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.

Keywords:
Density Functional Theory, Materials Modelling, Electronic Conducitivity, VASP
Subjects:

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

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 Institute Call - Multi-Scale Modelling
FIRG003

Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266

PhD Studentship

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

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

Departments:

Faculty of Science
Chemistry