Data from: A database to enable discovery and design of piezoelectric materials

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.