Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects

We carried out ab initio calculations for technologically important ABO3 perovskite, such as, SrTiO3, BaTiO3, SrZrO3 and PbZrO3 (001), (011) and (111) nano-surfaces, interfaces and bulk F-centers. ...