Hexagonal ABC Semiconductors as Ferroelectrics.

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. [ABSTRACT FROM AUTHOR]