DFT Study of the ferroelectric properties for PVDF

@inproceedings{Ortiz2008DFTSO,
  title={DFT Study of the ferroelectric properties for PVDF},
  author={Enrique Ortiz and Angeles Cu{\'a}n and C. Badillo and Qi-sheng Wang and Laura Nore{\~n}a},
  year={2008}
}
A theoretical study of poly(vinylidene fluoride), PVDF, which exhibits piezoelectricity effect, is presented. By Density Functional Theory (DFT) calculations, some of the properties of this material have been obtained. Among those properties, hardness, capacitance, dipolar moment and energy associated to the structural changes. The B3LYP functional and 6311+G(d,p) bases set were used with a Gaussian program. Five length chain molecules were studied, H–(CH2–CF2)x–H, where x=1,2,3,4 and 6 for the… CONTINUE READING

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