Defects in crystalline PVDF: a density functional theory-density functional tight binding study

We present a comparative density functional theory (DFT) and density functional tight binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases of polyvinylidene fluoride (PVDF) with different types of defects. For pure pha...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2017, Vol.19 (11), p.7560-7567
Hauptverfasser: Arabnejad, Saeid, Yamashita, Koichi, Manzhos, Sergei
Format: Artikel
Sprache:eng
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