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Title: An ab initio electronic transport database for inorganic materials

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.
Authors:
 [1] ;  [2] ;  [3] ;  [3] ; ORCiD logo [1] ;  [4] ;  [1]
  1. Univ. catholique de Louvain, Louvain-la-Neuve (Belgium)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Illinois Institute of Technology, Chicago, IL (United States)
  3. Northwestern Univ., Evanston, IL (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
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
OSTI Identifier:
1398997

Ricci, Francesco, Chen, Wei, Aydemir, Umut, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, and Hautier, Geoffroy. An ab initio electronic transport database for inorganic materials. United States: N. p., Web. doi:10.1038/sdata.2017.85.
Ricci, Francesco, Chen, Wei, Aydemir, Umut, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, & Hautier, Geoffroy. An ab initio electronic transport database for inorganic materials. United States. doi:10.1038/sdata.2017.85.
Ricci, Francesco, Chen, Wei, Aydemir, Umut, Snyder, G. Jeffrey, Rignanese, Gian-Marco, Jain, Anubhav, and Hautier, Geoffroy. 2017. "An ab initio electronic transport database for inorganic materials". United States. doi:10.1038/sdata.2017.85. https://www.osti.gov/servlets/purl/1398997.
@article{osti_1398997,
title = {An ab initio electronic transport database for inorganic materials},
author = {Ricci, Francesco and Chen, Wei and Aydemir, Umut and Snyder, G. Jeffrey and Rignanese, Gian-Marco and Jain, Anubhav and Hautier, Geoffroy},
abstractNote = {Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material’s band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. In conclusion, our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.},
doi = {10.1038/sdata.2017.85},
journal = {Scientific Data},
number = ,
volume = 4,
place = {United States},
year = {2017},
month = {7}
}