Use of the Coherent-Potential Method to Calculate the State Densities of Substoichiometric Zirconium Carbonitrides.

A study of the electronic spectra of stoichiometric and nonmetal-deficient zirconium carbonitrides revealed that with an increase in the number of valence electrons from 8 to 9 the Fermi level is shifted from the range of minimum state density into the metal band, and the state density at the Fermi level continuously increases. In the energy spectrum of substoichiometric zirconium carbonitrides carbon and nitrogen subgroups of s-, p-symmetry are observed, the intensity of which is proportional to the concentration of atoms of the corresponding component. The formation of vacancies in the nonmetal sublattice leads to further filling of the metal band, i. e. , to metallization of the compound.