APW bands and bonding in transition metal oxides, nitrides and carbides

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Abstract
To understand more fully the relationships between APW bands and covalent binding in these compounds, a model is constructed where bonds are formed of 2s and 2p anionic states extended towards neighbouring sites by means of six equivalent metallic orbitals. Valence bands are generated in the way similar to that of the bond orbital model for semiconductors. The model explains by the intermediary of electronegativity differences the correlation between cohesion energies and the valence bandwidths quoted by Slater (1974). Moreover in contrast to the tight-binding approximation, it confers only a secondary role to lattice spacing. This model emphasizes the importance, previously recognized by Ramqvist and Phillips, of the electronegativity differences in these compounds.

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