Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT

Abstract As a benchmark, the structural, electronic and optical properties of three main phases TiO$\rm{_{2}}$ crystals have been calculated using Hubbard U correction hybrid functional methods in density-functional theory. These calculations are compared concerning available experimental observations on pristine crystals. Modified functionals, particularly PBE0 with 11.4\% fraction exact exchange, shown to provide highly accurate atomic structures also structure data, including excitation energies. With $\rm{DFT+U}$, spectra possible, but only if is applied O $\rm{2p}$ electrons exclusively. Furthermore, both methods, 11.4\%-PBE0 $\rm{DFT+U_p}$ scheme used study amorphous ultra-thin films, confirming agreement two even respect small details spectra. Our results show that proposed methodology computationally efficient, still accurate. It can be well-ordered polymorphs as well will allow for complex titania-based structures.