A first principles investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy

An investigation on the structural, phonon, elastic and thermodynamic properties of the Si0.5Sn0.5 cubic alloy has been conducted using the norm-conserving pseudopotentials within the local density approximation in the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the ABINIT code. Our results demonstrate that the Si0.5Sn0.5 cubic alloy in the zinc-blende phase keeps dynamically stable until 8 GPa. The elastic constants and thermodynamic quantities as a function of pressure and/or temperature are also presented.

► The Si0.5Sn0.5 cubic alloy as a new semiconductor alloy. ► Structural, phonon, elastic and thermodynamic properties from first-principles calculation. ► Obtained the phonon dispersion curve and elastic properties. ► Calculated the thermodynamic properties from 0 to 1500 K and in the pressure range from 0 8 GPa.