Effects of increasing the concentration of Cr in the alloys Nb1-xCrxN

Abstract

We investigate the effects of increasing in the concentration of Cr atoms on the structural and electronic properties of Nb1-xCrxN alloys in the concentrations (x = 0.0,0.125,0.25,0.50,0.75 and 1.0) in the NiAs phase. For NbN and CrN in all concentrations, the calculations were carried out using the Quantum ESPRESSO code through the pseudopotential method within the framework of density functional theory. Regarding the structural properties, it was found that the lattice constant of the alloys decreases while the concentration of Cr increases. The bulk modulus of the alloys changes slightly compared to the bulk modulus of the binary NbN compound. Furthermore, the density of states calculations shows that the incorporation of Cr into the NbN matrix gives magnetic properties to the NbN. All the alloys have a metallic-ferromagnetic character.