Electronic and structural properties of TiO 2 in the rutile structure

Abstract

We present self-consistent calculations for the clectronic, cohesive, and structural properties of titanium dioxide in the rutile structure. The calculations were performed within the local density approximation using ab inito pseudopotentials and a plane-wave basis. We determined the lattice parameters, cohesive energy, and bulk modulus by minimizing the total energy of the solid with respect to the lattice parameters a, c, and u. We find good agreement for the structural properties, within 2% of experimentally observed values. Our cohesive energy is larger than experiment by ∼ 12% and is consistent with other local density calculations for transition metals and their compounds. The calculated electronic band structure is in good agreement with photoemission experiments.