DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes

Dataset

Description

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.
Date made available19 Dec 2018
PublisherUniversity of Bath
Date of data production2017 - 2018

Cite this

Morgan, B. (Creator)(19 Dec 2018). DFT dataset: Impact of Anionic Vacancies on the Local and Electronic Structures of Iron-based Oxyfluoride Electrodes. University of Bath. 10.15125/BATH-00576