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Phys. Rev. B 69, 035408 (2004) [7 pages]

Ab initio calculations of the SrTiO3 (110) polar surface

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E. Heifets* and W. A. Goddard, III
Materials and Process Simulation Center, Beckman Institute, California Institute of Technology, MS 139-74, Pasadena, California 91125, USA

E. A. Kotomin
Institute for Solid State Physics, University of Latvia, 8 Kengaraga, Riga LV-1063, Latvia
Max Planck Institut für Festkörperforschung, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

R. I. Eglitis and G. Borstel
Universität Osnabrück, Fachbereich Physik, D-49069 Osnabrück, Germany

Received 8 May 2003; revised 21 August 2003; published 21 January 2004

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.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.69.035408
DOI:
10.1103/PhysRevB.69.035408
PACS:
68.35.Bs, 68.35.Md, 68.47.Gh

*Corresponding author. Email address: heifets@wag.caltech.edu

 
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