Electronic structure and chemical bonding in nonstoichiometric zirconium nitrides

X-ray emission spectra were taken and band calculations using the Green function LMTO method and cluster calculations using the discrete variational X method were carried out for the electronic structure and chemical bonding parameters for nonstoichiometric zirconium nitrides containing metallic and metalloid vacancies. The existence of structural defects leads to a redistribution of the occupancies of the major sub-bands of the nitride valence spectrum and the formation of a new group of states between the p-d- and d-like bands of ZrN_1.0.Institute of Chemistry, Urals Branch, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 5, pp. 82–89, September–October, 1989.