DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes
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下载链接：
https://researchdata.bath.ac.uk/id/eprint/576
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资源简介：
This dataset contain the supporting density functional theory (DFT) data and analysis for the paper "Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes".
It contains inputs and outputs for a series of DFT calculations on anion-substituted HTB-structured FeF3. All calculations were performed using VASP (Vienna Ab-initio Simulation Package).
The dataset includes a snakemake workflow for automated processing and plotting of projected densities-of-states and absorption coefficient data.
提供机构：
University of Bath
创建时间：
2019-01-24
