Large-scale first-principles calculations of Fe-doped SrTiO3

S. V. Piskunov; R. A. Evarestov; Eugene A. Kotomin; R. I. Eglitis; G. Borstel

doi:10.1117/12.515663

8 August 2003 Large-scale first-principles calculations of Fe-doped SrTiO₃

S. V. Piskunov, R. A. Evarestov, Eugene A. Kotomin, R. I. Eglitis, G. Borstel

Proceedings Volume 5122, Advanced Organic and Inorganic Optical Materials; (2003) https://doi.org/10.1117/12.515663
Event: 2003 Chapter books, 2003, Bellingham, WA, United States

Abstract

The energy level positions in the optical gap and atomic geometry for the Fe⁴⁺ impurity substituting for a host Ti atom in SrTiO₃ are calculated using the Unrestricted Hartree-Fock (UHF) method and supercells containing up to 320 atoms. 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 displacements of 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. We predict a strong dependence of optical absorption energies on the crystal compression or internal tension, e.g. in perovskite solid solutions.

Citation Download Citation

S. V. Piskunov, R. A. Evarestov, Eugene A. Kotomin, R. I. Eglitis, and G. Borstel "Large-scale first-principles calculations of Fe-doped SrTiO₃", Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); https://doi.org/10.1117/12.515663

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