Electronic and Optical Properties of Ramsdellite TiO2through mBJPotential

Abstract

The aim of this work is to study the electronic and optical properties of ramsdellite titanium dioxide (TiO2), using the first principle calculations with modified Becke‐ Johnson (mBJ) exchange potential. By comparison with the experimental data done by other reseachers, the obtained results allowed us to conclude that the calculated electronic properties with the mBJ approximation are significantly improved than those obtained using others methods such as Generalized Gradient Approximation (GGA) and the Local Density Approximation (LDA).Thus, a gap of 3.4 eV with mBJ, which is very close to the value 3.34 eV was found by experimental work. The optical parameters such as the dielectric constant, refractive index, extinction coefficient, reflectivity, optical conductivity and energy loss were also calculated.