Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian

@article{Nishimatsu2008FastMS,
  title={Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian},
  author={Takeshi Nishimatsu and Umesh V. Waghmare and Yoshiyuki Kawazoe and David Vanderbilt},
  journal={Physical Review B},
  year={2008},
  volume={78},
  pages={104104}
}
A newly developed fast molecular dynamics method is applied to ${\text{BaTiO}}_{3}$ 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… 
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