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

Petousis, Ioannis; Mrdjenovich, David; Ballouz, Eric; Liu, Miao; Winston, Donald; Chen, Wei; Graf, Tanja; Schladt, Thomas D.; Persson, Kristin A.; Prinz, Fritz B.

doi:10.1038/sdata.2016.134

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

Journal Article · Tue Jan 31 00:00:00 EST 2017 · Scientific Data

DOI:https://doi.org/10.1038/sdata.2016.134· OSTI ID:1379698

Petousis, Ioannis ^[1]; Mrdjenovich, David ^[2]; Ballouz, Eric ^[3];

^[4]; Winston, Donald ^[4]; Chen, Wei ^[5]; Graf, Tanja ^[6]; Schladt, Thomas D. ^[6]; Persson, Kristin A. ^[2]; Prinz, Fritz B. ^[7]

Stanford Univ., CA (United States). Dept. of Materials Science and Engineering
Hearst Mining Memorial Building, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Stanford Univ., CA (United States). Dept. of Mechanical Engineering
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Mechanical, Materials and Aerospace Engineering
Volkswagen Group Research, Wolfsburg (Germany)
Stanford Univ., CA (United States). Dept. of Materials Science and Engineering,Dept. of Mechanical Engineering

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1379698

Journal Information:: Scientific Data, Vol. 4; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 113 works

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