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

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

doi:10.1038/s41597-021-00936-5

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

Sci Data. 2021 Jun 11;8(1):153. doi: 10.1038/s41597-021-00936-5.

Authors

Yiming Chen¹, Chi Chen¹, Chen Zheng¹, Shyam Dwaraknath², Matthew K Horton², Jordi Cabana³, John Rehr⁴, John Vinson⁵, Alan Dozier⁶, Joshua J Kas⁴, Kristin A Persson^{7

8}, Shyue Ping Ong⁹

Affiliations

¹ Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA.
² Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
³ Department of Chemistry, University of Illinois at Chicago, Chicago, IL, 60607, USA.
⁴ Department of Physics, University of Washington, Seattle, WA, 98195, USA.
⁵ Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD, 20899, USA.
⁶ Health Effects Laboratory Division, National Institute for Occupational Safety and Health, Centers for Disease Control, Cincinnati, OH, 45226, USA.
⁷ Department of Materials Science and Engineering, University of California Berkeley, Berkeley, CA, 94720, USA.
⁸ Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.
⁹ Department of Nanoengineering, University of California San Diego, La Jolla, CA, 92093, USA. ongsp@eng.ucsd.edu.

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.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.
Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding