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Abstract:
Results of ab initio Hartree-Fock calculations for the SrTiO3 (110)
polar surface are discussed. We have calculated the surface energies,
near-surface atomic displacements for four possible terminations (TiO,
Sr, and two kinds of O terminations) as well as Mulliken atomic charges
and dipole moments of atoms characterizing their polarization, and the
atomic bond populations. We predict a considerable increase of the Ti-O
chemical bond covalency near the (110) surface, as compared to both the
bulk and the (100) surface. The O-terminated (110) surface has surface
energy close to that for (100), which indicates that both (110) and
(100) SrTiO3 surfaces can coexist in polycrystals and perovskite
ceramics.
