The electronic structure of TiN and VN: X-ray and electron spectra compared to band structure calculations

We studied the electronic structure of TiN and VN by means of band structure calculations and spectroscopic techniques. The band structure calculations show that the bonding in these compounds is mostly covalent. The Fermi level intersects the transition metal 3d bands giving rise to the metallic conductivity observed in these nitrides. The particularly large stability of these compounds is due to filled metal 3d-nitrogen 2p bonding states. The X-ray photoemission (XPS) and the N 1s X-ray absorption (XAS) spectra are related to the occupied electronic states in the valence band and to the unoccupied electronic states in the conduction band respectively. (C) 1997 Elsevier Science Ltd.