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Ab-initio, self-consistent electronic energy bands of rutile TiO2 arereported within the local density functional approximation (LDA). Our firstprinciple, non-relativistic and ground state calculations employed a localdensity functional approximation (LDA) potential and the linear combination ofatomic orbitals (LCAO). Within the framework of the Bagayoko, Zhao, andWilliams (BZW) method, we solved self-consistently both the Kohn-Sham equationand the equation giving the ground state charge density in terms of the wavefunctions of the occupied states. Our calculated band structure shows thatthere is significant O2p-Ti3d hybridization in the valence bands. These bandsare well separated from the conduction bands by an indirect band gap of 2.95eV, from {\Gamma} to R. Consequently, this work predicts that rutile TiO2 is anindirect band gap material, as all other gaps from our calculations are largerthan 2.95 eV. We found a slightly larger, direct band gap of 3.05 eV, at the{\Gamma} point, in excellent agreement with experiment. Our calculationsreproduced the peaks in the measured conduction and valence bands densities ofstates, within experimental uncertainties. We also calculated electroneffective mass. Our structural optimization led to lattice parameters of 4.65{\AA} and 2.97 {\AA} for a_{0} and c_{0}, respectively with a u parameter of0.3051 and a bulk modulus of 215 GPa.

Ab-initio Electronic and Structural Properties of Rutile Titanium Dioxide