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High-throughput computational X-ray absorption spectroscopy.

ABSTRACT: 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.

SUBMITTER: Mathew K

PROVIDER: S-EPMC6067047 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature

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High-throughput computational X-ray absorption spectroscopy.

Mathew Kiran K Zheng Chen C Winston Donald D Chen Chi C Dozier Alan A Rehr John J JJ Ong Shyue Ping SP Persson Kristin A KA

Scientific data 20180731

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 Pro ...[more]

PMID: 30063226

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