Structural, elastic, electronic, chemical bonding and thermodynamic properties of CaMg 2N 2 and SrMg 2N 2: First-principles calculations

Abstract

We report first-principles density functional theory calculations of the structural, elastic, electronic, chemical bonding and thermodynamic properties of the ternary alkaline earth metal nitrides CaMg 2N 2 and SrMg 2N 2. The calculated equilibrium structural parameters agree well with the experimental findings. Single-crystal and polycrystalline elastic constants and some related properties under pressure effect have been predicted. Both compounds exhibit a striking elastic anisotropy and a ductile behavior. Electronic properties and chemical bonding nature have been studied throughout the band structure, density of states and charge distribution analyses. It is found that these two materials have a direct band gap ( Γ– Γ) and a transition to an indirect gap ( Γ– M) occurs at about 8.63 and 5.16 GPa in CaMg 2N 2 and SrMg 2N 2, respectively. The chemical bonding has a mixture covalent-ionic character. Thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.