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Palatinus, Lukas ; van Smaalen, Sander:
Incommensurate modulations made visible by the Maximum Entropy Method in superspace.
In: Zeitschrift für Kristallographie : Crystalline Materials.
Bd. 219
(2004)
Heft 11
.
- S. 719-729.
ISSN 2196-7105
DOI: https://doi.org/10.1524/zkri.219.11.719.52435
Abstract
This paper presents the application of the Maximum Entropy Method (MEM) to structure solution of incommensurately modulated structures within the superspace formalism. The basic principles of the MEM are outlined, and its generalization toward superspace is discussed. Possible problems in MEM reconstructions and their solutions are summarized. They include series-termination errors in the reconstructed electron density, the effect of insufficient constraints, and the effect of missing data. The use of the MEM in superspace is illustrated by three examples: the structure of the misfit-layer compound (LaS)1.14NbS2, the structure of the high-pressure phase III of bismuth, and the modulated structure of ammonium tetrafluoroberyllate. It is shown that the MEM is able to extract more information about the modulation functions than can be obtained by structure refinements. The MEM can also be used for the study of accurate charge densities of modulated structures. An illustration is given by the charge density of ammonium tetrafluoroberyllate.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften > Lehrstuhl Kristallographie > Lehrstuhl Kristallographie - Univ.-Prof. Dr. Sander van Smaalen Fakultäten Fakultäten > Fakultät für Mathematik, Physik und Informatik Fakultäten > Fakultät für Mathematik, Physik und Informatik > Fachgruppe Materialwissenschaften |
| Titel an der UBT entstanden: | Ja |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik > 530 Physik |
| Eingestellt am: | 17 Mär 2016 07:40 |
| Letzte Änderung: | 17 Mär 2016 07:40 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/31876 |