Calculations of thermoelectric properties: Mg

Investigations of the electronic properties and transport properties of Mg2Si under uniaxial [110] 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