Charge-self-consistent LCAO band-structure calculations have been carried out for transition-metal compounds TiC, TiN, VC and VN and compared with experimental data. The effective atomic charges calculated self-consistently, employing the Mulliken population analysis, are used to study the charge transfer. The calculations have been used mainly to compare (i) the density of states with photoelectron spectra and (ii) the bands along Gamma -X with the available angle-resolved photoelectron spectroscopy data. In order to study the vacancy effect in these compounds, the same method was applied to a typical case of TiC0.75. The calculations account for the trends that are observed experimentally.
V A Pai, A P Sathe, V R Marathe
Journal of Physics: Condensed Matter