Available online at www.sciencedirect.com ScienceDirect Materials Today: Proceedings 18 (2019) 596–605 www.materialstoday.com/proceedings 2214-7853 © 2019 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of International Conference on Nanotechnology: Ideas, Innovations & Initiatives-2017 (ICN:3i- 2017). ICN3I-2017 A Density Functional Theory based Analysis on the Electronic, Mechanical, and Optical Properties of Cubic TiO 2 Debashish Dash a *, Saurabh Chaudhury b a Research Scholar, Dept. of Electrical Engg., NIT Silchar, Assam, 788010, India b Associate Professor, Dept. of Electrical Engg., NIT Silchar, Assam, 788010, India 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. © 2019 Elsevier Ltd. All rights reserved. Selection and/or Peer-review under responsibility of International Conference on Nanotechnology: Ideas, Innovations & Initiatives-2017 (ICN:3i- 2017). Keywords: Density Functional Theory; Cubic TiO 2 ; Electronic Properties; Mechanical Properties 1. Introduction Naturally, TiO 2 is found in many different structures and crystalline forms such as, hexagonal, tetragonal, monoclinic, orthorhombic etc. [1]. It provides different utilization ways for different polymorphic forms. In nature titanium dioxide forms in three different ways such as rutile, anatase and brookite [2]. Since last decade, various advanced materials have been explored by applying high pressure on the polycrystalline structure for various electronic applications. Yugui et al. synthesized platinum nitride as a noble nitride material, under high pressure and high temperature in its crystalline form [3]. They found out the electronic properties using Raman scattering and mechanical properties like, bulk modulus, Shear modulus using Voight, Reuss and Hill (VRH) theory. Li and Liu et al. used laser light excitation to investigate the Raman and photoluminescence spectra of Y 2 O 3 / Eu 3+ and Y 2 O 3 /