Generation of low-symmetry perovskite structures for ab initio computation

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • D Wang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Article number315901
Number of pages10
Journal / PublicationJournal of Physics Condensed Matter
Volume32
Issue number31
Online published6 May 2020
Publication statusPublished - 22 Jul 2020

Abstract

Ion displacements are the fundamental cause of ferroelectricity in perovskites. By properly shifting ions, ab initio computations 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 for ab initio computation, 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 for ab initio computation to gain further insight into the perovskite of a given structural phase.

Research Area(s)

  • perovskite materials, structural distortion, ferroelectricity, ab initio calculation, symmetry

Citation Format(s)

Generation of low-symmetry perovskite structures for ab initio computation. / Xie, N; Zhang, J; Raza, S; Zhang, N; Chen, X; Wang, D.

In: Journal of Physics Condensed Matter, Vol. 32, No. 31, 315901, 22.07.2020.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review