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/).

Institutions

University of Southampton, AWE plc, University of Huddersfield

Categories

Density Functional Theory, Density Functional Theory Study, Defect Simulation, Thorium, Point Defect, Interstitial Defect, Vacancy Defect, Material Defect

Funding

Engineering and Physical Sciences Research Council

EP/T022213/1

Engineering and Physical Sciences Research Council

EP/P022030/1

Engineering and Physical Sciences Research Council

EP/P022561/1

Engineering and Physical Sciences Research Council

EP/P020194/1

Engineering and Physical Sciences Research Council

EP/L015722/1

Engineering and Physical Sciences Research Council

EP/X035859/1

Engineering and Physical Sciences Research Council

EP/W032260/1

Licence