Abstract
We use a first-principles rational-design approach to demonstrate the potential of semiconducting half-Heusler compounds as a previously unrecognized class of piezoelectric materials. We perform a high-throughput scan of a large number of compounds, testing for insulating character and calculating structural, dielectric, and piezoelectric properties. Our results provide guidance for the experimental realization and characterization of high-performance materials in this class that may be suitable for practical applications.
- Received 4 August 2011
DOI:https://doi.org/10.1103/PhysRevLett.109.037602
© 2012 American Physical Society