paper
- Published by AIP Publishing in Applied Physics Letters
- Vol. 99 (14) , 142902
Abstract
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 PbTiO3. We observe the hysteresis loop and butterfly electric-strain curve and obtain finite temperature piezoelectric coefficients in good agreement with experiments.Keywords
Funding Information
- Office of Naval Research (N00014-07-1-0451)
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