Database of ab initio L-edge X-ray absorption near edge structure
Yiming Chen, Chi Chen, Zheng Chen, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, J. J. Rehr, John Vinson, Alan Dozier, J. J. Kas, Kristin A. Persson, Shyue Ping 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.
Topics & Concepts
XANESEnhanced Data Rates for GSM EvolutionWorkflowAb initioSpectral lineDatabaseAbsorption (acoustics)Computer scienceMaterials scienceChemistryCrystallographyPhysicsArtificial intelligenceOrganic chemistryComposite materialAstronomyX-ray Spectroscopy and Fluorescence AnalysisMachine Learning in Materials ScienceX-ray Diffraction in Crystallography