Transport coefficients from first-principles calculations

J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, John V. Badding, Jorge Osvaldo Sofo

Research output: Contribution to journalArticle

424 Citations (Scopus)

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

Fingerprint

Electron transport properties
Electronic structure
transport properties
Experiments
thermoelectric materials
electronic structure
electronics

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Scheidemantel, J. ; Ambrosch-Draxl, C. ; Thonhauser, T. ; Badding, John V. ; Sofo, Jorge Osvaldo. / Transport coefficients from first-principles calculations. In: Physical Review B - Condensed Matter and Materials Physics. 2003 ; Vol. 68, No. 12.
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Transport coefficients from first-principles calculations. / Scheidemantel, J.; Ambrosch-Draxl, C.; Thonhauser, T.; Badding, John V.; Sofo, Jorge Osvaldo.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 68, No. 12, 01.01.2003.

Research output: Contribution to journalArticle

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AU - Thonhauser, T.

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