DETERMINATION OF DIFFERENT OPTICAL PROPERTIES FOR CUBIC TITANIUM DIOXIDE: AN AB – INITIO APPROACH

Abstract

This paper presents an analysis of optical properties of cubic titanium dioxide (TiO2) using Orthogonalized Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory (DFT). Many optical properties such as refractive index, extinction coefficient, reflectivity, absorption coefficient, photoconductivity, and loss coefficient have been studied and analyzed thoroughly. From the analysis of optical properties, it is seen that cubic TiO2 supports interband transition between states. The reflectivity of pyrite structure TiO2 lies within IR- visible- UV region due to which it qualifies for coating industry. Furthermore, the results are compared with previous theoretical as well as with experimental results. It is found that DFT based simulation produces results which are the close approximation to experimental results.