Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles"
This dataset contains the computational data and analysis for the paper "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles". It includes input and output files for the DFT calculations, performed using VASP, and lightweight analysis scripts used to produce CSV files used to plot the figures in the associated publication.
Cite this dataset as:
Squires, A.,
Davies, D.,
Morgan, B.,
2022.
Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01167.
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Data
llzo_electronic … uctivity.tar.gz
application/gzip (417MB)
Creative Commons: Attribution 4.0
Creators
Alex Squires
University of Bath
Daniel Davies
Imperial College London
Benjamin Morgan
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
All data included in this dataset has been generated using the VASP DFT code. The methodology can be found in the associated paper.
Methodology link:
Squires, A. G., Davies, D. W., Kim, S., Scanlon, D. O., Walsh, A., and Morgan, B. J., 2022. Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles. Physical Review Materials, 6(8). Available from: https://doi.org/10.1103/physrevmaterials.6.085401.
The VASP Manual, n.d. Available from: https://www.vasp.at/wiki/index.php/The_VASP_Manual.
Funders
Faraday Institution
https://doi.org/10.13039/100017146
Faraday Institute Call - Multi-Scale Modelling
FIRG003
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
PhD Studentship
Royal Society
https://doi.org/10.13039/501100000288
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329
Royal Society
https://doi.org/10.13039/501100000288
Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes
URF\R\191006
Publication details
Publication date: 1 August 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01167
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1167
Related papers and books
Squires, A. G., Davies, D. W., Kim, S., Scanlon, D. O., Walsh, A., and Morgan, B. J., 2022. Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles. Physical Review Materials, 6(8). Available from: https://doi.org/10.1103/physrevmaterials.6.085401.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Alex Squires
Faculty of Science
Chemistry
