The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface: Ab initio calculations

Y. F. Zhukovskii; E. A. Kotomin; S. Piskunov; Y. A. Mastrikov; D. E. Ellis

doi:10.1080/00150190902852240

The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO₃ perovskite bulk and the (001) surface: Ab initio calculations

Y. F. Zhukovskii
, E. A. Kotomin
, S. Piskunov
, Y. A. Mastrikov
, D. E. Ellis

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

University of Latvia
Northwestern University
Max Planck Institute for Solid State Research
University of Duisburg-Essen

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

12 Citations (Scopus)

Abstract

We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.

Original language	English
Pages (from-to)	191-198
Number of pages	8
Journal	Ferroelectrics
Volume	379
Issue number	1 PART 2
DOIs	https://doi.org/10.1080/00150190902852240
Publication status	Published - 2009
Event	9th Russian-CIS-Baltic-Japanese Symposium on Ferroelectricity, RCBJSF-9 - Vilnius, Lithuania Duration: 15 Jun 2008 → 19 Jun 2008

Keywords

ABO perovskites
DFT calculations
F-center
Low index surfaces

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10.1080/00150190902852240

Cite this

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title = "The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface: Ab initio calculations",

abstract = "We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.",

keywords = "ABO perovskites, DFT calculations, F-center, Low index surfaces",

author = "Zhukovskii, \{Y. F.\} and Kotomin, \{E. A.\} and S. Piskunov and Mastrikov, \{Y. A.\} and Ellis, \{D. E.\}",

year = "2009",

doi = "10.1080/00150190902852240",

language = "English",

volume = "379",

pages = "191--198",

journal = "Ferroelectrics",

issn = "0015-0193",

publisher = "Taylor and Francis Ltd.",

number = "1 PART 2",

note = "9th Russian-CIS-Baltic-Japanese Symposium on Ferroelectricity, RCBJSF-9 ; Conference date: 15-06-2008 Through 19-06-2008",

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TY - JOUR

T1 - The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO3 perovskite bulk and the (001) surface

T2 - 9th Russian-CIS-Baltic-Japanese Symposium on Ferroelectricity, RCBJSF-9

AU - Zhukovskii, Y. F.

AU - Kotomin, E. A.

AU - Piskunov, S.

AU - Mastrikov, Y. A.

AU - Ellis, D. E.

PY - 2009

Y1 - 2009

N2 - We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.

AB - We employed the hybrid DFT-LCAO and GGA-PW approaches as implemented in the CRYSTAL and VASP codes, respectively, for large supercell calculations of neutral O vacancies with trapped electrons (known as F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared for three perovskites under study. We demonstrate how the difference in chemical composition of host materials leads to quite different defect properties.

KW - ABO perovskites

KW - DFT calculations

KW - F-center

KW - Low index surfaces

UR - https://www.scopus.com/pages/publications/77949293835

U2 - 10.1080/00150190902852240

DO - 10.1080/00150190902852240

M3 - Conference article

AN - SCOPUS:77949293835

SN - 0015-0193

VL - 379

SP - 191

EP - 198

JO - Ferroelectrics

JF - Ferroelectrics

IS - 1 PART 2

Y2 - 15 June 2008 through 19 June 2008

ER -

The effect of oxygen vacancies on the atomic and electronic structure of cubic ABO₃ perovskite bulk and the (001) surface: Ab initio calculations

Abstract

Keywords

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