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First principles calculations of rutile-type TiO 2 :S have been performed to investigate the effect of sulfur solutes on the electronic structure. Plane-wave pseudopotentials method has been employed and atomic relaxationswere fully taken into account. All possible geometric configurations for sulfur solutes within a 12-atoms supercell have been examined changing sulfur concentration of x = 0, 0.25, 0.5, 0.75 and 1. Theoretical direct band gap is found to decrease as sulfur concentration is increased. The dependence on the sulfur concentration is weaker than that was predicted in literature. Both the optimization of solute configuration and atomic relaxation are found to be essential for quantitative evaluation of the electronic structures in the alloy.

Electronic States of Sulfur Doped TiO<SUB>2</SUB> by First Principles Calculations