TL;DR
diffpy.mpdf is an open-source Python package that simplifies magnetic pair distribution function analysis by enabling modeling and fitting of magnetic structures alongside atomic data, demonstrated on various magnetic materials.
Contribution
It introduces a user-friendly Python tool for magnetic PDF analysis, integrating magnetic and atomic structure modeling within the DiffPy suite.
Findings
Successfully models magnetic structures of MnO, MnTe, and MnSb.
Enables joint refinement of atomic and magnetic PDFs.
Provides a practical tool for magnetic structure analysis in materials science.
Abstract
The open-source python package diffpy.mpdf, part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package builds on existing libraries in the DiffPy suite to allow users to create models of magnetic structures and calculate corresponding one-dimensional and three-dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic PDF data for joint refinements of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet.
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