Share Email Print

Proceedings Paper

Large-scale first-principles calculations of Fe-doped SrTiO3
Author(s): S. V. Piskunov; R. A. Evarestov; Eugene A. Kotomin; R. I. Eglitis; G. Borstel
Format Member Price Non-Member Price
PDF $17.00 $21.00

Paper 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.

Paper Details

Date Published: 8 August 2003
PDF: 9 pages
Proc. SPIE 5122, Advanced Organic and Inorganic Optical Materials, (8 August 2003); doi: 10.1117/12.515663
Show Author Affiliations
S. V. Piskunov, Univ. Osnabrueck (Germany)
R. A. Evarestov, St. Petersburg State Univ. (Russia)
Eugene A. Kotomin, Univ. of Latvia (Latvia)
R. I. Eglitis, Univ. Osnabrueck (Germany)
G. Borstel, Univ. Osnabrueck (Germany)

Published in SPIE Proceedings Vol. 5122:
Advanced Organic and Inorganic Optical Materials
Andris Krumins; Donats Millers; Inta Muzikante; Andris Sternbergs; Vismants Zauls, Editor(s)

© SPIE. Terms of Use
Back to Top