@article{31680,
  author = {Zachary M Gibbs and Francesco Ricci and Guodong Li and Hong Zhu and Kristin A Persson and Gerbrand Ceder and Geoffroy Hautier and Anubhav Jain and G. G Jeffrey Snyder},
  title = {Effective mass and Fermi surface complexity factor from ab initio band structure calculations},
  abstract = {<p>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</p>},
  year = {2017},
  journal = {npj Computational Materials},
  volume = {3},
  month = {02/2017},
  doi = {10.1038/s41524-017-0013-3},
  language = {eng},
}