Effective mass and Fermi surface complexity factor from ab initio band structure calculations
(2017) N P J Computational Materials — Vol. 3, n° 1, p. 1-7 (2017)
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- Abstract
- The effective mass is a convenient descriptor of the electronic band structure used to characterize the density of states and electron transport based on a free electron model. While effective mass is an excellent first-order descriptor in real systems, the exact value can have several definitions, each of which describe a different aspect of electron transport. Here we use Boltzmann transport calculations applied to ab initio band structures to extract a density-of-states effective mass from the Seebeck Coefficient and an inertial mass from the electrical conductivity to characterize the band structure irrespective of the exact scattering mechanism. We identify a Fermi Surface Complexity Factor: N* vK* from the ratio of these two masses, which in simple cases depends on the number of Fermi surface pockets ðN*vÞ and their anisotropy K*, both of which are beneficial to high thermoelectric performance as exemplified by the high values found in PbTe. The Fermi Surface Complexity factor can be used in high-throughput search of promising thermoelectric materials.
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Citations
Gibbs, Z. M., Ricci, F., Li, G., Zhu, H., Persson, K., Ceder, G., Hautier, G., Jain, A., & Snyder, G. J. (2017). Effective mass and Fermi surface complexity factor from ab initio band structure calculations. N P J Computational Materials, 3(1), 1-7. https://doi.org/10.1038/s41524-017-0013-3 (Original work published 2017)