Instability of ABO3 perovskite surfaces induced by vacancy formation (A = Ca, Sr, Ba; B = Ti, Zr, Sn) - Dataset

This is the dataset associated with the related paper. The work explores surface and vacancy formation energies of nine oxide perovskites, ABO3 (A = Ca, Sr, Ba and B = Ti, Zr, Sn). The energetics are summarised in an excel spreadsheet. The structures and energies are of all oxide perovskite (and the binary oxides and A2BO4 compounds) structures explored in this work are collated in extended xyz files (.xyz). Finally, the structures and output files related to the charge states explored for vacancies in SrSnO3 are provided in the filepath format required for the doped and qdef2d codes.