Database of ab initio L-edge X-ray absorption near edge structure.
Journal
Scientific data
ISSN: 2052-4463
Titre abrégé: Sci Data
Pays: England
ID NLM: 101640192
Informations de publication
Date de publication:
11 06 2021
11 06 2021
Historique:
received:
06
01
2021
accepted:
28
04
2021
entrez:
12
6
2021
pubmed:
13
6
2021
medline:
13
6
2021
Statut:
epublish
Résumé
The L-edge X-ray Absorption Near Edge Structure (XANES) is widely used in the characterization of transition metal compounds. Here, we report the development of a database of computed L-edge XANES using the multiple scattering theory-based FEFF9 code. The initial release of the database contains more than 140,000 L-edge spectra for more than 22,000 structures generated using a high-throughput computational workflow. The data is disseminated through the Materials Project and addresses a critical need for L-edge XANES spectra among the research community.
Identifiants
pubmed: 34117266
doi: 10.1038/s41597-021-00936-5
pii: 10.1038/s41597-021-00936-5
pmc: PMC8196187
doi:
Types de publication
Journal Article
Research Support, U.S. Gov't, Non-P.H.S.
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
153Subventions
Organisme : National Science Foundation (NSF)
ID : 1640899
Organisme : National Science Foundation (NSF)
ID : 1640899
Organisme : National Science Foundation (NSF)
ID : 1640899
Organisme : National Science Foundation (NSF)
ID : 1640899
Organisme : National Science Foundation (NSF)
ID : 1640899
Organisme : U.S. Department of Energy (DOE)
ID : DE-AC02-05CH11231
Organisme : U.S. Department of Energy (DOE)
ID : DE-FG02-97ER45623
Organisme : U.S. Department of Energy (DOE)
ID : DE-FG02-97ER45623
Organisme : U.S. Department of Energy (DOE)
ID : DE-AC02-05CH11231
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