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

• Published in: Physica. B, Condensed matter Vol. 276; pp. 680 - 681
• Main Author: Wills, A.S
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-03-2000
• Subjects: Computer modeling; Magnetic order; Monte carlo; Magnetic order; Computer modeling; Monte carlo
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/S0921-4526(99)01722-6

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.