Structure and electronic properties of Titanium Dioxide.

Abstract

Titanium dioxide is an oxide of titanium element which is a group four element with a total number of electrons of 22, number of neutrons 26 and number of protons 22. In this study, I used the theorem called the density functional theory to determine the structure and the electronic properties of titanium dioxide which states that: the ground state energy for the Schrodinger equation is a unique function of the electron density; the electron density that corresponds to the complete solution of the Schrodinger equation is the true electron density that minimizes the energy of the overall function. The methods I used include the computational method which involves calculations which are done within Density Functional Theory in an approximation known as the generalized Gradient Approximation and the band structure method which involves calculating the of the electronic structure using the density functional theory where special k-points are automatically generated using the Monkhorst-pack scheme. As discussed in the literature review, when we talk about structural properties, we discuss about the lattice constants, bond length and bond angels. In my study, I found out that Titanium dioxide has lattice parameters a=b c that is a=b=8.7906 Bohr/ 4.6518 angstrom and c = 5.6123 Bohr/ 2.9699 angstrom and the calculated bond angles are 131.94 and 690 with the separation between oxygen and titanium oxide = 3.7090 Bohr/ 1.9627 angstrom.