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Database of ab initio L-edge X-ray absorption near edge structure.

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.

SUBMITTER: Chen Y

PROVIDER: S-EPMC8196187 | biostudies-literature |

REPOSITORIES: biostudies-literature

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