Ab initio calculations of the SrTiO3 (110) polar surface

Heifets, E.; Goddard III, W. A.; Kotomin, E. A.; Eglitis, R. I.; Borstel, G.

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Ab initio calculations of the SrTiO₃ (110) polar surface

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Heifets, E.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Kotomin, E. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Eglitis, R. I.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Borstel, G.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Heifets, E., Goddard III, W. A., Kotomin, E. A., Eglitis, R. I., & Borstel, G. (2004). Ab initio calculations of the SrTiO₃ (110) polar surface. Physical Review B, 69(3): 035408.

Cite as: https://hdl.handle.net/21.11116/0000-000E-FA23-1

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.