Research output per year
Research output per year
Description
This dataset contains the DFT calculations used in the paper "Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO". This consists of three constituent parts: cluster expansion training calculations, relaxation of large shells, and Wannierisaton analysis of structures of interest. These calculations feed into an additional python workflow which is located on GitHub and is associated with the DOI 10.5281/zenodo.7828910 (see data link below).
| Date made available | 12 Apr 2023 |
|---|---|
| Publisher | University of Bath |
Research output
- 1 Article
-
Anion-polarisation–directed short-range-order in antiperovskite Li2FeSO
Coles, S., Falkowski, V., Geddes, H., Pérez, G., Booth, S., Squires, A., O'Rourke, C., McColl, K., Goodwin, A., Cussen, S., Clarke, S., Saiful Islam, M. & Morgan, B., 12 Apr 2023, (E-pub ahead of print) In: Journal of Materials Chemistry A.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Downloads (Pure)
Projects
- 2 Finished
-
GW4 ISAMBARD2 EPSRC Tier-2 High Performance Computing Services
Engineering and Physical Sciences Research Council
1/11/21 → 31/03/22
Project: Research council
-
Faraday Institution - - Multi-scale modelling - follow on funding
Morgan, B. & Islam, S.
Engineering and Physical Sciences Research Council
1/04/21 → 31/03/23
Project: Research council