Structural and effective charge determination for planar-zigzag beta-poly(vinylidene fluoride)
Nicholas J. Ramer; Kimberly A. Stiso · 2004 · arXiv
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“Previous studies have indicated that these deflections have no significant effect on calculated elastic properties.”
Abstract (excerpt)
We present the computation of structural and polarization for a ferroelectric polymer, specifically, the beta-phase of poly(vinylidene fluoride) or (-CH$_2$-CF$_2$-)$_n$. Two structures have been described in the literature: one containing an undistorted carbon backbone (planar-zigzag) and the other containing alternatively deflected -CF$_2$- groups. Previous studies have indicated that these deflections have no significant effect on calculated elastic properties. We employ density functional theory within the generalized gradient approximation to find relaxed atomic positions for the planar-z
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Metadata source: arXiv