Hexagonal $ABC$ as semiconducting ferroelectrics

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.

5 pages, 2 figures, 3 tables

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• Covalent bonding and the nature of band gaps in some half-Heusler compounds
• Half-Heusler semiconductors as piezoelectrics
• Post density functional theoretical studies of highly polar semiconductive Pb(Ti${}_{1-x}$Ni${}_x$)O${}_{3-x}$ solid solutions: The effects of cation arrangement on band gap
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• Searching for hexagonal analogues of the half-metallic half-Heusler XYZ compounds

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