Relevance of non-equilibrium defect generation processes to resistive switching in TiO2

Calculations of intrinsic defects and defect formation processes in rutile TiO2. This dataset contains the following: Bulk: The structure of the bulk TiO2 supercell (POSCAR) Intrinsic: Example input files to run a calculation on an intrinsic defect as described in Sec. IIIA of the paper [J. Appl. Phys. 118, 134103 (2015); http://dx.doi.org/10.1063/1.4932225] Intrinsic poscars: POSCAR files containing the optimised structure of all intrinsic defects in different charge states e.g. O interstitial charge q=0 - POSCAR-Oi0 Ti interstitial charge q=4 - POSCAR-Tii+4 O vacancy charge q=0 - POSCAR-VO0 Ti vacancy charge q=0 - POSCAR-VTi0 Frenkel defects: Optimised structure of the Ti and O Frenkel defects as described in Sec. IIIB of the paper [J. Appl. Phys. 118, 134103 (2015); http://dx.doi.org/10.1063/1.4932225].Corresponding potential energy surfaces can be calculated by linear interpolation as described in the paper. Frenkel hole: Optimised structure of the Frenkel defect with a localised hole as described in Sec. IIIC of the paper [J. Appl. Phys. 118, 134103 (2015); http://dx.doi.org/10.1063/1.4932225].Corresponding potential energy surfaces can be calculated by linear interpolation as described in the paper.