Database of ab initio L-edge X-ray absorption near edge structure
Open Access
- 11 June 2021
- journal article
- research article
- Published by Springer Science and Business Media LLC in Scientific Data
- Vol. 8 (1), 1-8
- https://doi.org/10.1038/s41597-021-00936-5
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.Funding Information
- National Science Foundation (1640899, 1640899, 1640899, 1640899, 1640899)
- Triton Shared Computing Cluster (TSCC) at University of California, San Diego
- U.S. Department of Energy (DE-AC02-05CH11231, DE-FG02-97ER45623, DE-FG02-97ER45623, DE-AC02-05CH11231)
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