Database of ab initio L-edge X-ray absorption near edge structure.
Sci Data
; 8(1): 153, 2021 06 11.
Article
en En
| MEDLINE
| ID: mdl-34117266
ABSTRACT
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.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Sci Data
Año:
2021
Tipo del documento:
Article
País de afiliación:
Estados Unidos