Abstract
The electronic structure, optical and thermodynamic properties of M3GeMgN4 (M = Sr or Ba) nitrides have been investigated using first-principles calculations. The calculated equilibrium lattice parameters and inter-atomic bond-lengths show excellent concordance with experiment. The elastic constants (Cijs) and their derived properties have been calculated showing that the examined compounds are mechanically stable and elastically soft, ductile and anisotropic. The analysis of the electronic structure reveals a semiconductor comportment for both crystals. The Sr3GeMgN4 (Ba3GeMgN4) compound possesses a direct (indirect) energy gap of 1.476 eV (1.194 eV). The chemical bonding in both semiconductors is dominated by a covalent character, which originates from the Ge-N and Mg-N hybridized states. Both nitrides show moderate dielectric properties, high visible and UV absorbance, indicating that both materials are suitable for optoelectronic applications. Phononic dispersion curves have demonstrated the dynamical stability of the studied crystals.
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