Nishimatsu, Takeshi ; Waghmare, Umesh V. ; Kawazoe, Yoshiyuki ; Vanderbilt, David (2008) Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian Physical Review B: Condensed Matter and Materials Physics, 78 (10). 104104_1-104104_11. ISSN 1098-0121
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Official URL: http://prb.aps.org/abstract/PRB/v78/i10/e104104
Related URL: http://dx.doi.org/10.1103/PhysRevB.78.104104
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.
Item Type: | Article |
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Source: | Copyright of this article belongs to The American Physical Society. |
ID Code: | 59368 |
Deposited On: | 06 Sep 2011 05:34 |
Last Modified: | 18 May 2016 09:58 |
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