Solid-state calculations of poly(vinylidene fluoride) using the hybrid DFT method: Spontaneous polarization of polymorphs

Akira Itoh, Yoshiyuki Takahashi, Takeo Furukawa, Hirofumi Yajima

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8 Citations (Scopus)

Abstract

The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated by density functional theory with the generalized gradient approximation combined with Hartee-Fock exchange energy at the Perdew-Burke-Ernzerhof zero-parameter hybrid functional level using the CRYSTAL 09 software. The calculated lattice constants agreed well with experimental values. Derived electronic and phonon dispersions correspond closely with the experimental valence X-ray photoelectron and infrared (IR)/Raman spectra, respectively. The amount of spontaneous polarization in polar crystal forms was determined and the effect of long-range Coulomb interactions were discussed. The calculation method used in this report was confirmed to be precise and shows promise for examining ferroelectric polymers.

Original languageEnglish
Pages (from-to)207-211
Number of pages5
JournalPolymer Journal
Volume46
Issue number4
DOIs
Publication statusPublished - 1 Jan 2014

Keywords

  • Hybrid DFT
  • poly(vinylidene fluoride)
  • polymorphs
  • spontaneous polarization

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