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Dataset in support of the article 'Linear-scaling density functional theory (DFT) simulations of Point, Frenkel and Schottky defects in CeO2'

Dataset in support of the article 'Linear-scaling density functional theory (DFT) simulations of Point, Frenkel and Schottky defects in CeO2'
Dataset in support of the article 'Linear-scaling density functional theory (DFT) simulations of Point, Frenkel and Schottky defects in CeO2'
This repository hosts computational data supporting the findings in the open-access paper: Linear-Scaling Density Functional Theory (DFT) Simulations of Point, Frenkel and Schottky Defects in CeO2, Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris, Comp. Mater. Sci., 2023, 229, 112396. Available from https://doi.org/10.1016/j.commatsci.2023.112396.
Mendeley Data
Anwar, Nabeel
661d9a85-a01e-43d2-b5b6-5eb5c4029385
Harker, Robert
d839c95b-57c0-4919-a5c2-577bed87a3a8
Storr, Mark
a26917cb-4b1d-4ca7-a6bb-25eb89e6e451
Molinari, Marco
aa0ce49d-69de-4468-b4fc-8f40cde01308
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Anwar, Nabeel
661d9a85-a01e-43d2-b5b6-5eb5c4029385
Harker, Robert
d839c95b-57c0-4919-a5c2-577bed87a3a8
Storr, Mark
a26917cb-4b1d-4ca7-a6bb-25eb89e6e451
Molinari, Marco
aa0ce49d-69de-4468-b4fc-8f40cde01308
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61

Anwar, Nabeel (2023) Dataset in support of the article 'Linear-scaling density functional theory (DFT) simulations of Point, Frenkel and Schottky defects in CeO2'. Mendeley Data doi:10.17632/mxvwntb5wy.1 [Dataset]

Record type: Dataset

Abstract

This repository hosts computational data supporting the findings in the open-access paper: Linear-Scaling Density Functional Theory (DFT) Simulations of Point, Frenkel and Schottky Defects in CeO2, Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris, Comp. Mater. Sci., 2023, 229, 112396. Available from https://doi.org/10.1016/j.commatsci.2023.112396.

Archive
Data_DFT_Defects_CeO2.zip - Dataset
Available under License Creative Commons Attribution.
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More information

Published date: 17 August 2023
Related URLs:
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Identifiers

Local EPrints ID: 481198
URI: http://eprints.soton.ac.uk/id/eprint/481198
DOI: doi:10.17632/mxvwntb5wy.1
PURE UUID: a68d7d25-a098-4f22-829a-fd53b701fbb5
ORCID for Nabeel Anwar: ORCID iD orcid.org/0000-0003-1221-9256
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 18 Aug 2023 16:36
Last modified: 19 Aug 2023 01:57

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Contributors

Creator: Nabeel Anwar ORCID iD
Research team head: Robert Harker
Research team head: Mark Storr
Research team head: Marco Molinari
Research team head: Chris-Kriton Skylaris ORCID iD

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