Rational-design approach reveals new high-performance ferroelectric materials for applications, suggesting future research directions.
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.
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Bennett et al. (2012) studied this question.
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