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Zeitschrift für Kristallographie - Crystalline Materials

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Ed. by Antipov, Evgeny / Bismayer, Ulrich / Boldyreva, Elena V. / Huppertz, Hubert / Petrícek, Václav / Tiekink, E. R. T.

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Volume 231, Issue 5 (May 2016)

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Discontinuous modulation functions and their application for analysis of modulated structures with the computing system JANA2006

Václav Petříček
  • Corresponding author
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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  • De Gruyter OnlineGoogle Scholar
/ Václav Eigner
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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  • De Gruyter OnlineGoogle Scholar
/ Michal Dušek
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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/ Antonín Čejchan
  • Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic
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Published Online: 2016-03-16 | DOI: https://doi.org/10.1515/zkri-2015-1913

Abstract

Discontinuous modulation functions called crenel and saw-tooth have been developed for description and refinement of strongly modulated crystal structures with abrupt changes of modulation parameters. Although used for refinement of many modulated structures and mentioned in books on aperiodic crystals, technical details of such refinements have never been published and remained hidden in the source code of the refinement program Jana2006. In this article we explain how to recognize discontinuous modulations in a Fourier map and how to refine structures where crenel or saw-tooth functions are combined with additional secondary modulation. Three sets of functions suitable for such combination are presented: the traditional ortho-harmonics, and newly developed sets of Legendre polynomials and x-harmonics. Tiny differences between refinements based on particular function sets are demonstrated using simulated as well as existing modulated structures.

This article offers supplementary material which is provided at the end of the article.

Keywords: crystal structure analysis; Jana2006; modulated structures

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About the article

Corresponding author: Václav Petříček, Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Praha 8, Czech Republic, E-mail:


Received: 2015-11-07

Accepted: 2016-02-09

Published Online: 2016-03-16

Published in Print: 2016-05-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1515/zkri-2015-1913.

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