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DIFFPY.MPDF: Open-source software for magnetic pair distribution function analysis

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arxiv 2301.00133 v1 pith:VAKFULHM submitted 2022-12-31 cond-mat.mtrl-sci

Benjamin A. Frandsen , Parker K. Hamilton , Jacob A. Christensen , Eric Stubben , Simon J. L. Billinge This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords mpdfdiffpymagneticanalysisdistributionfunctionpairatomic
verification ladder T0 review T1 audit T2 compute T3 formal
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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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