Ab initio study of Nb2SC and Nb2S2C: Differences in coupling between the S and Nb-C layers

Using ab initio calculations, we have studied the structurally related compounds Nb₂SC and Nb₂S₂C. In Nb₂S₂C (space group , prototype Bi₂Te₃), S atoms are nearest neighbours, while in Nb₂SC (space group P6₃/mmc, prototype Cr₂AlC) this is not the case. The calculated equilibrium volume for these two phases deviates by 1.6-3.7% to previously-published experimental data and the bulk modulus-to-c₄₄ ratios obtained are 1.5 and 5.9, respectively. These results indicate a resemblance of Nb₂S₂C to hexagonal BN and graphite. Furthermore, we have demonstrated that the uniform compression method is adequate for estimating the elastic properties of Nb₂SC, a so-called MAX phase. It is our ambition that these calculations will stimulate further experimental research on these compounds.