DFT dataset: X=(Li,Na,Ca,Mg,Al) Intercalation into (F/OH)-Substituted Anatase TiO2

This dataset contains inputs and outputs for a series of calculations considering the intercalation of Li, Na, Mg, Ca, and Al into F/OH-substituted anatase TiO2. These calculations were performed using VASP (Vienna Ab-initio Simulation Package).

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

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Data

F-TiO2_DFT_dataset.tgz
application/x-gzip (515MB)
Creative Commons: Attribution-Share Alike 4.0

Creators

Benjamin Morgan
University of Bath

0000-0002-3056-8233

Contributors

University of Bath
Rights Holder

Documentation

Data processing and preparation activities:

The VASP output data has been parsed and collated using the `vasp_summary` script contained in the `vasppy` utility.

Technical details and requirements:

The TGZ archive may be decompressed using the tar and gzip utilities, or by most zip applications. All DFT calculations were performed using VASP 5.4.4 (vasp.5.4.4.18Apr17-6-g9f103f2a35). To run the DFT calculations described in this dataset the corresponding pseudopotentials are needed. These are not contained in this dataset due to the VASP license conditions. Each calculation directory contains a `POTCAR.spec` file that specifies the pseudopotentials used.

Additional information:

Each VASP calculation directory contains the following files: - `INCAR`: VASP master input file. - `KPOINTS`: VASP k-point input file. - `POSCAR`: VASP structure input file. - `POTCAR.spec`: This specifies the pseudopotentials used. - `OUTCAR`: VASP master output file. - `vasprun.xml`: XML VASP output summary. - `vaspmeta.yaml`: Additional metadata describing the calculation.

Methodology link:

https://github.com/bjmorgan/vasppy

Documentation Files

README.md
text/plain (3kB)
Creative Commons: Attribution-Share Alike 4.0

Funders

Royal Society
https://doi.org/10.13039/501100000288

Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329

Publication details

Publication date: 29 March 2018
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00473

URL for this record: https://researchdata.bath.ac.uk/id/eprint/473

Related papers and books

Li, W., Fukunishi, M., Morgan, B. J., Borkiewicz, O. J., Pralong, V., Maignan, A., Groult, H., Komaba, S., and Dambournet, D., 2018. The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries. Inorganic Chemistry Frontiers, 5(5), 1100-1106. Available from: https://doi.org/10.1039/c8qi00185e.

Ma, J., Li, W., Morgan, B. J., Światowska, J., Baddour-Hadjean, R., Body, M., Legein, C., Borkiewicz, O. J., Leclerc, S., Groult, H., Lantelme, F., Laberty-Robert, C., and Dambournet, D., 2018. Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment. Chemistry of Materials, 30(9), 3078-3089. Available from: https://doi.org/10.1021/acs.chemmater.8b00925.

Contact information

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

Contact person: Benjamin Morgan

Departments:

Faculty of Science
Chemistry