Electronic structure of CuN3(I)

Self-consistent calculations of the electronic structure of monovalent copper azide CuN3(I) are carried out in the framework of the density functional theory in the basis set of pseudoatomic orbitals. The specific features of the band structure and the effect of Cu d states on the formation of the energy spectrum of CuN3(I) are considered. The structure of chemical bonding is analyzed using electron density maps.