Fast Molecular-Dynamics Simulation for Ferroelectric Thin-Film Capacitors Using a First-Principles Effective Hamiltonian
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.
Cite
@article{arxiv.0804.1853,
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= {arXiv preprint arXiv:0804.1853},
year = {2009}
}
Comments
12 figures, 1 table. Submitted to PRB v2->v3: Major changes are underlined in the manuscript. Added new references