DFT2FEFFIT: a density-functional-theory-based structural toolkit to analyze EXAFS spectra

IF 5.2 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Applied Crystallography Pub Date : 2024-07-17 DOI:10.1107/s1600576724005454

Alain Manceau, Romain Brossier, Olivier Mathon, K. Lomachenko, Marius Retegan, P. Glatzel, S. Steinmann

引用次数: 0

Abstract

This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.

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DFT2FEFFIT：基于密度函数理论的结构工具包，用于分析 EXAFS 光谱

本文介绍了一种基于 Python 的程序 DFT2FEFFIT，用于将密度泛函理论结构模型计算出的理论扩展 X 射线吸收精细结构（EXAFS）光谱与实验 EXAFS 光谱进行回归。为了展示该软件的应用，我们重新审视了掺铈氟磷灰石 [Ca10(PO4)6F2]，将其作为传统多壳最小二乘法拟合 EXAFS 光谱难以分析的材料代表。该软件开源并可公开获取。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Applied Crystallography CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.80

自引率

3.30%

发文量

178

期刊介绍： Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.