High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials

• Published in: Scientific data 2017-01, Vol.4 (1), p.160134-160134, Article 160134
• Main Authors: Petousis, Ioannis, Mrdjenovich, David, Ballouz, Eric, Liu, Miao, Winston, Donald, Chen, Wei, Graf, Tanja, Schladt, Thomas D., Persson, Kristin A., Prinz, Fritz B.
• Format: Article
• Language: English
• Subjects: 639/301/1005/1007; 639/301/1034/1038; 639/4077/4079/4105; 639/638/563/979; 639/766/1130/2798; Data Descriptor; density functional theory; electronic and spintronic devices; electronic devices; electronic structure; Humanities and Social Sciences; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; MATERIALS SCIENCE; multidisciplinary; Science; supercapacitors
• ISSN: 2052-4463; 2052-4463
• DOI: 10.1038/sdata.2016.134

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 constitute the largest dielectric tensors database to date, containing 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. Design Type(s) data integration objective Measurement Type(s) electric susceptibility Technology Type(s) computational modeling technique Factor Type(s) Machine-accessible metadata file describing the reported data (ISA-Tab format)