High-throughput computational X-ray absorption spectroscopy

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption nea...

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Detalles Bibliográficos
Autores principales: Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, Persson, Kristin A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2018
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6067047/
https://www.ncbi.nlm.nih.gov/pubmed/30063226
http://dx.doi.org/10.1038/sdata.2018.151
Descripción
Sumario:X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.

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