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.