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Strain-induced Electronic Band Convergence: Effect on the Seebeck Coefficient of MgSi for Thermoelectric Applications

Overview
Journal J Mol Model
Publisher Springer
Specialty Molecular Biology
Date 2017 Mar 25
PMID 28337677
Citations 2
Authors
H Balout
P Boulet
M-C Record
Affiliations
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Abstract

The present theoretical study, performed using density-functional theory and Boltzmann transport theory formalisms, shows that under 2.246 % isotropic tensile strain, the two energy-lowest conduction bands of MgSi overlap. The two, threefold-degenerated orbitals become a unique, sixfold-degenerated orbital. It is demonstrated that such degeneracy implies an increase of the Seebeck coefficient, of the electrical conductivity, of the power factor, and in fine of the figure of merit.

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