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

[email protected]

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

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 › peer-review

Open Access
File
10 Citations (Scopus)

139 Downloads (Pure)

1 Finished

Multiscale modelling of hybrid materials: ferroelectric polymer thin films
Johnston, K. (Principal Investigator) & Pelizza, F. (Post Grad Student)
1/10/14 → 30/09/17
Project: Research Studentship - Internally Allocated

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

PVDF crystal structures

Description

Contact

DOI

Access Dataset

Research output

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

Projects

Multiscale modelling of hybrid materials: ferroelectric polymer thin films

Datasets

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

Cite this