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Calculations of Surface Structure for SrTiO3 Perovskite

Published online by Cambridge University Press:  21 March 2011

E. Heifetsa ,
R.I. Eglitisb ,
E.A. Kotomin  and
G. Borstelb
E. Heifetsa
Affiliation:
Carnegie Institution of Washington, 5251 Broad Branch Rd., N.W. Washington D.C. 20015 and California Institute of Technology, MS 252-21, Pasadena CA 91125
R.I. Eglitisb
Affiliation:
Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
E.A. Kotomin
Affiliation:
Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany Institute for Solid State Physics, University of Latvia, 8 Kengaraga str.,Riga LV-1063, Latvia
G. Borstelb
Affiliation:
Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
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Abstract

We present and discuss results of the calculations for SrTiO3 (100) surface relaxation with different terminations (SrO and TiO2) using a semi-empirical shell model (SM) as well as abinitio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT) formalisms. Using the SM, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are optimized. This permits us determination of surface rumpling and surfaceinduced dipole moments (polarization) for different terminations. We also compare results of the ab initio calculations based on both HF with the DFT-type electroncorrelation corrections, several DFT with different exchange-correlation functionals, and hybrid exchange techniques. OurSM results for the (100) surfaces are in a good agreement with both our ab initio calculations and LEED experiments.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 672: Symposium O – Mechanisms of Surface and Microstructure Evolution in Deposited Films and Film Structures , 2001 , Q9.1
Copyright
Copyright © Materials Research Society 2001

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References

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