A COMPARATIVE-STUDY OF THE ELECTRONIC-STRUCTURES OF TITANIUM-DIOXIDE AND STRONTIUM-TITANATE

A comparative study of the electronic structures of a binary oxide and a ternary oxide of titanium, namely, TiO2 and SrTiO3 has been made in order to explore similarities or differences between the higher order oxides, and their binary counterparts. The electronic structure calculations have been performed using the augmented spherical wave band structure approach (ASW) and self-consistent field scattered wave molecular orbital cluster (Xalpha-SW) methods. The calculated energy eigenvalues and energy bands are used to interpret the optical properties of these oxides, and predict their suitability as hosts for high quantum efficiency phosphors. It has also been shown that the electronic structures of higher oxides can be interpreted in terms of those of the binary oxides.