Dataset

disordered_transition_metal_oxyfluorides_EA2021


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Name :
disordered_transition_metal_oxyfluorides_EA2021
Extended ID :
disordered_transition_metal_oxyfluorides_EA2021__Chang-Jorgensen-Loftager-Bhowmik-Lastra-Vegge__DS_k1k8iul6kgm2_0
ColabFit ID :
DS_k1k8iul6kgm2_0
Files :
colabfitspec.json
Description :
Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers. The NEB was performed with VASP, using projector augmented-wave (PAW) method to describe electron-ion interaction. The disordered rock salt cells were created using a 3 x 4 x 4 supercell containing 96 atoms (in case of no vacancies). PBE is used as XC functional while a rotationally invariant Hubbard U correction was applied to the d orbital of V with a U value of 3.25 eV.
Authors :
Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Loftager, Arghya Bhowmik, Juan María García Lastra, Tejs Vegge
DOI :
10.60732/ada99db2 https://commons.datacite.org/doi.org/10.60732/ada99db2 https://doi.datacite.org/dois/10.60732%2Fada99db2 https://doi.org/10.60732/ada99db2 Cite as: Chang, J. H., Jørgensen, P. B., Loftager, S., Bhowmik, A., Lastra, J. M. G., and Vegge, T. "disordered transition metal oxyfluorides EA2021." ColabFit, 2023. https://doi.org/10.60732/ada99db2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
233
Num. Atoms :
20,670
Downloads :
37
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
F (18.04%) Li (27.86%) O (36.07%) V (18.04%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
http://doi.org/10.1016/j.electacta.2021.138551
Data Source Link :
https://doi.org/10.24435/materialscloud:9v-3q
Configuration Sets by Name :
Configuration Sets by ID :
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