Ferroaxial transitions in glaserite-type compounds; Database screening, phonon calculations, and experimental verification

山岸 茂直*; 林田 健志*; 三澤 龍介*; 木村 健太*; 萩原 雅人; 村田 智城*; 廣瀬 左京*; 木村 剛*

Chemistry of Materials, 35(2), p.747 - 754, 2023/01

https://doi.org/10.1021/acs.chemmater.2c03540

The so-called "ferroaxial transition" characterized by a rotational structural distortion that breaks a mirror symmetry has gained growing interest in terms of a new class of ferroic state in crystalline materials. RbFe(MoO) which belongs to glaserite-type compounds, X□;1 Y□;2 [M(TO], is one of the most representative materials showing a ferroaxial transition, i.e., ferroaxial materials. Considering a variety of glaserite-type compounds, we expect that they provide a good arena for ferroaxial materials. In this work, we explored new ferroaxial materials by formula-based screening using regular expression search and symmetry detection algorithm. As a result, we found that a glaserite-type compound, KZr(PO), is one of the promising candidates for ferroaxial materials. Experimentally, we demonstrate that KZr(P O) shows a ferroaxial transition at about 700 K, which is well explained by ab initio phonon calculations. The ferroaxial nature of KZr(PO) is further confirmed by the observation of its domain structures using a linear electrogyration effect, that is, optical rotation in proportion to an applied electric field. Our work provides an effective approach to exploring ferroaxial materials.