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DOE OSTI · 1787894

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

Chen, Yiming (ORCID:0000000215015550)·Chen, Chi (ORCID:0000000180087043)·Zheng, Chen·Dwaraknath, Shyam (ORCID:0000000302892607)·Horton, Matthew K. (ORCID:0000000177778871)·Cabana, Jordi (ORCID:0000000223535986)·Rehr, John·Vinson, John (ORCID:0000000276197060)·Dozier, Alan·Kas, Joshua J.·Persson, Kristin A.·Ong, Shyue Ping (ORCID:0000000157262587)
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Abstract

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.

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42 ENGINEERING75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYCharacterization and analytical techniquesComputational methodscomputational methods

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BibTeXRIS

Chen, Yiming (ORCID:0000000215015550), Chen, Chi (ORCID:0000000180087043), Zheng, Chen, Dwaraknath, Shyam (ORCID:0000000302892607), Horton, Matthew K. (ORCID:0000000177778871), Cabana, Jordi (ORCID:0000000223535986), Rehr, John, Vinson, John (ORCID:0000000276197060), Dozier, Alan, Kas, Joshua J., Persson, Kristin A., Ong, Shyue Ping (ORCID:0000000157262587). 2021-06-11. Database of ab initio L-edge X-ray absorption near edge structure. https://doi.org/10.1038/s41597-021-00936-5

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