DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2

This repository contains data analysis for a series of DFT calculations of metal intercalation into (F/OH)-substituted anatase TiO2. The repository consists of - A series of .yaml files, containing data extracted from VASP calculations. - Jupyter notebooks containing code for data analysis and figure plotting: - Comparison of the relative energies for groups of F_O or OH_O defects as a function of their positions relative to the V_Ti defect. - Calculation of intercalation energies for X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2.

Cite this dataset as:
Morgan, B., 2018. DFT Data Analysis: Intercalation of X=(Li, Na, Mg, Ca, Al) into (F/OH)-substituted anatase TiO2. Zenodo. https://doi.org/10.5281/zenodo.1181872.




Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials

Publication details

Publication date: 20 February 2018
by: Zenodo

Version: 1

DOI: https://doi.org/10.5281/zenodo.1181872

URL for this record: https://researchdata.bath.ac.uk/id/eprint/478

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Related datasets and code

Morgan, B., 2018. DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2. University of Bath. Available from: https://doi.org/10.15125/BATH-00473.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Benjamin Morgan


Faculty of Science