Symmetry and polarity of antiphase boundaries in PbZrO<sub>3</sub>

Author(s): I. Rychetsky, W. Schranz, A. Tröster
Abstract: The polar properties of antiphase boundaries (APBs) in PbZrO₃ are analyzed in detail using a recently developed layer group approach in order parameter (OP) space and compared with the results from Landau-Ginzburg free energy description. It is shown that the former approach reveals the properties of the microscopic APBs and predicts polar APB structures at particular positions inside the unit cell, which agree very well with recent experimental observations [Wei , Nat. Commun. 5, 3031 (2014)2041-172310.1038/ncomms4031, Wei , Mater. Res. Bull. 62, 101 (2015)MRBUAC0025-540810.1016/j.materresbull.2014.11.024]. 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 considering the bilinear coupling of polarization and OP 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 PbZrO₃ are consistently and naturally explained by the layer group approach. This analysis is expected to have a significant impact also in other materials.
Organisation(s): Physics of Functional Materials, Computational and Soft Matter Physics
External organisation(s): Czech Academy of Sciences
Journal: Physical Review B
Volume: 104
No. of pages: 11
ISSN: 2469-9950
DOI: https://doi.org/10.1103/PhysRevB.104.224107
Publication date: 12-2021
Peer reviewed: Yes
Austrian Fields of Science 2012: 103015 Condensed matter
Keywords
ASJC Scopus subject areas: Electronic, Optical and Magnetic Materials, Condensed Matter Physics
Portal url: https://ucris.univie.ac.at/portal/en/publications/symmetry-and-polarity-of-antiphase-boundaries-in-pbzro3(766f2ee8-42d8-43a1-917e-731022c78324).html