Dissemin is shutting down on January 1st, 2025

Published in

Nature Research, Scientific Data, 1(8), 2021

DOI: 10.1038/s41597-021-00936-5

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

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Preprint: archiving allowed
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Data provided by SHERPA/RoMEO

Abstract

AbstractThe 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.