Electronic and Optical Properties of Ramsdellite TiO2through mBJPotential
Date
2018-01Author
Sayah, Jamal
El Farh, Larbi
El Kouch, Hamza
Challioui, Allal
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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.