Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations

Autores
Moreno, Mario Sergio Jesus; Urones Garrote, Esteban; Otero Díaz, L. C.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The electronic structure of MgS and MgYb2S4 have been studied using the fine structure of the Mg-K, S-K,Mg-L2,3, S-L2,3and Yb-N5 edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb2S4a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states.
Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Urones Garrote, Esteban. Universidad Complutense de Madrid; España
Fil: Otero Díaz, L. C.. Universidad Complutense de Madrid; España
Materia
Sulfides
Electronic Structure
Eels
Multiple Scattering Calculations
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:11336/43773
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculationsMoreno, Mario Sergio JesusUrones Garrote, EstebanOtero Díaz, L. C.SulfidesElectronic StructureEelsMultiple Scattering Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The electronic structure of MgS and MgYb2S4 have been studied using the fine structure of the Mg-K, S-K,Mg-L2,3, S-L2,3and Yb-N5 edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb2S4a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states.Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; ArgentinaFil: Urones Garrote, Esteban. Universidad Complutense de Madrid; EspañaFil: Otero Díaz, L. C.. Universidad Complutense de Madrid; EspañaPergamon-Elsevier Science Ltd2015-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/43773Moreno, Mario Sergio Jesus; Urones Garrote, Esteban; Otero Díaz, L. C.; Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations; Pergamon-Elsevier Science Ltd; Micron; 73; 6-2015; 9-140968-4328CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.micron.2015.03.005info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0968432815000311info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:51:31Zoai:ri.conicet.gov.ar:11336/43773instacron: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 11:51:31.767CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
title Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
spellingShingle Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
Moreno, Mario Sergio Jesus
Sulfides
Electronic Structure
Eels
Multiple Scattering Calculations
title_short Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
title_full Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
title_fullStr Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
title_full_unstemmed Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
title_sort Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations
dc.creator.none.fl_str_mv Moreno, Mario Sergio Jesus
Urones Garrote, Esteban
Otero Díaz, L. C.
author Moreno, Mario Sergio Jesus
author_facet Moreno, Mario Sergio Jesus
Urones Garrote, Esteban
Otero Díaz, L. C.
author_role author
author2 Urones Garrote, Esteban
Otero Díaz, L. C.
author2_role author
author
dc.subject.none.fl_str_mv Sulfides
Electronic Structure
Eels
Multiple Scattering Calculations
topic Sulfides
Electronic Structure
Eels
Multiple Scattering Calculations
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 MgS and MgYb2S4 have been studied using the fine structure of the Mg-K, S-K,Mg-L2,3, S-L2,3and Yb-N5 edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb2S4a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states.
Fil: Moreno, Mario Sergio Jesus. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina
Fil: Urones Garrote, Esteban. Universidad Complutense de Madrid; España
Fil: Otero Díaz, L. C.. Universidad Complutense de Madrid; España
description The electronic structure of MgS and MgYb2S4 have been studied using the fine structure of the Mg-K, S-K,Mg-L2,3, S-L2,3and Yb-N5 edges measured by electron energy-loss spectroscopy (EELS). Our experimental results are compared with real-space full multiple scattering calculations as incorporated in the FEFF9.6 code. All edges are very well reproduced. Total and partial densities of states have been calculated. The calculated densities of states of Mg and S are similar in both compounds. The energy distribution of these states suggests a covalent nature for both materials. For MgYb2S4a band gap smaller than for MgS is predicted. In this compound the top of the valence band and the bottom of the conduction band are dominated by Yb states.
publishDate 2015
dc.date.none.fl_str_mv 2015-06
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/11336/43773
Moreno, Mario Sergio Jesus; Urones Garrote, Esteban; Otero Díaz, L. C.; Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations; Pergamon-Elsevier Science Ltd; Micron; 73; 6-2015; 9-14
0968-4328
CONICET Digital
CONICET
url http://hdl.handle.net/11336/43773
identifier_str_mv Moreno, Mario Sergio Jesus; Urones Garrote, Esteban; Otero Díaz, L. C.; Electronic structure of MgS and MgYb2S4: Electron Energy-Loss Spectroscopy and self-consistent multiple scattering calculations; Pergamon-Elsevier Science Ltd; Micron; 73; 6-2015; 9-14
0968-4328
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.micron.2015.03.005
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0968432815000311
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 Pergamon-Elsevier Science Ltd
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd
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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