Calculations of thermoelectric properties: Mg2Si under uniaxial  strains versus (110)-oriented thin film
1 MADIREL, Aix-Marseille University and
2 IM2NP, Aix-Marseille University and CNRS, Avenue Normandie-Niemen, 13397 Marseille, France
Received in final form: 26 April 2015
Published online: 12 August 2015
Investigations of the electronic properties and transport properties of Mg2Si under uniaxial  strain have been performed by using first-principle density-functional and Boltzmann’s transport theories. The effect of compressive and tensile uniaxial strains has been studied by changing the γ angle of the conventional cell from ± 1° to ± 4°. We show that, the Seebeck property of the constrained bulk lattice at high temperature, when plotted with respect to the charge carrier concentrations, is similar to that of the (110) thin film at low temperature. This behaviour is evidenced when superimposing the Seebeck coefficient curves of both materials by shifting down the S curve of the constrained structure by about 150 K with respect to the temperature.
Key words: Computational Methods
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2015