Quantum ESPRESSO data for oxygen-vacancy-induced Ti 3d defect states and spin polarization in anatase TiO2
Description
This dataset contains selected Quantum ESPRESSO input files, output files, post-processing data, and analysis scripts supporting the manuscript “Oxygen-vacancy-induced Ti 3d defect states and spin polarization in anatase TiO2: a GPU-accelerated DFT study”. The calculations were performed using density functional theory within the PBE generalized-gradient approximation. The dataset includes files for the pristine anatase Ti16O32 supercell, the neutral oxygen-vacancy Ti16O31 defective supercell, the spin-polarized O2 molecular reference, and the hcp Ti bulk reference used to estimate the Ti-rich/O-poor oxygen chemical-potential limit. The shared files support the reported k-point convergence test, density of states and projected density of states analyses, atom-resolved Ti 3d ranking, Löwdin population analysis, spin-polarization density visualization, and oxygen-vacancy formation-energy bounds under O-rich and Ti-rich/O-poor conditions. The main software used was Quantum ESPRESSO 7.5. The primary computational settings include PBE-GGA, optimized norm-conserving Vanderbilt-type pseudopotentials, a wavefunction cutoff of 90 Ry, and a charge-density cutoff of 360 Ry.