A new computer tool at the Bilbao Crystallographic Server to detect and characterize pseudosymmetry
A new computer tool at the Bilbao Crystallographic Server to detect and characterize pseudosymmetry
复制标题
DOI：
10.1524/zkri.2011.1321
复制
发表时间：
2011-01-01
影响因子：
1.2
通讯作者：
Ilia Aroyo, Mois
中科院分区：
文献类型：
--
作者：
Capillas, Cesar;Sururi Tasci, Emre;Ilia Aroyo, Mois
新的铁电体可以通过考虑使用所谓的原子位移方法相对于更高对称性结构的伪对称性的存在并研究给定结构的空间群的最小超群来预测。这种分析可以使用毕尔巴鄂晶体学服务器上的新版计算机程序PSEUDO进行。在定义了伪对称性的检测和量化的程序后，我们提出了新的程序，说明了它的使用与工作的情况下，极性结构的文献中已知的或报告为可能的铁电体。
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.