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Data from: High-throughput screening of inorganic compounds for dielectric and optical properties to enable the discovery of novel materials

Citation

Petousis, Ioannis et al. (2017), Data from: High-throughput screening of inorganic compounds for dielectric and optical properties to enable the discovery of novel materials, Dryad, Dataset, https://doi.org/10.5061/dryad.ph81h

Abstract

Dielectrics are an important class of materials that are ubiquitous in modern electronic applications. Even though their properties are important for the performance of devices, the number of compounds with known dielectric constant is on the order of a few hundred. Here, we use Density Functional Perturbation Theory as a way to screen for the dielectric constant and refractive index of materials in a fast and computationally efficient way. Our results form the largest database to date, containing the full dielectric tensor for 1,056 compounds. Details regarding the computational methodology and technical validation are presented along with the format of our publicly available data. In addition, we integrate our dataset with the Materials Project allowing users easy access to material properties. Finally, we explain how our dataset and calculation methodology can be used in the search for novel dielectric compounds.

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