Chen, Y.
, Chen, C.
, Zheng, C.
, Dwaraknath, S.
, Horton, M.
, Cabana, J.
, Rehr, J.
, Vinson, J.
, Dozier, A.
, Persson, K.
and Ong, S.
(2021),
Database of Ab Initio L-edge X-ray Absorption Near Edge Structure, Scientific Data, [online], https://doi.org/10.1038/s41597-021-00936-5, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=931677
(Accessed October 24, 2025)
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Database of Ab Initio L-edge X-ray Absorption Near Edge Structure
Published
Author(s)
Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John J. Rehr, , Alan K. Dozier, Kristin A. Persson, Shyue P. Ong
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.Citation
Scientific Data
Volume
8
Pub Type
Journals
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Created June 11, 2021, Updated January 26, 2023