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Updated: Dec 26, 2025
Influence of Hybrid Perovskite Fabrication Methods on Film Formation, Electronic Structure, and Solar Cell Performance
Published on: February 27, 2017
Generation of low-symmetry perovskite structures forab initiocomputation
1School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, People's Republic of China.
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Ion displacements are the fundamental cause of ferroelectricity in perovskites. By properly shifting ions,ab initiocomputations have been extensively used to investigate the properties of perovskites in various structural phases. In addition to the relatively simple ion displacements, perovskites have another type of structural distortion known as antiferrodistortion or oxygen octahedron tilting. The interplay between these two types of distortions have generated abundant structural phases that can be tedious to prepare forab initiocomputation, especially for large supercells. Here, we design and implement a computer program to facilitate the generation of distorted perovskite structures, which can be readily used forab initiocomputation to gain further insight into the perovskite of a given structural phase.
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