Structural, electronic and elastic properties of M2SC (M = Ti, Zr, Hf) compounds

Using ab initio calculations, we have studied the structural, electronic and elastic properties of M2SC, with M = Ti, Zr and Hf. Geometrical optimization of the unit cell are in good agreement with the available experimental data. The band structures show that all three materials are conducting. The analysis of the site and momentum projected densities shows that the bonding is achieved through a hybridization of M-atom d states with S and C-atom p   states. The Md–SpMd–Sp bonds are lower in energy and are stiffer than Md–CpMd–Cp bonds. The elastic constants are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's moduli and Poisson's ratio for ideal polycrystalline M2SC aggregates. We estimated the Debye temperature of M2SC from the average sound velocity. This is a quantitative theoretical prediction of the elastic properties of Ti2SC, Zr2SC, and Hf2SC compounds, and it still awaits experimental confirmation.