Response of Mg2X (X = Si, Ge and Sn) compounds to extreme uniaxial compression: first-principles calculations

Abstract

Abstract In this study, we perform first-principles calculations using density functional theory to examine the structural, electronic, thermodynamic, and thermoelectric properties of the Mg2X (X = Si, Ge and Sn) compounds under uniaxial compression within the generalized gradient and modified Becke–Johnson approximations. It is found that the band gap of Mg2Si, Mg2Ge and Mg2Sn decreases with applied uniaxial pressure and changes its direction from Γ-X to Γ-K. The results of phonon frequencies indicate that the studied compounds are dynamically stable at zero and higher uniaxial strains. Furthermore, the uniaxial compression and temperature dependence of the Gibbs free energy, heat capacity and thermal expansion coefficient are investigated in the frame of the quasi-harmonic approximation. The semiclassical-Boltzmann method is used to study the Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT as a function of both temperature and uniaxial pressure. It is shown that the Seebeck coefficient decreases with increasing pressure whereas thermal conductivity increases, which leads to the lowering in the value of ZT and thus to a worse thermoelectric performance of the studied materials.