First-Principles Calculations of SrZrO 3 (001) Surfaces

The results of calculations of surface relaxations, rumplings, and charge distribution for the SrZrO 3 (001) surface using ab initio code CRYSTAL and a hybrid description of exchange and correlation are presented. Both SrO and ZrO 2 terminations of the SrZrO 3 (001) surface are considered. On the (001) surfaces all upper and third layer atoms relax inward, while outward relaxations of all atoms in the second layer are found with the sole exception of SrO-terminated SrZrO 3 (001) surface second layer O atom. Calculated surface rumpling for the SrO-terminated SrZrO 3 (001) surface 6.77% of the lattice constant is by a factor of ten larger than the surface rumpling for the ZrO 2 -terminated SrZrO 3 (001) surface 0.72% of a o . A considerable increase in the Zr-O chemical bond covalency near the SrZrO 3 (001) surface as compared to the bulk is predicted.