One of the central challenges in materials science is the design of functional and multifunctional materials, in which large responses are produced by applied fields and stresses. A rapidly developing paradigm for the rational design of such materials is based on the first-principles study of a large materials family, the perovskite oxides being the prototypical case. Specifically, first-principles calculations of structure and properties are used to explore the microscopic origins of the functional properties of interest and to search a large space of equilibrium and metastable phases to identify promising candidate systems. In this paper, we use a first-principles rational-design approach to demonstrate semiconducting half-Heusler compounds as a previously-unrecognized class of piezoelectric materials, and to provide guidance for the experimental realization and further investigation of high-performance materials suitable for practical applications.
Cite
@article{arxiv.1107.5078,
title = {Half-Heusler semiconductors as piezoelectrics},
author = {Anindya Roy and Joseph W. Bennett and Karin M. Rabe and David Vanderbilt},
journal= {arXiv preprint arXiv:1107.5078},
year = {2013}
}