Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO.

(TiO) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present density functional theory calculations for TiAO, where A stands for any of the eight following neutral substitutional impurities, Fe, Ni, Co, Pd, Pt, Cu, Ag and Au, based on the rutile structure of pristine TiO.