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Electronic structure of nonstoichiometric solid solutions VCxNy(x+y≤1)

The electronic structure of vanadium carbide and nitride and their mutual solid solutions, vanadium carbonitrides VC x N y (x + y ≤ 1), were studied by the ab initio self-consistent tight-binding linear muffin-tin orbital method. The effects of nonstoichiometry and atom-vacancy ordering on the electronic characteristics of these solid solutions were considered. The dependences of the density of states at the Fermi level and cohesion energies on the composition of VC x N y , determining changes in the physicochemical properties of solid solutions in the homogeneity region, were established.