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Ion displacements are the cause of the ferroelectricity in perovskites. Byproperly shifting ions, ab initio computations have been extensively used toinvestigate properties of perovsites in various structural phases. In additionto the relatively simple ion displacements, perovskites have another type ofstructural distortion known as antiferrodistortion or oxygen octahedrontilting. The interplay between these two types of distortions have generatedabundant structural phases that can be tedious to prepare for ab initiocomputation, especially for large supercells. Here, we design and implement acomputer program to facilitate the generation of distorted perovskitestructures, which can be readily used for ab initio computation to gain furtherinsight into the perovskite of a given structural phase.

Generation of low-symmetry perovskite structures for ab initio computation