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
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/).
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Categories
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