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A profile refinement method for nuclear and magnetic structures
Author(s) -
Rietveld H. M.
Publication year - 1969
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889869006558
Subject(s) - simple (philosophy) , code (set theory) , neutron , quadratic equation , computational physics , diagram , materials science , computer science , algorithm , physics , mathematics , nuclear physics , geometry , philosophy , set (abstract data type) , epistemology , database , programming language
A structure refinement method is described which does not use integrated neutron powder intensities, single or overlapping, but employs directly the profile intensities obtained from step‐scanning measurements of the powder diagram. Nuclear as well as magnetic structures can be refined, the latter only when their magnetic unit cell is equal to, or a multiple of, the nuclear cell. The least‐squares refinement procedure allows, with a simple code, the introduction of linear or quadratic constraints between the parameters.