Data for: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2

Name: Data for: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2
Creator: Nabeel Anwar
Published: 2024-10-29T16:35:56.769Z
Keywords: Density Functional Theory, Density Functional Theory Study, Defect Simulation, Plutonium, Point Defect, Interstitial Defect, Vacancy Defect, Material Defect, Hydrogen

Anwar, Nabeel; Skylaris, Chris-Kriton; Molinari, Marco; Storr, Mark; Harker, Robert

doi:10.17632/7v6gc7bz34.2

Data for: Large-Scale DFT Simulations of Defects and Hydrogen Incorporation in PuO2

Published: 29 October 2024| Version 2 | DOI: 10.17632/7v6gc7bz34.2

Contributors:

Nabeel Anwar,

,

Description

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

Files

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/).