Electronic structure and soft magnetic properties of Se/FeSiAl (110) films

Autores
Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Juan, Alfredo; Setina Batic, Barbara; Jenko, Monika; Gonzalez, Estela Andrea; Jasen, Paula Verónica
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The Se adsorption at different coverages on DO3 FeSiAl(110) surface is studied using density functional theory (DFT). Se adsorption is favorable in almost all surface high-symmetry sites, except for the bridge site formed by Fe–Si atoms. The most stable is a hollow site formed by four Fe atoms with adsorption energy of −5.30 eV. When the coverages increase, the energies decrease in the case of hollow sites. The surface present a reconstruction after Se adsorption, being the most important at 1/2 ML. The local magnetic moment for Fe atoms increase for the type A (all nearst neighbours (nn) are Fe atoms) and decrease for the type B (nn are Fe, Si and Al atoms). The most affected metal orbitals are Fe 4s and 4p. In the case of the hollow site the surface Fe–Fe bond is weakened after Se adsorption. A Fe–Se bond is developed at all coverages in both sites being the most important on top (dFe–Se = 2.23 Å, OP: 0.774 at 1/4 ML). The first and second layer Fe–Fe bond increase at 1/4 ML and decrease at 1/2 and 1 ML. Small Se–Se bonding interaction appear at 1/2 ML and increase noticeable for 1 ML. For the top site, the Se–Se bond appears at all coverage. The Fe–Fe surface bonds also decrease its strength with respect to the clean surface at all coverage. The first and second layer Fe–Fe bond increase at all coverage.
Fil: Cardoso Schwindt, Virginia Araceli. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Setina Batic, Barbara. Institute of Metals and Technology; Eslovenia
Fil: Jenko, Monika. Institute of Metals and Technology; Eslovenia
Fil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
DO3 STRUCTURE
DFT
SOFT MAGNETIC
SURFACE SEGREGATION
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:11336/148567
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic structure and soft magnetic properties of Se/FeSiAl (110) filmsCardoso Schwindt, Virginia AraceliArdenghi, Juan SebastianBechthold, Pablo IgnacioJuan, AlfredoSetina Batic, BarbaraJenko, MonikaGonzalez, Estela AndreaJasen, Paula VerónicaDO3 STRUCTUREDFTSOFT MAGNETICSURFACE SEGREGATIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The Se adsorption at different coverages on DO3 FeSiAl(110) surface is studied using density functional theory (DFT). Se adsorption is favorable in almost all surface high-symmetry sites, except for the bridge site formed by Fe–Si atoms. The most stable is a hollow site formed by four Fe atoms with adsorption energy of −5.30 eV. When the coverages increase, the energies decrease in the case of hollow sites. The surface present a reconstruction after Se adsorption, being the most important at 1/2 ML. The local magnetic moment for Fe atoms increase for the type A (all nearst neighbours (nn) are Fe atoms) and decrease for the type B (nn are Fe, Si and Al atoms). The most affected metal orbitals are Fe 4s and 4p. In the case of the hollow site the surface Fe–Fe bond is weakened after Se adsorption. A Fe–Se bond is developed at all coverages in both sites being the most important on top (dFe–Se = 2.23 Å, OP: 0.774 at 1/4 ML). The first and second layer Fe–Fe bond increase at 1/4 ML and decrease at 1/2 and 1 ML. Small Se–Se bonding interaction appear at 1/2 ML and increase noticeable for 1 ML. For the top site, the Se–Se bond appears at all coverage. The Fe–Fe surface bonds also decrease its strength with respect to the clean surface at all coverage. The first and second layer Fe–Fe bond increase at all coverage.Fil: Cardoso Schwindt, Virginia Araceli. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Setina Batic, Barbara. Institute of Metals and Technology; EsloveniaFil: Jenko, Monika. Institute of Metals and Technology; EsloveniaFil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaElsevier Science2015-11-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/148567Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Juan, Alfredo; Setina Batic, Barbara; et al.; Electronic structure and soft magnetic properties of Se/FeSiAl (110) films; Elsevier Science; Applied Surface Science; 354; 1-11-2015; 401-4070169-4332CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433215009721info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.04.122info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:47Zoai:ri.conicet.gov.ar:11336/148567instacron: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:34982025-09-03 09:47:48.077CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
title Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
spellingShingle Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
Cardoso Schwindt, Virginia Araceli
DO3 STRUCTURE
DFT
SOFT MAGNETIC
SURFACE SEGREGATION
title_short Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
title_full Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
title_fullStr Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
title_full_unstemmed Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
