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

Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

71 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number104104
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number10
DOIs
Publication statusPublished - 2008 Sep 4

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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