Structure and Born effective charge determination for planar-zigzag <beta>-poly(vinylidene fluoride) using density-functional theory

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dc.creatorRamer, Nicholas J.
dc.creatorStiso, Kimberly A.
dc.date2005-08-23
dc.date.accessioned2026-07-07T03:06:22Z
dc.date.available2026-07-07T03:06:22Z
dc.descriptionTwo structures have been proposed in the literature for the b-phase of the ferroelectric polymer, poly(vinylidene fluoride) (b-PVDF); planar-zigzag and alternatively-deflected forms. Using density-functional theory, we have found the planar-zigzag structure is the preferred form and upon atomic relaxation, the alternatively-deflected structure attains a structure very similar to the planar-zigzag structure. In order to better understand the atomic origin of the ferroelectricity in b-PVDF, we have for the first time determined the dynamic Born effective charges (Z*) for the planar-zigzag structure using a Berry-phase approach. When compared to their nominal ionic values, the Z* show anomalous differences. Using these effective charges, we describe the polarity of the bonds with b-PVDF and show the extent of atomic-motion-induced (or dynamic) charge transfer within this ferroelectric material. In addition, our effective charges are different to previously-determined Mulliken charges, due to the inherent differences between static and dynamic charges.
dc.description21 pages, 2 figures, accepted to Polymer
dc.identifierhttps://arxiv.org/abs/cond-mat/0508561
dc.identifierhttp://arxiv.org/abs/cond-mat/0508561
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/26780
dc.subjectMaterials Science
dc.titleStructure and Born effective charge determination for planar-zigzag <beta>-poly(vinylidene fluoride) using density-functional theory
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