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The World's Largest Database of Piezoelectric Properties

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Visualization of the piezoelectric tensor: directional dependence of longitudinal piezoelectric constant in an orthorhombic compound (point group mm2)

Scientific Achievement
Used first-principles calculations to compute piezoelectric tensors for nearly 1000 compounds, thereby increasing the available data for this property by an order of magnitude.

Significance and Impact
Provides new open-access data; indicates what structures and elements may be important for developing novel materials with strong piezoelectric properties.

Research Details

  • Piezoelectric materials are important in applications requiring coupling between electrical fields and mechanical strain
  • This work used high-throughput calculations to compute piezoelectric tensors using resources at NERSC
  • Certain structures of elements give rise to large piezoelectric responses; the larger the response, the better the performance
  • Results are compared to experimental data to establish accuracy
  • Found new non-Pb containing materials with high piezoelectric response; these are anticipated to guide discovery of novel functional materials.

M de Jong, W Chen, H Geerlings, M Asta, & K Persson. Scientific Data 2, 150053 (2015)