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

  • Nabeel Anwar (Creator)
  • Chris Kriton Skylaris (Contributor)
  • Marco Molinari (Contributor)
  • Mark T. Storr (Contributor)
  • Robert M. Harker (Contributor)

Dataset

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
Date made available2023
PublisherMendeley Data

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