Hexagonal ABC Semiconductors as Ferroelectrics

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PhysRevLett.109.167602.pdf (306.79 KB)

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https://link.aps.org/doi/10.1103/PhysRevLett.109.167602

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https://doi.org/10.1103/PhysRevLett.109.167602.
 http://hdl.handle.net/11603/41727

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UMBC Chemistry & Biochemistry Department

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Author/Creator ORCID

https://orcid.org/0000-0002-7971-4772

Date

2012-10-18

Type of Work

journal articles
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Citation of Original Publication

Bennett, Joseph W., Kevin F. Garrity, Karin M. Rabe, and David Vanderbilt. “Hexagonal ABC Semiconductors as Ferroelectrics.” Physical Review Letters 109, no. 16 (2012): 167602. https://doi.org/10.1103/PhysRevLett.109.167602.

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Copyright 2012 American Physical Society

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UMBC High Performance Computing Facility (HPCF)

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.