Transport coefficients from first-principles calculations

Thomas J. Scheidemantel; Claudia Draxl; Timo Thonhauser; John V. Badding; Jorge O. Sofo

doi:10.1103/physrevb.68.125210

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 ${\mathrm{Bi}}_{2}{\mathrm{Te}}_{3}$ 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.

Keywords

Transport theoryDistribution (mathematics)Statistical physicsPhysicsElectronic structureMaterials scienceCondensed matter physicsMathematicsMathematical analysis

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Publication Info

Year: 2003
Type: article
Volume: 68
Issue: 12
Citations: 774
Access: Closed

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APA Style

                            
                                
                                    Thomas J. Scheidemantel, 
                                
                                    Claudia Draxl, 
                                
                                    Timo Thonhauser
                                
                                et al.
                            
                            (2003). 
                            Transport coefficients from first-principles calculations. 
                            Physical review. B, Condensed matter
                            , 68
                            (12)
                            .
                            https://doi.org/10.1103/physrevb.68.125210
                        

Identifiers

DOI: 10.1103/physrevb.68.125210