Ab initio Calculations of YAlO3 and ABO3 Perovskite (001), (011) and (111) Surfaces, Interfaces and Defects

We performed first-principles calculations for technologically most important ABO3 perovskites, such as, CaTiO3, SrTiO3, PbTiO3, BaTiO3, SrZrO3 and PbZrO3 (001), (011) and (111) surfaces, interfaces and bulk F-centers. For ABO3 perovskite neutral (001) surfaces, in most cases, all upper surface layer atoms relax inward, whereas the all second surface layer atoms relax outward, and again, all third surface layer atoms relax inward. The relaxation pattern for YAlO3 charged (001) surfaces is quite different from ABO3 perovskite neutral (001) surfaces. The ABO3 perovskite (001) surface energies are almost equal for both AO and BO2-terminations, and always considerably smaller than the (011) and especially (111) surface energies. Systematic trends in BaTiO3, SrTiO3, SrZrO3 and PbZrO3 bulk F-center calculations are analyzed.