Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film   Capacitors Using a First-Principles Effective Hamiltonian
  A newly developed fast molecular-dynamics method is applied to BaTiO3 ferroelectric thin-film capacitors with short-circuited electrodes or under applied voltage. The molecular-dynamics simulations based on a first-principles effective Hamiltonian clarify that dead layers (or passive layers) between ferroelectrics and electrodes markedly affect the properties of capacitors, and predict that the system is unable to hop between a uniformly polarized ferroelectric structure and a striped ferroelectric domain structure at low temperatures. Simulations of hysteresis loops of thin-film capacitors are also performed, and their dependence on film thickness, epitaxial constraints, and electrodes are discussed. 
Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, David   Vanderbilt