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dc.contributor.author
Moreno, Mario Sergio Jesus
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dc.contributor.author
Kas, J. J.
dc.contributor.author
Ma, C.
dc.contributor.author
Wang, F.
dc.contributor.author
Rehr, J. J.
dc.contributor.author
Malac, M.
dc.date.available
2018-08-31T19:12:14Z
dc.date.issued
2017-06
dc.identifier.citation
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
dc.identifier.issn
2469-9969
dc.identifier.uri
http://hdl.handle.net/11336/57941
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Electronic Structure
dc.subject
Eels
dc.subject
Sno2
dc.subject
Oxygen Vacancy
dc.subject.classification
Astronomía
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Probing electronic structure of stoichiometric and defective Sn O2
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-08-31T14:08:53Z
dc.identifier.eissn
2469-9950
dc.journal.volume
95
dc.journal.number
24
dc.journal.pagination
1-7
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Maryland
dc.description.fil
Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
dc.description.fil
Fil: Kas, J. J.. University of Washington; Estados Unidos
dc.description.fil
Fil: Ma, C.. Hunan University; China
dc.description.fil
Fil: Wang, F.. National Institute for Nanotechnology; Canadá
dc.description.fil
Fil: Rehr, J. J.. University of Washington; Estados Unidos
dc.description.fil
Fil: Malac, M.. National Institute for Nanotechnology; Canadá
dc.journal.title
Physical Review B
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1103/PhysRevB.95.245206
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.245206
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