title_sort Electronic structure and soft magnetic properties of Se/FeSiAl (110) films
dc.creator.none.fl_str_mv Cardoso Schwindt, Virginia Araceli
Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Juan, Alfredo
Setina Batic, Barbara
Jenko, Monika
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author Cardoso Schwindt, Virginia Araceli
author_facet Cardoso Schwindt, Virginia Araceli
Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Juan, Alfredo
Setina Batic, Barbara
Jenko, Monika
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author_role author
author2 Ardenghi, Juan Sebastian
Bechthold, Pablo Ignacio
Juan, Alfredo
Setina Batic, Barbara
Jenko, Monika
Gonzalez, Estela Andrea
Jasen, Paula Verónica
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv DO3 STRUCTURE
DFT
SOFT MAGNETIC
SURFACE SEGREGATION
topic DO3 STRUCTURE
DFT
SOFT MAGNETIC
SURFACE SEGREGATION
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 Se adsorption at different coverages on DO3 FeSiAl(110) surface is studied using density functional theory (DFT). Se adsorption is favorable in almost all surface high-symmetry sites, except for the bridge site formed by Fe–Si atoms. The most stable is a hollow site formed by four Fe atoms with adsorption energy of −5.30 eV. When the coverages increase, the energies decrease in the case of hollow sites. The surface present a reconstruction after Se adsorption, being the most important at 1/2 ML. The local magnetic moment for Fe atoms increase for the type A (all nearst neighbours (nn) are Fe atoms) and decrease for the type B (nn are Fe, Si and Al atoms). The most affected metal orbitals are Fe 4s and 4p. In the case of the hollow site the surface Fe–Fe bond is weakened after Se adsorption. A Fe–Se bond is developed at all coverages in both sites being the most important on top (dFe–Se = 2.23 Å, OP: 0.774 at 1/4 ML). The first and second layer Fe–Fe bond increase at 1/4 ML and decrease at 1/2 and 1 ML. Small Se–Se bonding interaction appear at 1/2 ML and increase noticeable for 1 ML. For the top site, the Se–Se bond appears at all coverage. The Fe–Fe surface bonds also decrease its strength with respect to the clean surface at all coverage. The first and second layer Fe–Fe bond increase at all coverage.
Fil: Cardoso Schwindt, Virginia Araceli. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Ardenghi, Juan Sebastian. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Bechthold, Pablo Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Juan, Alfredo. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Setina Batic, Barbara. Institute of Metals and Technology; Eslovenia
Fil: Jenko, Monika. Institute of Metals and Technology; Eslovenia
Fil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description The Se adsorption at different coverages on DO3 FeSiAl(110) surface is studied using density functional theory (DFT). Se adsorption is favorable in almost all surface high-symmetry sites, except for the bridge site formed by Fe–Si atoms. The most stable is a hollow site formed by four Fe atoms with adsorption energy of −5.30 eV. When the coverages increase, the energies decrease in the case of hollow sites. The surface present a reconstruction after Se adsorption, being the most important at 1/2 ML. The local magnetic moment for Fe atoms increase for the type A (all nearst neighbours (nn) are Fe atoms) and decrease for the type B (nn are Fe, Si and Al atoms). The most affected metal orbitals are Fe 4s and 4p. In the case of the hollow site the surface Fe–Fe bond is weakened after Se adsorption. A Fe–Se bond is developed at all coverages in both sites being the most important on top (dFe–Se = 2.23 Å, OP: 0.774 at 1/4 ML). The first and second layer Fe–Fe bond increase at 1/4 ML and decrease at 1/2 and 1 ML. Small Se–Se bonding interaction appear at 1/2 ML and increase noticeable for 1 ML. For the top site, the Se–Se bond appears at all coverage. The Fe–Fe surface bonds also decrease its strength with respect to the clean surface at all coverage. The first and second layer Fe–Fe bond increase at all coverage.
publishDate 2015
dc.date.none.fl_str_mv 2015-11-01
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/11336/148567
Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Juan, Alfredo; Setina Batic, Barbara; et al.; Electronic structure and soft magnetic properties of Se/FeSiAl (110) films; Elsevier Science; Applied Surface Science; 354; 1-11-2015; 401-407
0169-4332
CONICET Digital
CONICET
url http://hdl.handle.net/11336/148567
identifier_str_mv Cardoso Schwindt, Virginia Araceli; Ardenghi, Juan Sebastian; Bechthold, Pablo Ignacio; Juan, Alfredo; Setina Batic, Barbara; et al.; Electronic structure and soft magnetic properties of Se/FeSiAl (110) films; Elsevier Science; Applied Surface Science; 354; 1-11-2015; 401-407
0169-4332
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0169433215009721
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.apsusc.2015.04.122
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
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
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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