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

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:

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

Publication Date:: Tue Jan 31 00:00:00 EST 2017

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

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

OSTI Identifier:: 1379698

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Scientific Data

Additional Journal Information:: Journal Volume: 4; Journal ID: ISSN 2052-4463

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; density functional theory; electronic and spintronic devices; electronic devices; electronic structure; supercapacitors

Citation Formats


                    Petousis, Ioannis, Mrdjenovich, David, Ballouz, Eric, Liu, Miao, Winston, Donald, Chen, Wei, Graf, Tanja, Schladt, Thomas D., Persson, Kristin A., and Prinz, Fritz B. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.  United States: N. p., 2017. 
Web.  doi:10.1038/sdata.2016.134.

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                    Petousis, Ioannis, Mrdjenovich, David, Ballouz, Eric, Liu, Miao, Winston, Donald, Chen, Wei, Graf, Tanja, Schladt, Thomas D., Persson, Kristin A., & Prinz, Fritz B. High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials.  United States.  https://doi.org/10.1038/sdata.2016.134

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                    Petousis, Ioannis, Mrdjenovich, David, Ballouz, Eric, Liu, Miao, Winston, Donald, Chen, Wei, Graf, Tanja, Schladt, Thomas D., Persson, Kristin A., and Prinz, Fritz B. Tue .  
"High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials".  United States.  https://doi.org/10.1038/sdata.2016.134.  https://www.osti.gov/servlets/purl/1379698.

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@article{osti_1379698,

  title        = {High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials},

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

  abstractNote = {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.},

  doi          = {10.1038/sdata.2016.134},

  journal      = {Scientific Data},

  number       = ,

  volume       = 4,

  place        = {United States},

  year         = {Tue Jan 31 00:00:00 EST 2017},

  month        = {Tue Jan 31 00:00:00 EST 2017}

}

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