No abstract

No abstract

We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principles electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the method and results for the surface structures and energies of relaxed ͑110͒, ͑100͒, and ͑001͒ surfaces of rutile TiO 2 as well as work functions for these surfaces. Good agreement with first-principles calculations and experiments, where available, is found for these surfaces. We find significant charge transfer ͑increased covalency͒ at the surfaces.

No abstract

No abstract