Probing electronic structure of stoichiometric and defective Sn O2

Autores
Moreno, Mario Sergio Jesus; Kas, J. J.; Ma, C.; Wang, F.; Rehr, J. J.; Malac, M.
Año de publicación
2017
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure of stoichiometric tin dioxide (SnO2) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen-K (O-K) edge. The spectral measurements were performed both at room and at high temperatures (773 K) and compared to ab initio calculations carried out using the real-space multiple-scattering and linearized augmented-plane-wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy-dependent damping is calculated to account for vibrational effects. Results from this paper demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when nonspherical potentials and quasiparticle self-energy effects are considered and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, also are predicted. Our predictions support the use of O-K EELS as a probe of the defect structures in SnO2 surfaces and nanoparticles.
Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Kas, J. J.. University of Washington; Estados Unidos
Fil: Ma, C.. Hunan University; China
Fil: Wang, F.. National Institute for Nanotechnology; Canadá
Fil: Rehr, J. J.. University of Washington; Estados Unidos
Fil: Malac, M.. National Institute for Nanotechnology; Canadá
Materia
Electronic Structure
Eels
Sno2
Oxygen Vacancy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/57941
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/57941
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Probing electronic structure of stoichiometric and defective Sn O2Moreno, Mario Sergio JesusKas, J. J.Ma, C.Wang, F.Rehr, J. J.Malac, M.Electronic StructureEelsSno2Oxygen Vacancyhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure of stoichiometric tin dioxide (SnO2) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen-K (O-K) edge. The spectral measurements were performed both at room and at high temperatures (773 K) and compared to ab initio calculations carried out using the real-space multiple-scattering and linearized augmented-plane-wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy-dependent damping is calculated to account for vibrational effects. Results from this paper demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when nonspherical potentials and quasiparticle self-energy effects are considered and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, also are predicted. Our predictions support the use of O-K EELS as a probe of the defect structures in SnO2 surfaces and nanoparticles.Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaFil: Kas, J. J.. University of Washington; Estados UnidosFil: Ma, C.. Hunan University; ChinaFil: Wang, F.. National Institute for Nanotechnology; CanadáFil: Rehr, J. J.. University of Washington; Estados UnidosFil: Malac, M.. National Institute for Nanotechnology; CanadáAmerican Physical Society2017-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/57941Moreno, Mario Sergio Jesus; Kas, J. J.; Ma, C.; Wang, F.; Rehr, J. J.; et al.; Probing electronic structure of stoichiometric and defective Sn O2; American Physical Society; Physical Review B; 95; 24; 6-2017; 1-72469-99692469-9950CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.95.245206info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.245206info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:21:13Zoai:ri.conicet.gov.ar:11336/57941instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 12:21:14.248CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Probing electronic structure of stoichiometric and defective Sn O2
title Probing electronic structure of stoichiometric and defective Sn O2
spellingShingle Probing electronic structure of stoichiometric and defective Sn O2
Moreno, Mario Sergio Jesus
Electronic Structure
Eels
Sno2
Oxygen Vacancy
title_short Probing electronic structure of stoichiometric and defective Sn O2
title_full Probing electronic structure of stoichiometric and defective Sn O2
title_fullStr Probing electronic structure of stoichiometric and defective Sn O2
title_full_unstemmed Probing electronic structure of stoichiometric and defective Sn O2
title_sort Probing electronic structure of stoichiometric and defective Sn O2
dc.creator.none.fl_str_mv Moreno, Mario Sergio Jesus
Kas, J. J.
Ma, C.
Wang, F.
Rehr, J. J.
Malac, M.
author Moreno, Mario Sergio Jesus
author_facet Moreno, Mario Sergio Jesus
Kas, J. J.
Ma, C.
Wang, F.
Rehr, J. J.
Malac, M.
author_role author
author2 Kas, J. J.
Ma, C.
Wang, F.
Rehr, J. J.
Malac, M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Electronic Structure
Eels
Sno2
Oxygen Vacancy
topic Electronic Structure
Eels
Sno2
Oxygen Vacancy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The electronic structure of stoichiometric tin dioxide (SnO2) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen-K (O-K) edge. The spectral measurements were performed both at room and at high temperatures (773 K) and compared to ab initio calculations carried out using the real-space multiple-scattering and linearized augmented-plane-wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy-dependent damping is calculated to account for vibrational effects. Results from this paper demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when nonspherical potentials and quasiparticle self-energy effects are considered and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, also are predicted. Our predictions support the use of O-K EELS as a probe of the defect structures in SnO2 surfaces and nanoparticles.
Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Kas, J. J.. University of Washington; Estados Unidos
Fil: Ma, C.. Hunan University; China
Fil: Wang, F.. National Institute for Nanotechnology; Canadá
Fil: Rehr, J. J.. University of Washington; Estados Unidos
Fil: Malac, M.. National Institute for Nanotechnology; Canadá
description The electronic structure of stoichiometric tin dioxide (SnO2) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen-K (O-K) edge. The spectral measurements were performed both at room and at high temperatures (773 K) and compared to ab initio calculations carried out using the real-space multiple-scattering and linearized augmented-plane-wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy-dependent damping is calculated to account for vibrational effects. Results from this paper demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when nonspherical potentials and quasiparticle self-energy effects are considered and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, also are predicted. Our predictions support the use of O-K EELS as a probe of the defect structures in SnO2 surfaces and nanoparticles.
publishDate 2017
dc.date.none.fl_str_mv 2017-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/57941
Moreno, Mario Sergio Jesus; Kas, J. J.; Ma, C.; Wang, F.; Rehr, J. J.; et al.; Probing electronic structure of stoichiometric and defective Sn O2; American Physical Society; Physical Review B; 95; 24; 6-2017; 1-7
2469-9969
2469-9950
CONICET Digital
CONICET
url http://hdl.handle.net/11336/57941
identifier_str_mv Moreno, Mario Sergio Jesus; Kas, J. J.; Ma, C.; Wang, F.; Rehr, J. J.; et al.; Probing electronic structure of stoichiometric and defective Sn O2; American Physical Society; Physical Review B; 95; 24; 6-2017; 1-7
2469-9969
2469-9950
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.95.245206
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.245206
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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