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Title: 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.

 
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Award ID(s):
1640899
NSF-PAR ID:
10249079
Author(s) / Creator(s):
; ; ; ; ; ; ; ; ; ; ;
Publisher / Repository:
Nature Publishing Group
Date Published:
Journal Name:
Scientific Data
Volume:
8
Issue:
1
ISSN:
2052-4463
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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