A Density Functional Theory based Analysis on the Electronic, Mechanical, and Optical Properties of Cubic TiO2

Abstract

Abstract This paper presents an analysis on electronic, mechanical and optical properties of cubic titanium dioxide using Orthogonalized Linear Combinations of Atomic Orbitals (OLCAO) basis set under the framework of Density Functional Theory. The structural property, namely lattice constant ‘a’, and the electronic properties such as, the band diagram, density of states (DOS) have been studied and analyzed. Whereas, the mechanical properties like, bulk moduli, Shear moduli, Young’s Moduli, poison’s ratio have also been investigated thoroughly. Moreover, optical properties such as refractive index, extinction co- efficient, reflectivity, absorption coefficient have been studied and analyzed thoroughly. The results are compared with previous theoretical and experimental results. It is found that, DFT based simulation produces results which are approximation to experimental results, whereas, the calculated values of elastic constants are better than the previous theoretical and experimental values.