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

  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},
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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  • U. Waghmare
  • Materials Science, Medicine
    Accounts of chemical research
  • 2014
The principles of construction of first-principles model Hamiltonians for ferroelectric phase transitions in perovskite oxides, which involve coarse-graining in time domain by integrating out high frequency phonons are discussed and a discussion of the multiscale modeling strategy elucidated here and its application to other materials such as shape memory alloys.


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LETTER TO THE EDITOR: Depolarization corrections to the coercive field in thin-film ferroelectrics
Empirically, the coercive field needed to reverse the polarization in a ferroelectric increases with decreasing film thickness. For ferroelectric films of 100 µm to 100 nm in thickness the coercive