Data for: Linear-Scaling Density Functional Theory (DFT) Simulations of Point, Frenkel and Schottky Defects in CeO2

Published: 22 December 2023| Version 3 | DOI: 10.17632/mxvwntb5wy.3
Contributors:
Nabeel Anwar,
,
,
,

Description

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. UK Ministry of Defence © Crown owned copyright 2023/AWE

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Steps to reproduce

Simulations performed using the ONETEP liner-scaling DFT code (available from https://onetep.org/) and CASTEP plane-wave DFT code (available from http://www.castep.org/). Density of states (DOS) plots produced using Sumo (available from https://https://smtg-bham.github.io/sumo/). Optimised structures visualised using CrystalMaker (available from https://crystalmaker.com/).

Institutions

University of Southampton, AWE plc, University of Huddersfield

Categories

Density Functional Theory, Density Functional Theory Study, Defect Simulation, Point Defect, Interstitial Defect, Vacancy Defect, Material Defect, Cerium Oxide

Funding

Engineering and Physical Sciences Research Council

EP/P022030/1

Engineering and Physical Sciences Research Council

EP/X035859/1

Engineering and Physical Sciences Research Council

EP/L015722/1

Related Links

Article
https://doi.org/10.1016/j.commatsci.2023.112396
is related to this dataset

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