Ab initio calculations of the electronic, structural and elastic properties of Nb2InC

Detailed ab initio calculations of the hydrostatic pressure effects on the structural and elastic properties of Nb2InC ternary carbide were performed for the first time, using the generalized gradient and local density approximations. The electronic band structure and density of states were calculated. From the obtained results of the crystal structure optimization at elevated hydrostatic pressures, the pressure coefficients of the lattice parameters and elastic constants were extracted. The calculated pressure and volume dependence of the Debye temperature allowed for the first estimations of the Grüneisen constant for the title compound.

► Structural, electronic, and elastic properties of Nb2InC were calculated. ► Pressure effects on the structural and elastic properties were analyzed. ► For the first time, the Grüneisen parameter for Nb2InC was estimated.