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International Union of Crystallography, Journal of Applied Crystallography, 5(54), p. 1514-1520, 2021

DOI: 10.1107/s1600576721008499

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Symmetry-adapted pair distribution function analysis (SAPA): a novel approach to evaluating lattice dynamics and local distortions from total scattering data

Journal article published in 2021 by Tobias A. Bird ORCID, Anna Herlihy ORCID, Mark S. Senn ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

A novel symmetry-adapted pair distribution function analysis (SAPA) method for extracting information on local distortions from pair distribution function data is introduced. The implementation of SAPA is demonstrated in the TOPAS-Academic software using the freely available online software ISODISTORT, and scripts for converting the output from ISODISTORT to a SAPA input file for TOPAS are provided. Finally, two examples are provided to show how SAPA can evaluate the nature of both dynamic distortions in ScF3 and the distortions which act as an order parameter for the phase transitions in BaTiO3.