At-a-Glance
MedeA®[1] Electronic Transport calculates the electronic contributions to the electric and thermal conductivity, the thermoelectric power, and related functions, as based on semiclassical Boltzmann theory.
Key Benefits
The early attempts at the end of the 19th century to understand the extraordinary transport properties of metals may be well regarded as the outset of solid state theory [2]. In particular, Drude’s theory of metals aimed at describing their high electrical and thermal conductivites [3], which about 50 years before, had been closely tied by the Wiedemann-Franz law. However, it was not before the advent of quantum theory that Sommerfeld was able to devise the first satisfactory theory of the solid state. Even around 100 years later, the calculation of transport properties remains a challenge, which is due in part to the close connection between the electronic and vibrational contributions to transport phenomena.
MedeA Electronic Transport captures the electronic contributions with the help of the semiclassical Boltzmann theory, where the electron dynamics are accounted for by classical equations of motion, while the electronic states and their velocities are taken from first-principles calculations [5] [6] [7].
As an example, the calculated electrical resistivities of several ordered and quasi-disordered structures of Cu1-xAuxalloys as taken from the literature, the cluster expansion as implemented in MedeA UNCLE, and MedeA’s builder of special quasirandom structures (SQS), respectively, and as displayed in the figure below, reveal a striking influence of the microscopic local environment of the atoms on the transport properties. In particular, the ordered structures show systematically reduced electrical resistivities, whereas the resistivities of the disordered structures form a dome, with a maximum at equal concentration of Cu and Au, which is in very good agreement with experimental findings.
MedeA Electronic Transport captures the electronic contributions with the help of the semiclassical Boltzmann theory.
The calculated Seebeck coefficient of Bi2Te3at room temperature is displayed in Figure 3 as a function of doping, as mimicked by rigid shifts of the chemical potential. It agrees well with the experimental values, which for the bulk material range from -250 μV/K (at an n-type doping concentration of 7.4 × 1018 cm-3) to +260 \(\mu V/K\) (at a p-type doping concentration of 4 × 1018 cm-3) [8] [9].
Learn more about MedeA Electronic Transport on Materials Design Application Notes:
Check out the closely related datasheet on MedeA Special Quasirandom Structures
[1] | MedeA and Materials Design are registered trademarks of Materials Design, Inc. |
[2] | N. W. Ashcroft and N. D. Mermin, “Solid State Physics”, (Holt, Rinehart and Winston, New York 1976) |
[3] | P. Drude, Annalen Phys. 306, 566 (1900) (DOI), ibid. 308, 369 (1900) (DOI) |
[4] | A. R. Mackintosh, Sci. Am. 209, 110 (1963) (DOI) |
[5] | T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo, Phys. Rev. B 68, 125210 (2003) (DOI) |
[6] | G. K. H. Madsen and D. J. Singh, Comp. Phys. Commun. 175, 67 (2006) (DOI) |
[7] | V. Eyert, Lect. Notes Phys. 849 (Springer, Berlin Heidelberg 2013) (DOI) |
[8] | R. Sehr and L. R. Testardi, J. Phys. Chem. Solids 23, 1219 (1962) (DOI) |
[9] | H. J. Goldsmid, (Springer, New York, 1964) (DOI) |
download: | pdf |
---|