Data for: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2
Published: 4 June 2024| Version 1 | DOI: 10.17632/7v6gc7bz34.1
Contributor:
Nabeel AnwarDescription
This repository hosts computational data supporting the findings in the paper: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2, Nabeel Anwar, Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris, Phys. Rev. B, 2024, 109, 224102. Available from https://doi.org/10.1103/PhysRevB.109.224102. UK Ministry of Defence © Crown owned copyright 2024/AWE
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Steps to reproduce
Simulations performed using the ONETEP liner-scaling DFT code (available from https://onetep.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, Plutonium, Point Defect, Interstitial Defect, Vacancy Defect, Material Defect, Hydrogen