skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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.

Authors:
 [1];  [2];  [3];  [4];  [5];  [6];  [2];  [5]; ORCiD logo [3]
  1. California Inst. of Technology (CalTech), Pasadena, CA (United States)
  2. Univ. catholique de Louvain, Louvain-la-Neuve (Belgium)
  3. Northwestern Univ., Evanston, IL (United States)
  4. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  6. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1476581
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 1; Related Information: © 2017 The Author(s).; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Gibbs, Zachary M., Ricci, Francesco, Li, Guodong, Zhu, Hong, Persson, Kristin, Ceder, Gerbrand, Hautier, Geoffroy, Jain, Anubhav, and Snyder, G. Jeffrey. Effective mass and Fermi surface complexity factor from ab initio band structure calculations. United States: N. p., 2017. Web. doi:10.1038/s41524-017-0013-3.
Gibbs, Zachary M., Ricci, Francesco, Li, Guodong, Zhu, Hong, Persson, Kristin, Ceder, Gerbrand, Hautier, Geoffroy, Jain, Anubhav, & Snyder, G. Jeffrey. Effective mass and Fermi surface complexity factor from ab initio band structure calculations. United States. doi:10.1038/s41524-017-0013-3.
Gibbs, Zachary M., Ricci, Francesco, Li, Guodong, Zhu, Hong, Persson, Kristin, Ceder, Gerbrand, Hautier, Geoffroy, Jain, Anubhav, and Snyder, G. Jeffrey. Thu . "Effective mass and Fermi surface complexity factor from ab initio band structure calculations". United States. doi:10.1038/s41524-017-0013-3. https://www.osti.gov/servlets/purl/1476581.
@article{osti_1476581,
title = {Effective mass and Fermi surface complexity factor from ab initio band structure calculations},
author = {Gibbs, Zachary M. and Ricci, Francesco and Li, Guodong and Zhu, Hong and Persson, Kristin and Ceder, Gerbrand and Hautier, Geoffroy and Jain, Anubhav and Snyder, G. Jeffrey},
abstractNote = {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.},
doi = {10.1038/s41524-017-0013-3},
journal = {npj Computational Materials},
number = 1,
volume = 3,
place = {United States},
year = {Thu Feb 23 00:00:00 EST 2017},
month = {Thu Feb 23 00:00:00 EST 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

Band parameters for III�V compound semiconductors and their alloys
journal, June 2001

  • Vurgaftman, I.; Meyer, J. R.; Ram-Mohan, L. R.
  • Journal of Applied Physics, Vol. 89, Issue 11, p. 5815-5875
  • DOI: 10.1063/1.1368156

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Heavily Doped p-Type PbSe with High Thermoelectric Performance: An Alternative for PbTe
journal, February 2011

  • Wang, Heng; Pei, Yanzhong; LaLonde, Aaron D.
  • Advanced Materials, Vol. 23, Issue 11, p. 1366-1370
  • DOI: 10.1002/adma.201004200