The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental values. The molecular structure of PVDF was clarified. 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.
@article{arxiv.1405.5889,
title = {Studies on the Structures and Physical Properties of Crystal Polymorphs for Poly(Vinylidene Fluoride) Based on the Density Functional Theory},
author = {Akira Itoh},
journal= {arXiv preprint arXiv:1405.5889},
year = {2014}
}