Data for: Chapter 4 (Properties of and Charged Defects in ThO2) of the PhD Thesis - Large-Scale Density Functional Theory (DFT) Simulations of Lanthanide and Actinide Oxide Materials

Name: Data for: Chapter 4 (Properties of and Charged Defects in ThO2) of the PhD Thesis - Large-Scale Density Functional Theory (DFT) Simulations of Lanthanide and Actinide Oxide Materials
Creator: Nabeel Anwar
Published: 2024-12-04T17:13:14.379Z
Keywords: Density Functional Theory, Density Functional Theory Study, Defect Simulation, Thorium, Point Defect, Interstitial Defect, Vacancy Defect, Material Defect

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

doi:10.17632/jz726skp6d.3

Data for: Chapter 4 (Properties of and Charged Defects in ThO2) of the PhD Thesis - Large-Scale Density Functional Theory (DFT) Simulations of Lanthanide and Actinide Oxide Materials

Published: 4 December 2024| Version 3 | DOI: 10.17632/jz726skp6d.3

Contributors:

Nabeel Anwar,

,

Description

This repository hosts computational data supporting the findings in Chapter 4 (Properties and Charged Defects) of the PhD thesis: Large-Scale Density Functional Theory (DFT) Simulations of Lanthanide and Actinide Oxide Materials in ThO2 by Nabeel Anwar. Supervised by Robert M. Harker, Mark T. Storr, Marco Molinari and Chris-Kriton Skylaris. Available from: https://eprints.soton.ac.uk/495909/. 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/) 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/).