Application of OLCAO-GGA and OLCAO-MGGA Techniques for Investigating Properties of TiO \(_2\)
摘要
Here, the investigation of various properties of the rarest studied phase (Brookite) of titanium dioxide (TiO \(_2\) ) is done. We have found these properties using two distinct approaches, namely the self-consistent Orthogonalized Linear Combination of Atomic Orbitals (OLCAO) with Generalized Gradient Approximation (GGA) and Meta-GGA (MGGA) under the framework of Density Functional Theory (DFT). Considering the optimal c value, the bandgap value is calculated using the MGGA approach. MGGA calculations are much closer to the experimental value than the GGA approach. However, the optical properties obtained using MGGA are lower than the GGA approach, especially the dielectric constant and refractive index. Absorption for brookite TiO \(_2\) was observed in the U.V. region using both methods. E.M. spectrum shifted to a lower value by MGGA. A comparison of the two methods reveals that MGGA provides a more comprehensive description of the optical characteristics and electronic structure than GGA. Investigation done here is helpful to find applicability of brookite TiO \(_2\) in Solar Cells.