Electronic Band Structure of Niobium Nitride

Abstract

The augmented-plane-wave method is applied to calculate the electronic band structure of niobium nitride (NbN). The results are qualitatively similar to those obtained from previous energy-band calculations for the $3d$ transition-metal monoxides which form with the same rocksalt structure. The Fermi level for NbN falls in the lower portion of the $t_{2g}$ manifold of the niobium $4d$ bands so that the conduction electrons in NbN are predominantly $4d$-like in character. These results are compared with some of the previous band-structure models that have been proposed to explain the electronic properties of NbN and other closely related refractory hard metals with the rocksalt structure.