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The Polarization Properties in Ferroelectric Nanofilms Investigated by Molecular Dynamics Simulation

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The polarization switching and strain effects on the ferroelectric characters of BaTiO3 films are studied using molecular dynamics method based on a shell model. We observed the strip domains and the polarization switching in nanofilms, and found that the surface and inner polarization switch under the same electric field, although the surface polarization is weaker than the inner value. The strain effect is also studied from microscopic view. It is found that crystal cell distortions due to the in-plane strain will aggravate or relieve the separation of negative and positive charge centers. As a result, the in-plane strains can significantly influence the spontaneous polarization and even critical thickness of ferroelectric films. A logarithm relation between the in-plane strains and spontaneous polarizations is obtained via our simulations. A quantitative relation between the in-plane strains and critical thicknesses is also given out and then compared with Landau-Ginzburg theory, which displays a good agreement. This provides a possible interpretation on the discrepancies among the experimental measurements of the critical thicknesses.
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Document Type: Research Article

Publication date: 01 January 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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