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

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

doi:10.1117/12.515663

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

S. Piskunov^*
, R. A. Evarestov
, E. A. Kotomin
, R. I. Eglitis
, G. Borstel

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Osnabrück University
St. Petersburg State University

Research output: Contribution to journal › Conference article › peer-review

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.

Original language	English
Pages (from-to)	271-279
Number of pages	9
Journal	Proceedings of SPIE - The International Society for Optical Engineering
Volume	5122
DOIs	https://doi.org/10.1117/12.515663
Publication status	Published - 2002
Event	PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials - Riga, Latvia Duration: 19 Aug 2002 → 22 Aug 2002

Keywords

Ab initio calculations
Atomic and electronic structure
Defects
Hartree-Fock
Oxides
Perovskites
Transition metals

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10.1117/12.515663

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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 = "PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials ; Conference date: 19-08-2002 Through 22-08-2002",

}

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 - https://www.scopus.com/pages/publications/0344082138

U2 - 10.1117/12.515663

DO - 10.1117/12.515663

M3 - Conference article

AN - SCOPUS:0344082138

SN - 0277-786X

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

T2 - PROCEEDINGS OF SPIE SPIE - The International Society for Optical Engineering: Advanced Organic and Inorganic Optical Materials

Y2 - 19 August 2002 through 22 August 2002

ER -

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

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Keywords

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