Polarity of translation boundaries in antiferroelectric PbZrO3

The polarity of translation boundaries (TBs) in antiferroelectric PbZrO3 is investigated. We show that previous experimentally reported polar property of RIII-1 type TB can be well approximated by a strain-free rigid model. Based on this, the modeling investigation suggests that there are two additional polar TBs, three antipolar-like TBs and one antipolar antiphase boundary. High-resolution scanning-transmission-electron-microscopy study reveals that the straight RIII-1 type TB can split into “sub-domains” with possible polarization reversal, suggesting the occurrence of ferroic orders at the TBs. In addition, dependence of morphology and density of the TBs on thermal treatments is discussed according to our results.