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

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

doi:10.1557/proc-731-w3.12

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

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

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

St. Petersburg State University
Osnabrück University

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

1 Atsauce (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	237-242
Lapu skaits	6
Žurnāls	Materials Research Society Symposium - Proceedings
Sējums	731
DOIs	https://doi.org/10.1557/proc-731-w3.12
Publikācijas statuss	Publicēts - 2002
Pasākums	Modeling and Numerical Simulation of Materials Behavior and Evolution - San Francisco, CA, Amerikas Savienotās Valstis Ilgums: 2 apr. 2002 → 5 apr. 2002

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10.1557/proc-731-w3.12

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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",

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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 - https://www.scopus.com/pages/publications/0036456854

U2 - 10.1557/proc-731-w3.12

DO - 10.1557/proc-731-w3.12

M3 - Conference article

AN - SCOPUS:0036456854

SN - 0272-9172

VL - 731

SP - 237

EP - 242

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

T2 - Modeling and Numerical Simulation of Materials Behavior and Evolution

Y2 - 2 April 2002 through 5 April 2002

ER -