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dc.contributor.author
Navarro, J. L.
dc.contributor.author
Albanesi, Eduardo Aldo
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Vidal, Ricardo Alberto
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Ferron, Julio
dc.date.available
2017-12-07T21:14:27Z
dc.date.issued
2016-07
dc.identifier.citation
Navarro, J. L.; Albanesi, Eduardo Aldo; Vidal, Ricardo Alberto; Ferron, Julio; A study on the structural, electronic and optical properties of the α-AlF3 compound; Elsevier; Materials Research Bulletin; 83; 7-2016; 615-622
dc.identifier.issn
0025-5408
dc.identifier.uri
http://hdl.handle.net/11336/30033
dc.description.abstract
The structural, electronic and optical properties ofthe insulator a-AlF3 are investigated by first principles calculations using density functional theory, and the band gap and optical response is measured. Our calculations use the generalized gradient approximation for the exchange and correlation potential, within a pseudopotential scheme. In order to improve the ground state formulation for the electronic and optical properties, we included many body effects through the GW approximation for the band gap and the Bethe–Salpeter equation for the excitonic effects in the optical calculations. We contrast our calculations with experiments, by combining Ultraviolet and X-ray photoelectron spectroscopies on AlF3 films grown over Cu(100) to determine the electronic structure, and electron energy loss spectra (EELS) to compare the optical spectra. The density of states shows the important role of F-p states in the bonding, and the band structure reveals the direct band gap at the G point of the material, with a value of 10.81 eV obtained within the GW approximation, in very good agreement with the experimental value of 10 eV. We also calculated the imaginary e2(v) and reale1(v) parts ofthe dielectric function,the refractive index, the extinction coefficient, the reflectivity at normal incidence, and the electron energy loss spectrum which is in reasonable agreement with the experimental curve, obtaining the main peak in the region about 25 eV. With the Bethe–Salpeter equation we calculated the energy loss spectra of the low energy region above the band gap, where we found excitonic effects that explain the observed experimental peak in this region.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.subject.classification
Compuestos
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Ingeniería de los Materiales
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INGENIERÍAS Y TECNOLOGÍAS
dc.title
A study on the structural, electronic and optical properties of the α-AlF3 compound
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-10-13T19:55:00Z
dc.journal.volume
83
dc.journal.pagination
615-622
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Navarro, J. L.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
dc.description.fil
Fil: Albanesi, Eduardo Aldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina. Universidad Nacional de Entre Ríos; Argentina
dc.description.fil
Fil: Vidal, Ricardo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.description.fil
Fil: Ferron, Julio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.journal.title
Materials Research Bulletin
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0025540816303105
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.materresbull.2016.07.007
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