CRYSTAL ORBITAL SCHEMES FOR SOLIDS - TITANIUM AND VANADIUM MONOCARBIDES AND MONONITRIDES

Crystal orbital (CO) schemes are proposed for presenting the chemical bonding in solids. The CO scheme, based on the total DOS curve, shows interactions controlling main features of the electronic structure of a solid compound in a compact form. Its construction must be preceded by a detailed analysis of orbital interactions and bonding proclivities of states resulting from the band structure calculation. The schemes are demonstated for simple cubic transition metal carbides and nitrides. Although the chemical bonding in these simple compounds is well understood the analysis not only shows new features not described so far, but easily proves erroneous conclusions of several recent interpretations.