FP-LAPW investigations of electronic structure and bonding mechanism of NbC and NbN compounds

We have studied the structural and electronic properties of niobium nitride and niobium carbide by means of accurate first principle total energy calculations using the full-potential linearized augmented plane wave method. The calculations are based on density functional theory and we have used the local density approximation as well as the generalized gradient approximation for the exchange and correlation potential. We obtained reasonable results comparatively with the experimental data and other calculations. © 2002 Elsevier Science B.V. All rights reserved.