“…B3LYP calculated surface energies for BaO 3 , PbO 3 , SrO 3 and PbO 3 -terminated BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces are considerably larger than the corresponding surface energies for Ti (Zr)-terminated BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surfaces. According to performed ab initio calculations, the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface energy, for both terminations, is always considerably larger than the earlier calculated respective (011) and (001) surface energy [6,11]. Performed B3LYP calculations indicate a considerable increase of Ti O (Zr O) chemical bond covalency near the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 (111) surface (0.118e, 0.116e, 0.098e and 0.114e, respectively) relative to the BaTiO 3 , PbTiO 3 , SrZrO 3 and PbZrO 3 bulk (0.100e, 0.100e, 0.092e and 0.106e, respectively).…”