Database of Ab Initio L-edge X-ray Absorption near Edge Structure

Yiming Chen; Chi Chen; Chen Zheng; Shyam Dwaraknath; Matthew K. Horton; Jordi Cabana; John Rehr; John Vinson; Alan Dozier; Joshua J. Kas; Kristin A. Persson; Shyue Ping Ong

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.