Transport coefficients from first-principles calculations

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

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Abstract

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
Volume68
Issue number12
DOIs
StatePublished - Jan 1 2003

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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