CHARGE-TRANSFER AND BONDING IN METALLIC OXIDES

We discuss the development of interaction potentials which explicitly allow for charge transfer in metallic oxides. The charge transfer is c alculated self-consistently using a charge equilibration approach, whi ch allows the amount of charge transferred to respond to the electrost atic environment. We model the metal-metal, metal-oxygen, and oxygen-o xygen interactions with Rydberg function pair potentials. By fitting t he Rydberg potential parameters to the elastic and structural constant s of the material, we arrive at an efficient model for the simulation of metallic oxides. We demonstrate the applicability of the model by d escribing some preliminary results on the rutile phase of titanium dio xide.