期刊
SCIENTIFIC DATA
卷 8, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s41597-021-00936-5
关键词
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资金
- National Science Foundation (NSF) [1640899]
- NSF DIBBS
- U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231]
- DOE Office of Science BES Grant [DE-FG02-97ER45623]
- Direct For Computer & Info Scie & Enginr [1640899] Funding Source: National Science Foundation
- Office of Advanced Cyberinfrastructure (OAC) [1640899] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-FG02-97ER45623] Funding Source: U.S. Department of Energy (DOE)
The study reports the development of a database of computed L-edge XANES using FEFF9 code based on multiple scattering theory, aiming to address the research community's need for L-edge XANES spectra.
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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