SELF-CONSISTENT TIGHT-BINDING ATOMIC-RELAXATION MODEL OF TITANIUM-DIOXIDE

We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principl es electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the meth od and results for the surface structures and energies of relaxed (110 ), (100), and (001) surfaces of rutile TiO2 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 covalency) at the surfaces. [S 0163-1829(98)03527-9].