Joseph W. Bennett, Kevin F. Garrity, Karin M. Rabe, David Vanderbilt
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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http://arxiv.org/abs/1206.4732
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