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Data descriptor: An ab initio electronic transport database for inorganic materials

  • Francesco Ricci
  • , Wei Chen
  • , Umut Aydemir
  • , G. Jeffrey Snyder
  • , Gian Marco Rignanese
  • , Anubhav Jain
  • , Geoffroy Hautier
  • Université catholique de Louvain
  • Northwestern University
  • Lawrence Berkeley National Laboratory

Research output: Contribution to journalArticlepeer-review

191 Scopus citations

Abstract

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. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

Original languageEnglish
Article number170085
JournalScientific Data
Volume4
DOIs
StatePublished - Jul 4 2017

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