First-principles calculations of atomic and electronic structure of SrTiO₃ (001) and (011) surfaces

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R. I. Eglitis and David Vanderbilt
Department of Physics and Astronomy, Rutgers University, 136 Frelinghuysen Road, Piscataway, New Jersey 08854-8019, USA

Received 28 February 2008; revised 10 April 2008; published 6 May 2008

Wepresent and discuss the results of the calculations of surfacerelaxation and rumpling on SrTiO₃ (001) and (011) surfaces. Weconsider both SrO and TiO₂ terminations of the (001) surface,and three terminations (Sr, TiO, and O) of the polar(011) surface. The calculations are based on hybrid Hartree–Fock anddensity-functional theory exchange functionals by using Becke's three-parameter method combinedwith the nonlocal correlation functionals of Perdew and Wang. Wefind that all top-layer atoms for TiO₂ and SrO-terminated SrTiO₃(001) surfaces relax inward, with the exception of SrO-terminated surfaceO atoms, whereas all second-layer atoms relax outward. The surfacerumpling for the TiO-terminated SrTiO₃ (011) surface, which is 11.28%of the bulk lattice constant, is considerably larger than therelevant surface rumplings for SrO and TiO₂-terminated (001) surfaces. Thesurface rumplings for the SrO and TiO₂-terminated (001) surfaces arein excellent agreement with relevant low-energy electron diffraction and reflectionhigh-energy electron diffraction experimental data, and the surface relaxation energieson both surfaces are similar. In contrast, the different terminationsof the (011) surface lead to large differences in relaxationenergies. The O-terminated (011) surface has the lowest surface relaxationenergy (−1.32 eV). The TiO-terminated (011) surface has a much highersurface relaxation energy of −1.55 eV, while the Sr-terminated (011) surfacehas the highest surface relaxation energy (−1.95 eV). Our calculations indicatea considerable increase in the Ti-O bond covalency (0.130e) nearthe TiO-terminated (011) surface relative to the bulk (0.088e), whichis much larger than that for the (001) surface (0.118e).The Ti-O bond populations are considerably larger in the directionperpendicular to the TiO-terminated (011) surface (0.188e) than in theplane (0.130e).

URL:	http://link.aps.org/doi/10.1103/PhysRevB.77.195408
DOI:	10.1103/PhysRevB.77.195408
PACS:	68.35.Ct; 68.35.Md; 68.47.Gh 68.35.Ct Solid-solid interface structure and roughness 68.35.Md Surface thermodynamics and surface energies of solids 68.47.Gh Oxide surfaces YEAR: 2008
KEYWORDS:	ab initio calculations, band structure, density functional theory, HF calculations, strontium compounds, surface energy, surface structure

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