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RESEARCH PRODUCT
Large-scale ab initio modelling of defects in perovskites: Fe impurity in SrTiO3
Robert A. EvarestovEugene A. KotominEugene A. Kotominsubject
General Computer ScienceChemistryJahn–Teller effectHartree–Fock methodAb initioGeneral Physics and AstronomyGeneral ChemistryCrystallographic defectIonComputational MathematicsMechanics of MaterialsAb initio quantum chemistry methodsMolecular vibrationAtomCondensed Matter::Strongly Correlated ElectronsGeneral Materials ScienceAtomic physicsdescription
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 the four nearest O ions takes place.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-05-01 | Computational Materials Science |