Electronic properties of the Mg2Si thermoelectric material investigated by linear-response density-functional theory

P. Boulet*, M. J. Verstraete, J. P. Crocombette, M. Briki, M. C. Record

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

This paper presents Density-Functional Perturbation Theory (DFPT) calculations on the electronic, vibrational, and electron-phonon (EP) coupling properties of the Mg2Si thermoelectric compound. The DFPT yields very satisfactory results for the electronic and vibrational properties when compared to experiment. Regarding the EP interactions, as far as we know, they have never been reported so far. We show that the EP interactions in Mg 2Si mainly involve the silicon atom. This result explains the improvement of the thermoelectric properties of Mg2Si using a solid solution Mg2Si1-xAx, where A is a heavier atom than Si. By guiding the choice of the substitution site, the study of the EP coupling properties could be used in the search of new thermoelectric materials based on solid solutions.

Original languageEnglish
Pages (from-to)847-851
Number of pages5
JournalComputational Materials Science
Volume50
Issue number3
DOIs
Publication statusPublished - Jan 2011
Externally publishedYes

Keywords

  • Ab initio
  • Electron-phonon interaction
  • MgSi
  • Silicide compounds
  • Thermoelectricity

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