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

Published: 17 August 2023| Version 1 | DOI: 10.17632/mxvwntb5wy.1
Contributors:
Nabeel Anwar, Chris-Kriton Skylaris, Marco Molinari, Mark Storr, Robert Harker

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://smtg-ucl.github.io/sumo/index.html). 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

Funders

Related Links

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

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