Structural-electronic relationships in inorganic solids: powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K

Thermodynamics of oxygen defective Magnéli phases in rutile: A first-principles study

“…These are in good agreement with experimental values: a = b = 4.586 Å and c = 2.954 Å. 42 To calculate the formation energy of the point defects, a supercell approach was used. As the aim was to investigate isolated defects in an infinite solid, the lattice constant of the supercell was constrained to be that of the nondefective bulk rutile, and only internal coordinates were relaxed.…”

Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 × 1)

“…PBE0 or B3LYP) functionals 36 . This approach results in bulk unit cell parameters of a = 4.567 Å and c = 2.935 Å, which are very similar (within 1 %) to those determined experimentally 37 . Calculations have been performed on slabs periodic in two dimensions (parallel to the TiO 2 (110) surface), but finite in the third.…”

Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity

“…A set of 4×4×4 Monkhorst-Pack special k-points [33] has been used for structural relaxations to search for the most stable configurations; a more refined 8×8×8 Monkhorst-Pack special k-point mesh is used for the most stable configurations to obtain more accurate energies. The optimized lattice parameters for pure anatase TiO 2 are a = 3.805Å, c = 9.482Å, which are in good agreement with experimental values and other theoretical results [34,35]. Density of states (DOS) calculations of undoped and codoped anatase TiO 2 systems were investigated by employing the range-separated hybrid HeydScuseria-Ernzeh (HSE06) [36,37] of exchange and correlation functional, which has proven to be a very good method for molecular systems and has recently been applied successfully to the study of TiO 2 systems [28,29].…”