PVDF crystal structures

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 available	20 May 2016
Publisher	University of Strathclyde
Date of data production	Oct 2014 - May 2016

Contact

researchdataproject@strath.ac.uk

DOI
10.15129/26e38705-5d3d-47c2-9b15-b2aef53641a2

Access Dataset

apvdf_UsD2_PBE.in
File: application/octet-stream, 1.78 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
apvdf_UsLDA.in
File: application/octet-stream, 1.84 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
apvdf_UsPBE.in
File: application/octet-stream, 1.85 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
apvdf_UsvdW_DF.in
File: application/octet-stream, 1.88 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
apvdf_UsvdW_DF2.in
File: application/octet-stream, 1.88 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
bpvdf_UsD2_PBE.in
File: application/octet-stream, 1.25 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
bpvdf_UsLDA.in
File: application/octet-stream, 1.2 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
bpvdf_UsPBE.in
File: application/octet-stream, 1.22 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
bpvdf_UsvdW_DF.in
File: application/octet-stream, 1.24 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
bpvdf_UsvdW_DF2.in
File: application/octet-stream, 1.24 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
dpvdf_UsD2_PBE.in
File: application/octet-stream, 1.79 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
dpvdf_UsLDA.in
File: application/octet-stream, 1.74 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
dpvdf_UsvdW_DF.in
File: application/octet-stream, 1.78 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
dpvdf_UsPBE.in
File: application/octet-stream, 1.76 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017
dpvdf_UsvdW_DF2.in
File: application/octet-stream, 1.78 KB
Type: Dataset
Licence: CC BY 4.0
Embargo End Date: 31 May 2017

Quantum ESPRESSO Home page

Research Output

1 Article

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 journal › Article

Open Access

File

3 Citations (Scopus)

83 Downloads (Pure)

Projects

1 Active

Multiscale modelling of hybrid materials: ferroelectric polymer thin films

Johnston, K. & Pelizza, F.

1/10/14 → …

Project: Research Studentship - Internally Allocated

Datasets

Data for: "A density functional theory study of PVDF crystalline phases."

Pelizza, F. (Creator), Johnston, K. (Creator), University of Strathclyde, 17 Jun 2019

DOI: 10.15129/1108dcba-bc75-42ef-a0ce-b95a89284e01

Dataset

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