Half-Heusler semiconductors as piezoelectrics

Details Half-Heusler semiconductors as piezoelectrics Half-Heusler semiconductors as piezoelectrics

2011-07-25

arxiv.org/abs/1107.5078v1

Physics

Condensed Matter

Materials Science

5 pages, 3 figues, 3 tables

Scientific paper

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.

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