Rutile TiO2 Bulk Structural and Optical Properties: A DFT Study on the Importance of Exchange Correlations and Pseudopotentials
Sugata Chowdhury, Nacole B. King, Winnie K. Wong-Ng
Rutile TiO2 have been investigated using first-principle density functional theory (DFT). The equilibrium lattice parameters, electronic and optical properties of rutile TiO2 have been evaluated. Calculations were performed using the generalized gradient approximation (GGA), local density approximation (LDA) and hybrid functional (HSE), with normconserving, ultrasoft and projector augmented (PAW) plane wave pseudopotential. The choice of an appropriate exchange- correlation functional within DFT is critical to explain the different properties of rutile TiO2. Lattice parameters predicted by the norm-conserving GGA is in excellent agreement with experimental data and electronic structure calculations, using the same level of exchange correlations and pseudopotentials. Our studies reveal that norm-conserving pseudopotentials provide an improvement for the prediction of the electronic properties of TiO2. Furthermore, we observed that, LDA and PAW pseudopotential is a very good compromise to describe the optical properties of rutile TiO2, and the Eg modes are very sensitive to temperature.
, King, N.
and Wong-Ng, W.
Rutile TiO2 Bulk Structural and Optical Properties: A DFT Study on the Importance of Exchange Correlations and Pseudopotentials, Computational Materials Science, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=925360
(Accessed June 8, 2023)