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High-Throughput Screening of Inorganic Compounds for the Discovery of Novel Dielectric and Optical Materials

Gaussian kernel density estimates of the polycrystalline dielectric constant for various crystal systems from over 1,000 dielectric tensor calculations. The violin diagrams are separated into electronic and ionic components.

Scientific Achievement
Created the largest data set of calculated complete dielectric properties using high throughput first principles-modeling.

Significance and Impact
The largest dielectric tensors database to date was made accessible online to researchers and industry worldwide working on numerous applications in modern electronics.

Research Details

  • Density Functional Perturbation Theory was used to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way.
  • Results constitute the largest dielectric tensors database to date, containing 1,056 compounds.
  • Database is made available online at www.materialsproject.org, updated regularly and is expected to speed up the design process of new materials with target dielectric properties.

Ioannis Petousis, David Mrdjenovich, Eric Ballouz, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, Fritz B. Prinz, Scientific Data. 4 160134 (2017) DOI: 10.1038/sdata.2016.134