Band structure of the mononitrides CoN, NiN and CuN in the zincblende structure

The electronic structure of the 3d mononitrides CoN, NiN and CuN is studied with the hybrid full-potential linearized augmented-plane wave plus local orbitals (FP-LAPW + lo) method, within the framework of the density-functional theory. For the exchange-correlation functional the generalized gradient approximation (GGA) was adopted. From the calculations tendency is observed tendency for an increasing localization of the metal valence bands around the Fermi level, with the increase in number of 3d electrons. This feature leads to weakened metal–metal interactions and a loss of coupling, in addition to a volume effect, which is expected to be the source of the observed decrease of the bulk modulus from CoN to CuN. From the results a metallic behavior is inferred for these compounds.