The structure of planar defects in tilted perovskites

TL;DR

This paper introduces a mathematical framework using tensor descriptions to analyze the structure of planar defects in tilted perovskites, predicting local tilt systems at defects based on symmetry and continuity conditions.

Contribution

It develops a tensor-based mathematical model to describe octahedral tilts and predicts local tilt configurations at planar defects in tilted perovskites.

Findings

The framework relates octahedral deformations across boundaries.

Symmetry analysis determines the space group of tilted perovskites.

A method predicts local tilt systems at planar defects.

Abstract

A mathematical framework is developed to describe tilted perovskites using a tensor description of octahedral deformations. The continuity of octahedral tilts through the crystal is described using an operator which relates the deformations of adjacent octahedra; examination of the properties of this operator upon application of symmetry elements allows the space group of tilted perovskites to be obtained. It is shown that the condition of octahedral continuity across a planar defect such as an anti-phase boundary or domain wall necessarily leads to different octahedral tilting at the defect, and a method is given to predict the local tilt system which will occur in any given case. Planar boundaries in the rhombohedral R3c a-a-a- tilt system are considered as an example.