文章基本信息

标题：High-throughput computational X-ray absorption spectroscopy
本地全文：下载
作者：Kiran Mathew ; Chen Zheng ; Donald Winston 等
期刊名称：Scientific Data
电子版ISSN：2052-4463
出版年度：2018
卷号：5
DOI：10.1038/sdata.2018.151
语种：English
出版社：Nature Publishing Group
摘要：X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.