Physics – Condensed Matter – Materials Science
Scientific paper
2008-04-11
Phys. Rev. B 78, 104104 (2008)
Physics
Condensed Matter
Materials Science
12 figures, 1 table. Submitted to PRB v2->v3: Major changes are underlined in the manuscript. Added new references
Scientific paper
10.1103/PhysRevB.78.104104
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.
Kawazoe Yoshiyuki
Nishimatsu Takeshi
Vanderbilt David
Waghmare Umesh V.
No associations
LandOfFree
Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-706006