title: High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.
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 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.
authors.affiliation: Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA.
authors.forename: Ioannis
authors.initials: I
authors.lastname: Petousis
authors.affiliation: Department of Materials Science and Engineering, Hearst Mining Memorial Building, Berkeley, California 94720, USA.
authors.forename: David
authors.initials: D
authors.lastname: Mrdjenovich
authors.affiliation: Department of Mechanical Engineering, Stanford University, Stanford, California 94305, USA.
authors.forename: Eric
authors.initials: E
authors.lastname: Ballouz
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720, USA.
authors.forename: Miao
authors.identifier: 0000-0002-1843-9519
authors.initials: M
authors.lastname: Liu
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720, USA.
authors.forename: Donald
authors.initials: D
authors.lastname: Winston
authors.affiliation: Lawrence Berkeley National Laboratory, 1 Cyclotron Rd, Berkeley, California 94720, USA.|Department of Mechanical, Materials and Aerospace Engineering, Illinois Institute of Technology, Chicago, Illinois 60616, USA.
authors.forename: Wei
authors.initials: W
authors.lastname: Chen
authors.affiliation: Volkswagen Group Research, Berliner Ring 2, Wolfsburg 38840, Germany.
authors.forename: Tanja
authors.initials: T
authors.lastname: Graf
authors.affiliation: Volkswagen Group Research, Berliner Ring 2, Wolfsburg 38840, Germany.
authors.forename: Thomas D
authors.initials: TD
authors.lastname: Schladt
authors.affiliation: Department of Materials Science and Engineering, Hearst Mining Memorial Building, Berkeley, California 94720, USA.
authors.forename: Kristin A
authors.initials: KA
authors.lastname: Persson
authors.affiliation: Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA.|Department of Mechanical Engineering, Stanford University, Stanford, California 94305, USA.
authors.forename: Fritz B
authors.initials: FB
authors.lastname: Prinz