README.md

Codoped-TiO2

Repository for Paper: Dispelling the Myth of Passivated Codoping in TiO₂

DOI: to-be-confirmed

Computational Details

Each defect species: Nb_Ti, Ta_Ti, N_O, (NO)_O and [Ta_Ti+N_O], [Nb_Ti+N_O], [Ta_Ti+(NO)_O] and [Nb_Ti+(NO)_O] and their respective charge states wthin the anatase TiO₂ lattice were relaxed in a 3x3x2 supercell expansion (~108 atoms) using the hybrid functional HSE06, a plane-wave energy cutoff of 450 eV, a $\Gamma$-centred k-point grid of 2x2x2 and spin-polarisation set. For each relaxation, only the atoms within the cell were permitted to relax keeping the cell angles, lengths and volumes the same. All calculations were carried out using the VASP code.

Requirements

Each file is provided in the POSCAR format readable by VASP. A crystal structure viewer such as VESTA (http://jp-minerals.org/vesta/en/) may be used to display each file.

Disclaimer

This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.