DFT study on the electronic, structure, magnetic and optical properties of TiO2 anatase

Abstract

In this work, the electronic structure, magnetic and optical properties of the anatase phase of titanium dioxide (TiO2) were etudiée by the Density Functional Theory (DFT) method, using the GGA+U method. As a result, the magnetic electronic properties show that anatase is a non-magnetic semiconductor with an indirect gap of 3.202. Optical properties such as dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient and conductivity were found to be 8.21, 2.91, 1.98, 0.532, 517000 cm-1 and 8.9 fs-1 respectively. These results are in agreement with the available experimental results.