Strain-induced electronic band convergence: effect on the Seebeck coefficient of MgSi for thermoelectric applications.

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.