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Large-Scale First-Principles Calculations of Fe-doped SrTiO3. / Piskunov, S.; Evarestov, R. A.; Kotomin, E. A.; Eglitis, R. I.; Borstel, G.

в: Proceedings of SPIE - The International Society for Optical Engineering, Том 5122, 2002, стр. 271-279.

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

Harvard

Piskunov, S, Evarestov, RA, Kotomin, EA, Eglitis, RI & Borstel, G 2002, 'Large-Scale First-Principles Calculations of Fe-doped SrTiO3', Proceedings of SPIE - The International Society for Optical Engineering, Том. 5122, стр. 271-279. https://doi.org/10.1117/12.515663

APA

Piskunov, S., Evarestov, R. A., Kotomin, E. A., Eglitis, R. I., & Borstel, G. (2002). Large-Scale First-Principles Calculations of Fe-doped SrTiO3. Proceedings of SPIE - The International Society for Optical Engineering, 5122, 271-279. https://doi.org/10.1117/12.515663

Vancouver

Piskunov S, Evarestov RA, Kotomin EA, Eglitis RI, Borstel G. Large-Scale First-Principles Calculations of Fe-doped SrTiO3. Proceedings of SPIE - The International Society for Optical Engineering. 2002;5122:271-279. https://doi.org/10.1117/12.515663

Author

Piskunov, S. ; Evarestov, R. A. ; Kotomin, E. A. ; Eglitis, R. I. ; Borstel, G. / Large-Scale First-Principles Calculations of Fe-doped SrTiO3. в: Proceedings of SPIE - The International Society for Optical Engineering. 2002 ; Том 5122. стр. 271-279.

BibTeX

@article{559149271d5c4a0aa006565679e71ed6,
title = "Large-Scale First-Principles Calculations of Fe-doped SrTiO3",
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.",
keywords = "Ab initio calculations, Atomic and electronic structure, Defects, Hartree-Fock, Oxides, Perovskites, Transition metals",
author = "S. Piskunov and Evarestov, {R. A.} and Kotomin, {E. A.} and Eglitis, {R. I.} and G. Borstel",
year = "2002",
doi = "10.1117/12.515663",
language = "English",
volume = "5122",
pages = "271--279",
journal = "Proceedings of SPIE - The International Society for Optical Engineering",
issn = "0277-786X",
publisher = "SPIE",
note = "Advanced Organic and Inorganic Optical Materials ; Conference date: 19-08-2002 Through 22-08-2002",

}

RIS

TY - JOUR

T1 - Large-Scale First-Principles Calculations of Fe-doped SrTiO3

AU - Piskunov, S.

AU - Evarestov, R. A.

AU - Kotomin, E. A.

AU - Eglitis, R. I.

AU - Borstel, G.

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - Ab initio calculations

KW - Atomic and electronic structure

KW - Defects

KW - Hartree-Fock

KW - Oxides

KW - Perovskites

KW - Transition metals

UR - http://www.scopus.com/inward/record.url?scp=0344082138&partnerID=8YFLogxK

U2 - 10.1117/12.515663

DO - 10.1117/12.515663

M3 - Conference article

AN - SCOPUS:0344082138

VL - 5122

SP - 271

EP - 279

JO - Proceedings of SPIE - The International Society for Optical Engineering

JF - Proceedings of SPIE - The International Society for Optical Engineering

SN - 0277-786X

T2 - Advanced Organic and Inorganic Optical Materials

Y2 - 19 August 2002 through 22 August 2002

ER -

ID: 84355421