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Calculations of Atomic and Electronic Structure for (100) Surfaces of SrTiO3 Perovskite

Published online by Cambridge University Press:  01 February 2011

R. I. Eglitis ,
E. Heifets ,
E. A. Kotomin  and
G. Borstel
R. I. Eglitis
Affiliation:
Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
E. Heifets
Affiliation:
California Institute of Technology, Ms 139-74, Pasadena CA 91125, USA
E. A. Kotomin
Affiliation:
Institute of Solid State Physics, University of Latvia, 8 Kengaraga str., Riga LV-1063, Latvia
G. Borstel
Affiliation:
Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
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Abstract

We present and discuss main results of the calculations for the surface relaxation and rumpling of SrTiO3 surfaces with TiO2 and SrO terminations using a wide variety of methods of modern computational physics and chemistry, including the shell model (SM) and ab initio methods based on Hartree-Fock (HF) and Density Functional Theory (DFT). The HF and DFT formalisms with different exchange-correlation functionals are implemented into Crystal-98 computer code using a Gaussian-type basis set. We demonstrate that a hybrid B3PW formalism gives the best results for the bulk SrTiO3 properties. Results are compared with previous ab initio plane-wave LDA calculations and LEED experiments. Our calculations demonstrate an increase of the covalency effects between Ti and O atoms near the surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D10.16
Copyright
Copyright © Materials Research Society 2002

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