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Large- Scale ab initio Simulations of Fe-doped SrTiO3 Perovskites

Published online by Cambridge University Press:  01 February 2011

R.A. Evarestov ,
R.I. Eglitis ,
S. Piskunov ,
E. A. Kotomin  and
G. Borstel
R.A. Evarestov
Affiliation:
Department of Quantum Chemistry, St. Petersburg University, St. Peterhof 198904, Russia Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany
R.I. Eglitis
Affiliation:
Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany
S. Piskunov
Affiliation:
Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany
E. A. Kotomin
Affiliation:
Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany Institute for Solid State Physics, The University of Latvia, 8 Kengaraga str., LV-1063 Riga, Latvia
G. Borstel
Affiliation:
Fachbereich Physik, Universität Osnabrück, D-49069 Osnabrück, Germany
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Abstract

Using the Unrestricted Hartree-Fock method and supercells containing up to 160 atoms, we calculated the energy level positions in the gap and atomic geometry for the Fe4+ impurity substituting for a host Ti atom in SrTiO3. In agreement with experiment, the high spin (S=2) state is much lower in energy than the zero-spin state. The energy level positions strongly depend on the asymmetric displacement mode of the six nearest O ions which is a combination of the Jahn-Teller and breathing modes. A considerable covalent bonding between the Fe ion and four nearest O ions takes place.

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