On the thermal expansion in MgSiN$_{2}$

Abstract

The thermal expansion of the wide band gap semiconductor MgSiN$_{2}$ has been determined using density functional calculations in combination with the quasi-harmonic approximation. We find that the thermal expansion is rather small in good agreement with previous experimental studies. However, the present calculations suggest that the thermal expansion of the system is more isotropic. Additional thermodynamic properties such as the Gr{\"u}neisen parameter and the heat capacity at constant pressure have also been determined and found to be in good agreement with available experiments.