Modulation functions of aperiodic crystals by the maximum entropy method in superspace

Title data

van Smaalen, Sander ; Li, Liang:
Modulation functions of aperiodic crystals by the maximum entropy method in superspace.
In: Physica Scripta. Vol. 79 (2009) Issue 4 . - No. 048305.
ISSN 1402-4896
DOI: https://doi.org/10.1088/0031-8949/79/04/048305

Official URL:

Abstract in another language

The maximum entropy method (MEM) can be used to determine the electron density in the unit cell of periodic crystals from phased x-ray diffraction data. As a straightforward extension of this method, the MEM formalism can be applied to the generalized electron density in the unit cell of superspace describing the structures of aperiodic crystals. The principles of the MEM are discussed as they need to be modified for the application of the MEM to generalised electron densities in (3+ d )-dimensional superspace ( d is an integer). A critical discussion is given of the potential of the MEM for the determination of modulation functions of incommensurately modulated crystals and composite crystals as well as for the determination of atomic occupation domains of quasicrystals.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	10 Aug 2015 10:36
Last Modified:	30 Aug 2022 10:40
URI:	https://eref.uni-bayreuth.de/id/eprint/17855