期刊名称：Advances in Science and Technology Research Journal
印刷版ISSN：2080-4075
电子版ISSN：2299-8624
出版年度：2018
卷号：12
期号：3
页码：223-232
DOI：10.12913/22998624/94942
语种：English
出版社：Society of Polish Mechanical Engineers and Technicians
摘要：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.
