diffpy.mpdf: open‐source software for magnetic pair distribution function analysis

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 us...

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Bibliographic Details
Published in:Journal of applied crystallography 2022-10, Vol.55 (5), p.1377-1382
Main Authors: Frandsen, Benjamin A., Hamilton, Parker K., Christensen, Jacob A., Stubben, Eric, Billinge, Simon J. L.
Format: Article
Language:English
Subjects:
Antiferromagnetism
Atomic structure
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Distribution functions
Ferromagnetism
Function analysis
magnetic pair distribution function
Magnetic structure
magnetism
MATERIALS SCIENCE
neutron scattering
Open source software
pair distribution function
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Summary: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‐ and three‐dimensional mPDF patterns. diffpy.mpdf can be used to perform fits to mPDF data either in isolation or in combination with atomic pair distribution function data for joint refinement of the atomic and magnetic structure. Examples are given using MnO and MnTe as representative antiferromagnetic compounds and MnSb as a representative ferromagnet. Introduced here is the open‐source software package diffpy.mpdf for magnetic pair distribution function analysis. Written in Python and part of the DiffPy suite for diffraction and pair distribution function analysis, this package allows users to build magnetic structures, calculate one‐ and three‐dimensional magnetic pair distribution function patterns, and perform fits to magnetic pair distribution function data.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S1600576722007257