Transport coefficients from first-principles calculations
Thomas J. ScheidemantelDepartment of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, USAClaudia DraxlInstitut für Theoretische Physik, Universität Graz, Universitätsplatz 5, A-8010 Graz, AustriaTimo ThonhauserDepartment of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, USAJohn V. BaddingDepartment of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802, USAJorge O. SofoDepartment of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
2003en
ABI
Аннотация
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 ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ 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.
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