Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles"

1167 37 16192 2 53982 document 16192 llzo_electronic_conductivity.tar.gz application/gzip 65045debacf1daa6daad5b0bbb5bdfb2 MD5 417879044 2022-07-06 11:13:21 https://researchdata.bath.ac.uk/1167/1/llzo_electronic_conductivity.tar.gz 1167 1 1 application/gzip other en public cc_by

llzo_electronic_conductivity.tar.gz

data archive 9137 disk0/00/00/11/67 2022-10-21 14:07:03 2024-07-15 11:00:01 2022-10-28 13:46:27 data_collection show Squires Alex A.G.Squires@bath.ac.uk 0000-0001-6967-3690 University of Bath TRUE Davies Daniel d.w.davies@imperial.ac.uk 0000-0003-4094-5992 Imperial College London FALSE Morgan Benjamin B.J.Morgan@bath.ac.uk 0000-0002-3056-8233 University of Bath FALSE Dataset for "Low electronic conductivity of Li₇La₃Zr₂O₁₂ solid electrolytes from first principles" ED0080 dept_chem Density Functional Theory, Materials Modelling, Electronic Conducitivity, VASP 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. 2022-08-01 University of Bath public RightsHolder University of Bath Faraday Institution https://doi.org/10.13039/100017146 FIRG003 Faraday Institute Call - Multi-Scale Modelling Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 PhD Studentship Royal Society https://doi.org/10.13039/501100000288 UF130329 Dr B Morgan URF - Modelling Collective Lithium-Ion Dynamics in Battery Materials Royal Society https://doi.org/10.13039/501100000288 URF\R\191006 Computational Discovery of Conduction Mechanisms in Lithium-Ion Solid Electrolytes All data included in this dataset has been generated using the VASP DFT code. The methodology can be found in the associated paper. https://doi.org/10.1103/PhysRevMaterials.6.085401 https://www.vasp.at/wiki/index.php/The_VASP_Manual en 1 10.15125/BATH-01167 https://doi.org/10.1103/PhysRevMaterials.6.085401 pub open Dataset