A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

Yu F. Zhukovskii; E. A. Kotomin; S. Piskunov; D. E. Ellis

doi:10.1016/j.ssc.2009.05.023

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO₃, PbZrO₃ and SrTiO₃ perovskites

Yu F. Zhukovskii^*, E. A. Kotomin, S. Piskunov, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

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

51 Scopus citations

Abstract

Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (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. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.

Original language	English (US)
Pages (from-to)	1359-1362
Number of pages	4
Journal	Solid State Communications
Volume	149
Issue number	33-34
DOIs	https://doi.org/10.1016/j.ssc.2009.05.023
State	Published - Sep 2009

Keywords

A. ABO perovskites
C. Oxygen vacancies
D. Optical properties
E. ab initio calculations

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/j.ssc.2009.05.023

Cite this

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title = "A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites",

abstract = "Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (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. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.",

keywords = "A. ABO perovskites, C. Oxygen vacancies, D. Optical properties, E. ab initio calculations",

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

note = "Funding Information: This study was supported by the Latvian National Program on Materials Science as well as the MRSEC Program of the National Science Foundation (DMR-0520513) at the Materials Research Center of Northwestern University (NU), Evanston (USA). SP gratefully acknowledges also funding from the European Social Fund (ESF). Authors kindly thank J. Maier, A. Sternberg, V. Alexandrov, R.A. Evarestov, E. Heifets, C. Pisani, E. Spohr, and F. Illas for many stimulating discussions. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.",

year = "2009",

month = sep,

doi = "10.1016/j.ssc.2009.05.023",

language = "English (US)",

volume = "149",

pages = "1359--1362",

journal = "Solid State Communications",

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TY - JOUR

T1 - A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

AU - Zhukovskii, Yu F.

AU - Kotomin, E. A.

AU - Piskunov, S.

AU - Ellis, D. E.

N1 - Funding Information: This study was supported by the Latvian National Program on Materials Science as well as the MRSEC Program of the National Science Foundation (DMR-0520513) at the Materials Research Center of Northwestern University (NU), Evanston (USA). SP gratefully acknowledges also funding from the European Social Fund (ESF). Authors kindly thank J. Maier, A. Sternberg, V. Alexandrov, R.A. Evarestov, E. Heifets, C. Pisani, E. Spohr, and F. Illas for many stimulating discussions. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.

PY - 2009/9

Y1 - 2009/9

N2 - Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (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. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.

AB - Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral O vacancies (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. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties.

KW - A. ABO perovskites

KW - C. Oxygen vacancies

KW - D. Optical properties

KW - E. ab initio calculations

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