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

Cesar Capillas; Emre Sururi Tasci; Gemma de la Flor; Danel Orobengoa; Juan Manuel Perez-Mato; Mois Ilia Aroyo

doi:10.1524/zkri.2011.1321

Published by De Gruyter (O) January 12, 2011

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

Cesar Capillas , Emre Sururi Tasci , Gemma de la Flor , Danel Orobengoa , Juan Manuel Perez-Mato and Mois Ilia Aroyo

From the journal Zeitschrift für Kristallographie - Crystalline Materials

https://doi.org/10.1524/zkri.2011.1321

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Abstract

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.

Keywords: Pseudosymmetry; Ferroelectrics; Space groups; Computer software

^* Correspondence address: Universidad del Pais Vasco, Fisica de la Materia Condensada, Apartado 644, 48080 Bilbao, Spanien, mois.aroyo@ehu.es

Published Online: 2011-01-12

Published in Print: 2011-02

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

Abstract

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