Symmetry and polarity of antiphase boundaries in PbZrO$_3$

TL;DR

This paper compares two theoretical approaches to analyze the polar properties of antiphase boundaries in PbZrO$_3$, demonstrating that the layer group method reveals microscopic features consistent with experiments, unlike the traditional free energy approach.

Contribution

It introduces and systematically develops a layer group approach for analyzing APBs, providing microscopic insights and explaining experimental observations in PbZrO$_3$.

Findings

Layer group approach reveals microscopic APB properties.

Polar APB structures predicted at specific unit cell positions.

The approach explains experimentally observed polar APBs in PbZrO$_3$.

Abstract

The polar properties of antiphase boundaries (APBs) in PbZrO$_3$ are analyzed in detail using a recently developed layer group approach in order parameter space and compared with the results from Landau-Ginzburg free energy description. It is shown that the former approach reveals the microscopic APBs' properties, and predicts polar APB structures at particular positions inside the unit cell, which agree very well with recent experimental obsevations [Wei, et.~al. \cite{Wei2014,Wei2015}]. The systematic usage of the method is developed. In contrast with it the commonly used free energy description obscures the microscopic features but still can reflect the macroscopic properties of the APBs by taking into account the bilinear coupling of polarization and order parameter gradients. The relation between the layer group approach and the Landau-Ginzburg free energy description is discussed and two mechanisms of polarization switching inside the APBs are distinguished. It is illustrated that the polar APBs observed in PbZrO$_3$ are consistently and naturally explained by the layer group approach. This analysis is expected to have a significant impact also in other materials.