Transport coefficients from first-principles calculations

J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, V. Badding, O. Sofo

Research output: Contribution to journalArticlepeer-review

674 Scopus citations


We present a method of modeling transport coefficients from first-principles calculations. We introduce the transport distribution that contains all electronic information and from which transport coefficients can easily be calculated. We use this method to analyze Bi2Te3 and calculate its transport coefficients for a comparison with experiment. The transport distribution gives an improved insight into the relationship between transport properties and electronic structure and is a valuable tool in the search for improved thermoelectric materials.

Original languageEnglish (US)
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number12
StatePublished - 2003

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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