Context:

This paper presents an ab initio study of the structural and electronic properties of the multilayers VN / TiN, CrN / TiN and MnN / TiN was carried out in the structure sodium chloride (NaCl).

Methods:

Computational calculations were executed with the Quantum ESPRESSO code, using the pseudo-potential method.

Results:

The results of the structural properties reveal that the volume modulus of the multilayers VN/TiN, CrN/TiN and MnN/TiN is greater than that of the binary compounds TiN, VN, CrN and MnN. In addition, the results of the density of states show that the multilayers have a ferromagnetic behavior determined by the hybrid states V-3d, Cr-3d, Mn-3d and the N-2p, and Ti-3d states that cross the Fermi level.

Conclusions:

Multilayers have greater hardness than individual binary compounds. On the other hand, these multilayers can be potentially used in hard coatings, in devices that must operate at high temperatures and at high power.