Effect of vacancies on the electronic structure and bonding of zirconium nitride

The electronic structure and bonding configuration of cubic (B1 type) Zr- a nd N-deficient zirconium nitride phases were investigated using self-consis tent linearized muffin-tin-orbital calculations in the atomic-sphere approx imation for a supercell containing eight atoms. Interatomic interactions we re analyzed in terms of the crystalline orbital overlap population calculat ed by the semiempirical tight-binding method. The results are compared with earlier calculations and available experimental data on the electronic str ucture of nonstoichiometric ZrN.