Journal
PHYSICAL REVIEW B
Volume 78, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.104104
Keywords
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Funding
- JNCASR
- Rutgers University
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan
- Japan Society for the Promotion of Science (JSPS)
- ONR [N00014-05-1-0054]
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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.
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