Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12"
This dataset contains the computational data and analysis for the paper "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12". It includes input and output files for the density functional theory (DFT) calculations, performed using VASP. Data extraction relies on the vasppy Python module (https://github.com/bjmorgan/vasppy, https://doi.org/10.5281/zenodo.801663), available under the MIT licence.
Cite this dataset as:
Squires, A.,
Scanlon, D.,
Morgan, B.,
2019.
Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00691.
Export
Data
native_defects_in_llzo.tar.gz
application/gzip (3GB)
Creative Commons: Attribution-Share Alike 4.0
Creators
Alexander G Squires
University of Bath
David O Scanlon
University College London; Hazara University; Diamond Light Source
Benjamin Morgan
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
All calculations were performed using VASP. Input files for each calculation are contained within the dataset.
Data processing and preparation activities:
Relevant data were extracted using the included `vasppy_summary` script available as part of the `vasppy` Python module (https://github.com/bjmorgan/vasppy). Analysis of extracted data available at https://github.com/alexsquires/native_defects_in_llzo.
Methodology link:
Squires, A., Scanlon, D., and Morgan, B., 2019. Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12. American Chemical Society (ACS). Available from: https://doi.org/10.26434/chemrxiv.9031346.v3.
Documentation Files
llzo_data.md
text/plain (5kB)
Markdown readme for dataset
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
PhD Studentship
Faraday Institution
https://doi.org/10.13039/100017146
Faraday Institute Call - Multi-Scale Modelling
FIRG003
Royal Society
https://doi.org/10.13039/501100000288
Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials
UF130329
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Design and high throughput microwave synthesis of Li-ion battery materials
EP/N001982/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
(Iso)alloxazine incorporating electrodes as high-performance organic energy storage materials
EP/P00315X/1
Publication details
Publication date: 23 December 2019
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00691
URL for this record: https://researchdata.bath.ac.uk/id/eprint/691
Related papers and books
Squires, A. G., Scanlon, D. O., and Morgan, B. J., 2019. Native Defects and Their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12. Chemistry of Materials, 32(5), 1876-1886. Available from: https://doi.org/10.1021/acs.chemmater.9b04319.
Related datasets and code
Squires, A., and Morgan, B., 2019. Analysis for: Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12. GitHub. Available from: https://github.com/alexsquires/native_defects_in_llzo.
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
Chemistry
