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 str ucture calculations and spectroscopic techniques. The band structure c alculations show that the bonding in these compounds is mostly covalen t. The Fermi level intersects the transition metal 3d bands giving ris e to the metallic conductivity observed in these nitrides. The particu larly large stability of these compounds is due to filled metal 3d-nit rogen 2p bonding states. The X-ray photoemission (XPS) and the N 1s X- ray absorption (XAS) spectra are related to the occupied electronic st ates in the valence band and to the unoccupied electronic states in th e conduction band respectively. (C) 1997 Elsevier Science Ltd.