Computational calculation of energetic stability, electronic properties and magnetism in the alloys Nb1-xCrxN

Abstract

Computational calculations based on density functional theory were used to study the the energetic stability, structural, electronic, and magnetic properties of the Nb0,50Cr0.50N, Nb0,75Cr0.25N, and Nb0.875Cr0.125N in the NiAs structure. The calculations were carried out by means of the pseudopotential method, employing computational Quantum ESPRESSO package. We found large deviation of the Vgard's low of variation of the lattice constant with respect to Nb concertation. The formation and cohesion energy calculation show that most stable compound is Nb0.875Cr0.125N with values of-1.34 eV and-7.78 eV, respectively. In addition, the density states reveal that four alloys have a metallic magnetic behavior, with a total magnetic moment of 3.24 µβ/cell, 2.98 µβ/cell, 2.54 µβ/cell, and 2.95 µβ/cell, respectively. These electronic and magnetic character is mainly dominated by 3d-Cr orbital with a minor contribution of 2p-N orbitals.