First-principles calculations of structural stability, elastic, dynamical and thermodynamic properties of SiGe, SiSn, GeSn

A first-principles calculations, based on the norm-conserving pseudopotentials and the density functional theory (DFT) and the density functional perturbation theory (DFPT) as implemented in the ABINIT code, have been performed to investigate the structural stability, elastic, lattice dynamic and thermodynamic properties of the ordered SiGe, SiSn and GeSn cubic alloy in zinc-blende (B3) structure. The calculated lattice parameters and bulk modulus agree with the previous results. The second-order elastic constants have been calculated and other related quantities such as the Young’s modulus, shear modulus, anisotropy factor are also estimated. We also obtain the data of lattice dynamics and the temperature dependent properties currently lacking for SiGe, SiSn and GeSn. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as the internal energy, Helmholtz free energy, entropy and heat capacity.

► SiGe, SiSn and GeSn compounds as new semiconductors.
► Structural, lattice dynamical and thermodynamic properties from First-principles calculation.
► Obtained the phonon dispersion curve and the total density of phonon states.
► Calculated the phonon free energy, the internal energy, the entropy, and the constant-volume specific heat below 2000 K.