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Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites. / Evarestov, R. A.; Eglitis, R. I.; Piskunov, S.; Kotomin, E. A.; Borstel, G.

в: Materials Research Society Symposium - Proceedings, Том 731, 2002, стр. 237-242.

Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование

Harvard

Evarestov, RA, Eglitis, RI, Piskunov, S, Kotomin, EA & Borstel, G 2002, 'Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites', Materials Research Society Symposium - Proceedings, Том. 731, стр. 237-242. https://doi.org/10.1557/proc-731-w3.12

APA

Evarestov, R. A., Eglitis, R. I., Piskunov, S., Kotomin, E. A., & Borstel, G. (2002). Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites. Materials Research Society Symposium - Proceedings, 731, 237-242. https://doi.org/10.1557/proc-731-w3.12

Vancouver

Evarestov RA, Eglitis RI, Piskunov S, Kotomin EA, Borstel G. Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites. Materials Research Society Symposium - Proceedings. 2002;731:237-242. https://doi.org/10.1557/proc-731-w3.12

Author

Evarestov, R. A. ; Eglitis, R. I. ; Piskunov, S. ; Kotomin, E. A. ; Borstel, G. / Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites. в: Materials Research Society Symposium - Proceedings. 2002 ; Том 731. стр. 237-242.

BibTeX

@article{b85b371f60a3498fb9178e458d62babc,
title = "Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites",
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.",
author = "Evarestov, {R. A.} and Eglitis, {R. I.} and S. Piskunov and Kotomin, {E. A.} and G. Borstel",
year = "2002",
doi = "10.1557/proc-731-w3.12",
language = "English",
volume = "731",
pages = "237--242",
journal = "Materials Research Society Symposium - Proceedings",
issn = "0272-9172",
publisher = "Materials Research Society",
note = "Modeling and Numerical Simulation of Materials Behavior and Evolution ; Conference date: 02-04-2002 Through 05-04-2002",

}

RIS

TY - JOUR

T1 - Large-scale ab initio simulations of Fe-doped SrTiO3 perovskites

AU - Evarestov, R. A.

AU - Eglitis, R. I.

AU - Piskunov, S.

AU - Kotomin, E. A.

AU - Borstel, G.

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0036456854&partnerID=8YFLogxK

U2 - 10.1557/proc-731-w3.12

DO - 10.1557/proc-731-w3.12

M3 - Conference article

AN - SCOPUS:0036456854

VL - 731

SP - 237

EP - 242

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

SN - 0272-9172

T2 - Modeling and Numerical Simulation of Materials Behavior and Evolution

Y2 - 2 April 2002 through 5 April 2002

ER -

ID: 84355901