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

Year: 2021

Type: data-paper

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.

Source: Scientific Data

DOI: 10.1038/s41597-021-00936-5

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

Institutions: University of California San Diego, Lawrence Berkeley National Laboratory, University of Illinois Chicago, University of Washington, National Institute of Standards and Technology, Material Measurement Laboratory, National Institute for Occupational Safety and Health, Molecular Foundry, University of California, Berkeley

Language: English

Topic: X-ray Spectroscopy and Fluorescence Analysis

Subfield: Radiation

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,990

Funders: National Science Foundation, U.S. Department of Energy, Centers for Disease Control and Prevention, National Institute of Standards and Technology, Office of Science, University of California, San Diego, National Institute for Occupational Safety and Health, Basic Energy Sciences, Lawrence Berkeley National Laboratory

OpenAlex ID: W3166226714