Dataset for "Native Defects and their Doping Response in the Lithium Solid Electrolyte Li7La3Zr2O12"

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.

Subjects:

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

David O Scanlon
University College London; Hazara University; Diamond Light Source Ltd

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.

Documentation Files

llzo_data.md
text/plain (5kB)

Markdown readme for dataset

Funders

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

PhD Studentship

Faraday Institution

Faraday Institute Call - Multi-Scale Modelling
FIRG003

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

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

Materials Chemistry High End Computing Consortium
EP/L000202/1

Engineering and Physical Sciences Research Council (EPSRC)
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 (EPSRC)
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 articles

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), pp.1876-1886. Available from: https://doi.org/10.1021/acs.chemmater.9b04319.

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