On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

DOI

The dataset contains the result of 48 Nudged Elastic Band calculations of Li(2-x)VO2F diffusion barriers in the format of Atomic Simulation Environment (ASE) trajectories. 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. See more details in the paper.

Identifier
DOI https://doi.org/10.24435/materialscloud:9v-3q
Related Identifier https://doi.org/10.1016/j.electacta.2021.138551
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:nb-4d
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:842
Provenance
Creator Chang, Jin Hyun; Jørgensen, Peter Bjørn; Loftager, Simon; Bhowmik, Arghya; García Lastra, Juan María; Vegge, Tejs
Publisher Materials Cloud
Contributor Vegge, Tejs
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/x-python; text/markdown
Discipline Materials Science and Engineering