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

TL;DR

This study uses density functional calculations to analyze the thermal expansion of MgSiN₂, revealing its small and more isotropic expansion, and confirms thermodynamic properties align with experimental data.

Contribution

First theoretical analysis of MgSiN₂'s thermal expansion using the quasi-harmonic approximation, providing detailed thermodynamic properties consistent with experiments.

Findings

Thermal expansion of MgSiN₂ is small and more isotropic.

Thermodynamic properties match experimental data.

Calculated Grüneisen parameter and heat capacity are consistent with measurements.

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.