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

This paper develops a molecular orbital, MO, model that demonstrates that the electronic structure of non-crystalline oxide dielectrics depends primarily 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 the 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 reserved.