Variation of equation of state parameters in the Mg2(Si(1-x)Sn(x)) alloys

Thermoelectric performance peaks up for intermediate Mg(2)(Si(1-x)Sn(x)) alloys, but not for isomorphic and isoelectronic Mg(2)(Si(1-x)Ge(x)) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg(2)(Si(1-x)Sn(x)) but not in the Mg(2)(Si(1-x)Ge(x)) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg(2)(Si(1-x)Sn(x)) is distinguished by a strong renormalization of the anion-anion hybridization.