Self-consistent tight-binding atomic-relaxation model of titanium dioxide

P. Schelling, N. Yu, J. Halley

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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 (110), (100), and (001) surfaces of rutile (Formula presented) 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.

Original languageEnglish (US)
Pages (from-to)1279-1293
Number of pages15
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jan 1 1998

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