Hexagonal $ABC$ as semiconducting ferroelectrics

TL;DR

This paper identifies a new class of ferroelectric materials with potential for practical applications using first-principles calculations on the LiGaGe structure type.

Contribution

It introduces a previously unrecognized class of ferroelectric materials in the $P63mc$ LiGaGe structure, supported by computational analysis.

Findings

Structural parameters and polarization values calculated for known and hypothetical materials.

Identification of ferroelectric well depths indicating potential for high-performance applications.

Guidance provided for experimental synthesis and further research.

Abstract

We use a first-principles rational-design approach to identify a previously-unrecognized class of ferroelectric materials in the $P63mc$ LiGaGe structure type. We calculate structural parameters, polarization and ferroelectric well depths both for reported and as-yet hypothetical representatives of this class. Our results provide guidance for the experimental realization and further investigation of high-performance materials suitable for practical applications.