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{ü}neisen parameter and the heat capacity at constant pressure have also been determined and found to be in good agreement with available experiments.

arXiv comment7 pages, 6 figures

References in corpus (7)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• Phonon-phonon interactions in transition metals
• On the accuracy of commonly used density functional approximations in determining the elastic constants of insulators and semiconductors
• Structure and lattice dynamics of the wide band gap semiconductors MgSiN${}_2$ and MgGeN${}_2$
• Electronic structure of the high and low pressure polymorphs of MgSiN${}_2$

Cited by in corpus (2)

• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
• Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature