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Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films

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

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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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Citation

Kotomin, E. A., Eglitis, R. I., Maier, J., & Heifets, E. (2001). Calculations of the atomic and electronic structure for SrTiO3 perovskite thin films. Thin Solid Films, 400(1-2), 76-80.


Cite as: https://hdl.handle.net/21.11116/0000-000E-EFE9-F
Abstract
The results of calculations of SrTiO3 (100) Surface relaxation
and rumpling xith two different terminations (SrO and TiO2) are
presented and discussed. We have used the ab initio Hartree-
Fock (HF) method with electron correlation corrections and the
density functional theory (DFT) with different exchange-
correlation functionals, including hybrid exchange techniques.
All methods agree well on surface energies and on atomic
displacements, as well as on the considerable increase of
covalency effects , near the surface, More detailed experiments
on surface rumpling and relaxation are necessary for further
testing of theoretical predictions. (C) 2001 Elsevier Science
BN. All rights reserved.