The relaxed structures of PbTiO3 and F doped PbTiO3

Zusammenfassung

This data repository includes all the relaxed configurations of PbTiO3 and F doped PbTiO3 that were optimized using the VASP code. In the tetragonal P4mm phase of PTO, there are two inequivalent crystallographic sites for O, i.e. the Wyckoff 1b (1/2, 1/2, z) and 2c (1/2, 0, z) positions. Upon doping, the F ions can occupy 1b (F@1b), 2c (F@2c), or both 1b and 2c (F@1b&2c) positions. Hence, we considered all possible inequivalent doped configurations within the 1×2×5 supercell, namely 3 and 35 configurations for PTOF10 and PTOF20, respectively. For comparison, we also studied the undoped 1×2×5 PTO superlattice. Therefore, there are 39 structure files (POSCAR) in this data repository. More details can be found in the README.md file.