1.
J Appl Crystallogr
; 54(Pt 5): 1514-1520, 2021 Oct 01.
Artículo
en Inglés
| MEDLINE
| ID: mdl-34667453
RESUMEN
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.