Hexagonal $ABC$ as semiconducting ferroelectrics

Joseph W. Bennett; Kevin F. Garrity; Karin M. Rabe; David Vanderbilt

doi:10.1103/PhysRevLett.109.167602

Hexagonal $ABC$ as semiconducting ferroelectrics

Materials Science 2013-05-30 v1

Authors: Joseph W. Bennett , Kevin F. Garrity , Karin M. Rabe , David Vanderbilt

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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.

Keywords

electronic structure of materials

Cite

@article{arxiv.1206.4732,
  title  = {Hexagonal $ABC$ as semiconducting ferroelectrics},
  author = {Joseph W. Bennett and Kevin F. Garrity and Karin M. Rabe and David Vanderbilt},
  journal= {arXiv preprint arXiv:1206.4732},
  year   = {2013}
}

Comments

5 pages, 2 figures, 3 tables

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