Database of ab initio L-edge X-ray absorption near edge structure

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 mor...

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Detalles Bibliográficos
Autores principales: Chen, Yiming, Chen, Chi, Zheng, Chen, Dwaraknath, Shyam, Horton, Matthew K., Cabana, Jordi, Rehr, John, Vinson, John, Dozier, Alan, Kas, Joshua J., Persson, Kristin A., Ong, Shyue Ping
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8196187/
https://www.ncbi.nlm.nih.gov/pubmed/34117266
http://dx.doi.org/10.1038/s41597-021-00936-5
Descripción
Sumario: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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