A molecular orbital model for the electronic structure of transition metalatoms in silicate and aluminate alloys

This paper develops a molecular orbital, MO, model that demonstrates that t he electronic structure of non-crystalline oxide dielectrics depends primar ily on (i) the coordination and symmetry of transition metal atoms and (ii) the orbital energies of their oxygen neighbors. The calculations indicate that the anti-bonding d-states which determine the minimum energy gap and t he conduction band offset energy with respect to Si are a local property of the transition metal-oxygen bonding and are insensitive to second neighbor alloy atoms such as Si or Al. (C) 2001 Elsevier Science B.V. All rights re served.