Symmetry Strategy for Rapid Discovery of Abundant Fractional Quantum Ferroelectrics

TL;DR

This paper introduces a symmetry-based strategy combined with high-throughput screening to identify fractional quantum ferroelectrics beyond traditional polar constraints, verified by first-principles calculations on specific materials.

Contribution

It develops an efficient symmetry approach to discover FQFE candidates in non-polar groups and validates the concept through computational analysis of real materials.

Findings

Identified 202 potential FQFE materials from over 170,000 candidates.

Verified switchable FQFE properties in bulk AlAgS2 and monolayer HgI2.

Demonstrated ultra-low switching barrier and large polarization in selected materials.

Abstract

Traditional ferroelectrics are limited by Neumann's principle, which confines exploration of ferroelectrics within polar point groups. Our recent work [Nat. Commun. 15, 135, (2024)] proposes the concept of fractional quantum ferroelectricity (FQFE) that extend the playground of ferroelectricity to non-polar 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 202 potential FQFE candidates, which are already experimentally synthesized. In addition, we point out 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 AlAgS2 and monolayer HgI2. Notably, AlAgS2 exhibits an ultra-low switching barrier of 23 meV/f.u. and interlocked in-plane/out-of-plane polarization, while HgI2 demonstrates large spontaneous polarization of 42 {\mu}C/cm2. Our findings not only advance the understanding on FQFE, but also offer guidance for experimental exploration and design of novel ferroelectric materials.