High-throughput computational X-ray absorption spectroscopy
Scientific Data2018Vol. 5(1), pp. 180151–180151
Citations Over TimeTop 1% of 2018 papers
Kiran Mathew, Zheng Chen, Donny Winston, Chi Chen, Alan Dozier, J. J. Rehr, Shyue Ping Ong, Kristin A. Persson
Abstract
X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.
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