s-d mixing in a simple tight binding model

Inter-atomic hybridization of s and d states is studied in a simple tight binding model. (i) Some of the most remarkable effects of moderate s-d mixing are: a slight enlargement of the band width, enhancement of the local density of states by its upper end and that low energy states stay almost purely s-like; (ii) For larger s-d mixing the energy spectrum splits into two bands; and (iii) For sufficiently large s-d mixing the electronic structure becomes unstable against formation of a superstructure of alternating s-d orbitals. Local densities of states and the phase diagram for the three cases are presented. © 1984.

VIVO