Studies on the Structures and Physical Properties of Crystal Polymorphs for Poly(Vinylidene Fluoride) Based on the Density Functional Theory

2014/05/21 by Akira Itoh, Itoh, Akira
Engineering · Physics and Astronomy · #Advanced Sensor and Energy Harvesting Materials #Dielectric materials and actuators #FOS: Physical sciences #Green IT and Sustainability #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.1405.5889

openalex publication_date 2014/05/21 · arxiv created 2014/05/26 · arxiv updated 2014/05/27 · openalex created_date 2022/10/06 · openalex updated_date 2026/07/28

Abstract

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.

Citations

• Generalized Gradient Approximation Made Simple
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Rationale for mixing exact exchange with density functional approximations
• Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

Related

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