Database of ab initio L-edge X-ray absorption near edge structure-Reference-Cited by-同舟云学术

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

Published:2021-06-11 Issue:1 Volume:8 Page:
ISSN:2052-4463
Container-title:Scientific Data
language:en
Short-container-title:Sci Data

Author:

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

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.

Funder

National Science Foundation

Triton Shared Computing Cluster (TSCC) at University of California, San Diego

U.S. Department of Energy

Publisher

Springer Science and Business Media LLC

Subject

Library and Information Sciences,Statistics, Probability and Uncertainty,Computer Science Applications,Education,Information Systems,Statistics and Probability

Link

http://www.nature.com/articles/s41597-021-00936-5.pdf

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