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

Yiming Chen, Chi Chen, Chen Zheng, , , , John Rehr, , Alan Dozier, Joshua J. Kas,
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Published: 11 June 2021
Scientific Data , Volume 8, pp 1-8; doi:10.1038/s41597-021-00936-5

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.
Keywords: Characterization and analytical techniques / Computational methods / Science / Humanities and Social Sciences / multidisciplinary

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