PVDF crystal structures

Dataset

Description

Input files for Quantum ESPRESSO for alpha, delta and beta phases. Ultrasoft pseudopotentials used were downloaded from the QE website. The exchange and correlation potentials in the input files are LDA, PBE, vdW-DF, vdW-DF2 and DFT-D. Dataset is embargoed until 31/05/17.
Date made available20 May 2016
PublisherUniversity of Strathclyde
Date of data productionOct 2014 - May 2016

Research Output

A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases

Pelizza, F., Smith, B. & Johnston, K., 31 Oct 2016, In : European Physical Journal - Special Topics. 225, 8, p. 1733-1742 10 p.

Research output: Contribution to journalArticle

Open Access
File
  • 3 Citations (Scopus)
    83 Downloads (Pure)

    Projects

    Multiscale modelling of hybrid materials: ferroelectric polymer thin films

    Johnston, K. & Pelizza, F.

    1/10/14 → …

    Project: Research Studentship - Internally Allocated

    Datasets

    Cite this

    Johnston, K. (Supervisor), Pelizza, F. (Creator) (20 May 2016). PVDF crystal structures. University of Strathclyde. apvdf_UsD2_PBE(.in), apvdf_UsLDA(.in), apvdf_UsPBE(.in), apvdf_UsvdW_DF(.in), apvdf_UsvdW_DF2(.in), bpvdf_UsD2_PBE(.in), bpvdf_UsLDA(.in), bpvdf_UsPBE(.in), bpvdf_UsvdW_DF(.in), bpvdf_UsvdW_DF2(.in), dpvdf_UsD2_PBE(.in), dpvdf_UsLDA(.in), dpvdf_UsvdW_DF(.in), dpvdf_UsPBE(.in), dpvdf_UsvdW_DF2(.in). 10.15129/26e38705-5d3d-47c2-9b15-b2aef53641a2