npj Computational Materials (Feb 2017)

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

DOI
https://doi.org/10.1038/s41524-017-0013-3
Journal volume & issue
Vol. 3, no. 1
pp. 1 – 7

Abstract

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Electronic materials: In search of the right mass A simple method for determining a material’s thermoelectric properties is developed by researchers in the United States and Belgium. Jeffrey Snyder from Northwestern University and his co-workers’ model could simplify the search for materials that efficiently generate electricity from waste heat. Even though the environment of an electron in a solid is very complex, the way an electron moves through a solid’s lattice of atoms can be treated as if it is moving in free space. However, because of the influence of its environment an effective mass, not its true mass, is used to model the movement of electrons and that material’s properties. But this effective-mass can be defined in several ways depending on which material property is being modeled. Snyder et al. determine that the ratio of two different effective masses, as computed from different electronic properties, could be a good method to identify novel thermoelectric materials and can be associated with the “complexity” of the electronic structure.