Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Database of Ab Initio L-edge X-ray Absorption Near Edge Structure

Published

Author(s)

Yiming Chen, Chi Chen, Chen Zheng, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, John J. Rehr, John Vinson, Alan K. Dozier, Kristin A. Persson, Shyue P. Ong

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.
Citation
Scientific Data
Volume
8

Citation

Chen, Y. , Chen, C. , Zheng, C. , Dwaraknath, S. , Horton, M. , Cabana, J. , Rehr, J. , Vinson, J. , Dozier, A. , Persson, K. and Ong, S. (2021), Database of Ab Initio L-edge X-ray Absorption Near Edge Structure, Scientific Data, [online], https://doi.org/10.1038/s41597-021-00936-5, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=931677 (Accessed January 17, 2022)
Created June 11, 2021, Updated October 14, 2021