Effective mass and Fermi surface complexity factor from ab initio band structure calculations

Zachary M. Gibbs, Francesco Ricci, Guodong Li, Hong Zhu, Kristin Persson, Gerbrand Ceder, Geoffroy Hautier, Anubhav Jain, G. Jeffrey Snyder*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

55 Scopus citations

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 (N∗v) 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.

Original languageEnglish (US)
Article number8
Journalnpj Computational Materials
Volume3
Issue number1
DOIs
StatePublished - Dec 1 2017

ASJC Scopus subject areas

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

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