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Sci Data. 2015 Sep 29;2:150053. doi: 10.1038/sdata.2015.53. eCollection 2015.

A database to enable discovery and design of piezoelectric materials.

Author information

1
Department of Materials Science and Engineering, University of California , Berkeley, California 94720, USA.
2
Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, USA ; Department of Mechanical, Materials and Aerospace Engineering, Illinois Institute of Technology , Berkeley, Chicago IL 60616, USA.
3
Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory , Berkeley, California 94720, USA.

Abstract

Piezoelectric materials are used in numerous applications requiring a coupling between electrical fields and mechanical strain. Despite the technological importance of this class of materials, for only a small fraction of all inorganic compounds which display compatible crystallographic symmetry, has piezoelectricity been characterized experimentally or computationally. In this work we employ first-principles calculations based on density functional perturbation theory to compute the piezoelectric tensors for nearly a thousand compounds, thereby increasing the available data for this property by more than an order of magnitude. The results are compared to select experimental data to establish the accuracy of the calculated properties. The details of the calculations are also presented, along with a description of the format of the database developed to make these computational results publicly available. In addition, the ways in which the database can be accessed and applied in materials development efforts are described.

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