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Determination of different optical properties for cubic titanium dioxide: an AB-INITIO approach

Dash Debashish, Pandey Chandan K., Chaudhury Saurabh, Tripathy Susanta K.

Advances in Science and Technology. Research Journal

2018

Vol. 12, no 3

223--232

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. Reflectivity of pyrite structure TiO2 lies within IRvisible – 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 close approximation to experimental results.