Ab initio calculations of Nb doped SrTiO3

R. I. Eglitis; E. A. Kotomin

doi:10.1016/j.physb.2010.04.033

Ab initio calculations of Nb doped SrTiO3

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics
Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

Max Planck Insitutfür Festköperforschung

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO₃ using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.

Original language	English
Pages (from-to)	3164-3166
Journal	Physica B: Condensed Matter
Volume	405
Issue number	15
DOIs	https://doi.org/10.1016/j.physb.2010.04.033
Publication status	Published - 2010

OECD Field of Science

1.3 Physical Sciences

Keywords

Ab initio calculations
Defects atomic and electronic structure
Nb doped SrTiO

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10.1016/j.physb.2010.04.033

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title = "Ab initio calculations of Nb doped SrTiO3",

abstract = "We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.",

keywords = "Ab initio calculations, Defects atomic and electronic structure, Nb doped SrTiO",

author = "Eglitis, \{R. I.\} and Kotomin, \{E. A.\}",

year = "2010",

doi = "10.1016/j.physb.2010.04.033",

language = "English",

volume = "405",

pages = "3164--3166",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

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TY - JOUR

T1 - Ab initio calculations of Nb doped SrTiO3

AU - Eglitis, R. I.

AU - Kotomin, E. A.

PY - 2010

Y1 - 2010

N2 - We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.

AB - We present and discuss the results of the large scale Hartree-Fock calculations of Nb impurities substituting for Ti ions in SrTiO3 using ab initio computer code CRYSTAL and several supercells containing up to 135 atoms. The local structure optimisation, the electronic charge redistribution, chemical bond covalence and the band-structure changes induced by the defect are analysed. According to the results of our calculations, Nb is a shallow donor; six nearest O ions are slightly displaced outwards from the Nb ion. The calculated bond population between nearest Ti and O ions (64 me) is much larger than that between Nb and O ions (8 me), since Nb impurity is more ionic than the host Ti.

KW - Ab initio calculations

KW - Defects atomic and electronic structure

KW - Nb doped SrTiO

UR - http://www.sciencedirect.com/science/article/pii/S0921452610003959

UR - https://www.scopus.com/pages/publications/77954314153

U2 - 10.1016/j.physb.2010.04.033

DO - 10.1016/j.physb.2010.04.033

M3 - Article

AN - SCOPUS:77954314153

SN - 0921-4526

VL - 405

SP - 3164

EP - 3166

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 15

ER -

Ab initio calculations of Nb doped SrTiO3

Abstract

OECD Field of Science

Keywords

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