Acta Crystallographica Section B

Structural Science

Volume 58, Part 6 (December 2002)

research papers

Acta Cryst. (2002). B58, 921-933 [ doi:10.1107/S0108768102012120 ]

Prediction of new displacive ferroelectrics through systematic pseudosymmetry search. Results for materials with Pba2 and Pmc2₁ symmetry

E. Kroumova, M. I. Aroyo and J. M. Perez-Mato

Abstract: Polar structures with pseudosymmetry related to a hypothetical non-polar configuration are considered as good candidates for ferroelectrics. Recently, a procedure has been developed for a systematic pseudosymmetry search among structures with a given space-group symmetry. The aim of this paper is the extension of the pseudosymmetry procedure to the case of structures with polar symmetry and its application in the search for new ferroelectrics. The results obtained by the generalized pseudosymmetry search among the compounds with symmetries Pba2 and Pmc2₁ listed in the Inorganic Crystal Structure Database are discussed. The calculations have been performed by the program PSEUDO, which forms part of the Bilbao Crystallographic Server (http://www.cryst.ehu.es). In addition, an empirical relation between the atomic displacements necessary to reach the non-polar structure and the transition temperature is proposed and compared with the Abrahams-Kurtz-Jamieson relation.

Keywords: ferroelectrics; pseudosymmetry search; transition temperature.


	PDF file (107.2 kbytes) Coordinates of the initial and the calculated high-symmetry structures

Notes:

To open or display or play some files, you may need to set your browser up to use the appropriate software. See the full list of file types for an explanation of the different file types and their related mime types and, where available links to sites from where the appropriate software may be obtained.

The download button will force most browsers to prompt for a file name to store the data on your hard disk.

Where possible, images are represented by thumbnails.