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A new protocol for the determination of magnetic structures using simulated annealing and representational analysis (SARAh)

Wills, AS; (2000) A new protocol for the determination of magnetic structures using simulated annealing and representational analysis (SARAh). PHYSICA B-CONDENSED MATTER , 276 680 - 681.

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Abstract

The determination of magnetic structures from neutron diffraction data is often carried out by trial and error. Much time is wasted in the examination of structures that are in fact symmetry forbidden. The technique of representation analysis (RA) uses simple matrix calculations to provide model magnetic structures that can arise from a second-order phase transition, but has fallen into misuse because of its tedious nature. New Windows-based code performs these calculations automatically, integration with refinement packages based on simulated annealing (SA) algorithms allows these models to be fitted against diffraction data. Combination of simulated annealing and representation analysis creates a powerful new protocol for the determination of magnetic structures. (C) 2000 Elsevier Science B.V. All rights reserved.

Type:Article
Title:A new protocol for the determination of magnetic structures using simulated annealing and representational analysis (SARAh)
Location:BUDAPEST, HUNGARY
Keywords:magnetic order, Monte carlo, computer modeling
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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