Abstract
Traditional ferroelectrics are limited by Neumann's principle, which confines exploration of ferroelectrics within polar point groups. Our recent work [Ji etal., Nat. Commun. 15, 135 (2024)NCAOBW2041-172310.1038/s41467-023-44453-y] proposes the concept of fractional quantum ferroelectricity (FQFE) that extends the playground of ferroelectricity to nonpolar point groups. Here, we apply group theory and introduce an efficient symmetry strategy to identify FQFE candidates. Integrated with a high-throughput screening scheme, we go through 171 527 materials and identify 221 potential FQFE candidates, which are already experimentally synthesized. In addition, we point out for the first time that the essence of FQFE is fractional atomic displacements with respect to lattice vectors, which can actually result in both fractional (type I) and integer (type II) quantized polarization, respectively. Through performing first-principles calculations, we verify the symmetry-predicted switchable FQFE properties in bulk AlAgS_{2} and monolayer HgI_{2}. Notably, AlAgS_{2} exhibits an ultralow switching barrier of 22 meV/f.u. and interlocked in-plane/out-of-plane polarization, while HgI_{2} displays large spontaneous polarization of 42 μC/cm^{2}. Our findings not only advance the understanding on FQFE, but also offer guidance for experimental exploration and design of novel ferroelectric materials.
Published Version
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