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

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:
 [1] ;  [2] ;  [3] ; ORCiD logo [4] ;  [4] ;  [5] ;  [6] ;  [6] ;  [2] ;  [7]
  1. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering
  2. Hearst Mining Memorial Building, Berkeley, CA (United States). Dept. of Materials Science and Engineering
  3. Stanford Univ., CA (United States). Dept. of Mechanical Engineering
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Mechanical, Materials and Aerospace Engineering
  6. Volkswagen Group Research, Wolfsburg (Germany)
  7. Stanford Univ., CA (United States). Dept. of Materials Science and Engineering,Dept. of Mechanical Engineering
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 4; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
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
OSTI Identifier:
1379698

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., Web. doi:10.1038/sdata.2016.134.
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. doi:10.1038/sdata.2016.134.
Petousis, Ioannis, Mrdjenovich, David, Ballouz, Eric, Liu, Miao, Winston, Donald, Chen, Wei, Graf, Tanja, Schladt, Thomas D., Persson, Kristin A., and Prinz, Fritz B.. 2017. "High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materials". United States. doi:10.1038/sdata.2016.134. https://www.osti.gov/servlets/purl/1379698.
@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 = {2017},
month = {1}
}

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