Electronic structure of some complex chromium carbonitrides

The energy band structure, total and partial density of states, and total energy of complex chromium carbides and nitrides Cr23C6, Cr3C2, Cr7C3, Cr7N3, Cr7C2N, Cr3N2, and Cr3CN are calculated in the local density approximation using self-consistent linear muffin-tin orbital method. The substitution of carbon atoms by nitrogen atoms in the chromium carbides leads to the increase of total density of states on the Fermi level. It may be responsible for the instability of the chromium nitride crystal structures.