Structural, electronic, elastic, vibrational and thermodynamic properties of antiperovskites Mg3NX (X = Ge, Sn): A DFT study

Abstract

The present work aims to investigate the structural, elastic, vibrational, electronic and thermodynamic properties of cubic antiperovskite Mg3NX (X = Ge, Sn) employing within density functional theory (DFT) based calculations. The cohesive and formation energy calculations indicate the stability of compounds. Mechanical properties have been discussed through calculated elastic constants and Young's modulus. The electronic band structure and density of states calculations reveal that both compounds are metallic in nature. We also report the thermodynamic properties computed by quasi-harmonic model as a function of temperature within the range 0–1200 K and pressure (0–60 GPa).