A new computer tool at the Bilbao Crystallographic Server to detect and characterize pseudosymmetry

Capillas C., Sururi Tasci E., de la Flor G., Orobengoa D., Manuel Perez-Mato J., Ilia Aroyo M.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS, cilt.226, sa.2, ss.186-196, 2011 (SCI-Expanded) identifier identifier

Özet

New ferroelectrics can be predicted by considering the existence of pseudosymmetry with respect to a higher symmetry structure using the so-called atomic displacement method and investigating the minimal super-groups of the given structure's space group. This analysis can be performed with the new version of the computer program PSEUDO, located at the Bilbao Crystallographic Server. After defining the procedures for the detection and quantification of pseudosymmetry, we present the new program, illustrating its use with worked cases of polar structures from the literature which are either known or reported as possible ferroelectrics.

New ferroelectrics can be predicted by considering the existence of pseudosymmetry with respect to a higher symmetry structure using the so-called atomic displacement method and investigating the minimal supergroups of the given structure’s space group. This analysis can be performed with the new version of the computer program PSEUDO, located at the Bilbao Crystallographic Server. After defining the procedures for the detection and quantification of pseudosymmetry, we present the new program, illustrating its use with worked cases of polar structures from the literature which are either known or reported as possible ferroelectrics.