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Title: Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis

Abstract

Using band symmetry analysis and density functional theory calculations, we reveal the origin of why oxygen vacancy (V{sub O}) energy levels are shallow in some ABO{sub 3} perovskites, such as SrTiO{sub 3}, but are deep in some others, such as LaAlO{sub 3}. We show that this diverse behavior can be explained by the symmetry of the perovskite structure and the location (A or B site) of the metal atoms with low d orbital energies, such as Ti and La atoms. When the conduction band minimum (CBM) is an antibonding {Gamma}12 state, which is usually associated with the metal atom with low d orbital energies at the A site (e.g., LaAlO{sub 3}), then the V{sub O} energy levels are deep inside the gap. Otherwise, if the CBM is the nonbonding {Gamma}25{prime} state, which is usually associated with metal atoms with low d orbital energies at the B site (e.g., SrTiO{sub 3}), then the V{sub O} energy levels are shallow and often above the CBM. The V{sub O} energy level is also deep for some uncommon ABO{sub 3} perovskite materials that possess a low s orbital, or large-size cations, and an antibonding {Gamma}{sub 1} state CBM, such as ZnTiO{sub 3}. Our results,more » therefore, provide guidelines for designing ABO{sub 3} perovskite materials with desired functional behaviors.« less

Authors:
; ; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1049001
Report Number(s):
NREL/JA-5900-55686
TRN: US201217%%272
DOE Contract Number:  
AC36-08GO28308
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 85; Journal Issue: 20; Related Information: Article No. 201201(R)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; CATIONS; ENERGY LEVELS; FUNCTIONALS; ORIGIN; OXYGEN; PEROVSKITE; PEROVSKITES; RECOMMENDATIONS; SYMMETRY; VACANCIES; ferroelectricity; superconductivity; photoelectrochemical sensitivity

Citation Formats

Yin, Wan-Jian, Wei, Su-Huai, Al-Jassim, Mowafak M., and Yan, Yanfa F. Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis. United States: N. p., 2012. Web. doi:10.1103/PhysRevB.85.201201.
Yin, Wan-Jian, Wei, Su-Huai, Al-Jassim, Mowafak M., & Yan, Yanfa F. Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis. United States. https://doi.org/10.1103/PhysRevB.85.201201
Yin, Wan-Jian, Wei, Su-Huai, Al-Jassim, Mowafak M., and Yan, Yanfa F. 2012. "Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis". United States. https://doi.org/10.1103/PhysRevB.85.201201.
@article{osti_1049001,
title = {Origin of the Diverse Behavior of Oxygen Vacancies in ABO3 Perovskites: A Symmetry Based Analysis},
author = {Yin, Wan-Jian and Wei, Su-Huai and Al-Jassim, Mowafak M. and Yan, Yanfa F.},
abstractNote = {Using band symmetry analysis and density functional theory calculations, we reveal the origin of why oxygen vacancy (V{sub O}) energy levels are shallow in some ABO{sub 3} perovskites, such as SrTiO{sub 3}, but are deep in some others, such as LaAlO{sub 3}. We show that this diverse behavior can be explained by the symmetry of the perovskite structure and the location (A or B site) of the metal atoms with low d orbital energies, such as Ti and La atoms. When the conduction band minimum (CBM) is an antibonding {Gamma}12 state, which is usually associated with the metal atom with low d orbital energies at the A site (e.g., LaAlO{sub 3}), then the V{sub O} energy levels are deep inside the gap. Otherwise, if the CBM is the nonbonding {Gamma}25{prime} state, which is usually associated with metal atoms with low d orbital energies at the B site (e.g., SrTiO{sub 3}), then the V{sub O} energy levels are shallow and often above the CBM. The V{sub O} energy level is also deep for some uncommon ABO{sub 3} perovskite materials that possess a low s orbital, or large-size cations, and an antibonding {Gamma}{sub 1} state CBM, such as ZnTiO{sub 3}. Our results, therefore, provide guidelines for designing ABO{sub 3} perovskite materials with desired functional behaviors.},
doi = {10.1103/PhysRevB.85.201201},
url = {https://www.osti.gov/biblio/1049001}, journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 20,
volume = 85,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2012},
month = {Tue May 15 00:00:00 EDT 2012}
}

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