Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method

Autores
Grad, Gabriela Beatriz; González, Enrique. R.; Torres Díaz, Jorge; Bonzi, Edgardo
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission spectra for the K and L2;3 edges of Mg and O atoms were calculated including a core hole in order to study the electronic structure of valence and conduction bands of the system. Both kinds of spectra were compared with experimental data obtaining a very good agreement and the improvement in the spectra due to the use of Tran Blaha modified Becke-Johnson (TB-mBJ)potential is manifested. This potential describes better the insulator properties, produces a band gap that is in good agreement with the experimental value and improves the intensities and the structure of the spectra. Was interesting to find the presenceof Mg d states below the Fermi energy in the equilibrium volume of MgO. The XANES experiments were better reproduced by introducing the full core hole in the calculationsusing TB-mBJ potential while for XES the best agreement was obtained without core hole. The Bader?s topological method was employed to analyse the ionic behaviour. Using the electronic charges obtained with the Bader?s Method and the equilibrium lattice parameter, we obtained the value of the Lattice Energy and we compared it with the value obtained by the Born-Haber cycle showing a good agreement. The charge density for MgO was plotted, and a maximally localized Wannier function for O is shown.
Fil: Grad, Gabriela Beatriz. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
Fil: González, Enrique. R.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
Fil: Torres Díaz, Jorge. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; Argentina
Fil: Bonzi, Edgardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
Materia
CORE HOLE
K AND L 2,3 EDGES
AB-INITIO CALCULATIONS
XANES, XES
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:11336/133603
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/133603
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW methodGrad, Gabriela BeatrizGonzález, Enrique. R.Torres Díaz, JorgeBonzi, EdgardoCORE HOLEK AND L 2,3 EDGESAB-INITIO CALCULATIONSXANES, XEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission spectra for the K and L2;3 edges of Mg and O atoms were calculated including a core hole in order to study the electronic structure of valence and conduction bands of the system. Both kinds of spectra were compared with experimental data obtaining a very good agreement and the improvement in the spectra due to the use of Tran Blaha modified Becke-Johnson (TB-mBJ)potential is manifested. This potential describes better the insulator properties, produces a band gap that is in good agreement with the experimental value and improves the intensities and the structure of the spectra. Was interesting to find the presenceof Mg d states below the Fermi energy in the equilibrium volume of MgO. The XANES experiments were better reproduced by introducing the full core hole in the calculationsusing TB-mBJ potential while for XES the best agreement was obtained without core hole. The Bader?s topological method was employed to analyse the ionic behaviour. Using the electronic charges obtained with the Bader?s Method and the equilibrium lattice parameter, we obtained the value of the Lattice Energy and we compared it with the value obtained by the Born-Haber cycle showing a good agreement. The charge density for MgO was plotted, and a maximally localized Wannier function for O is shown.Fil: Grad, Gabriela Beatriz. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; ArgentinaFil: González, Enrique. R.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; ArgentinaFil: Torres Díaz, Jorge. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; ArgentinaFil: Bonzi, Edgardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; ArgentinaSciencedomain international2018-10-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/133603Grad, Gabriela Beatriz; González, Enrique. R.; Torres Díaz, Jorge; Bonzi, Edgardo; Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method; Sciencedomain international; Journal of Materials Science Research and Reviews; 1; 3; 5-10-2018; 1-142347-565X2321-6212CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.9734/JMSRR/2018/43380info:eu-repo/semantics/altIdentifier/url/https://journaljmsrr.com/index.php/JMSRR/article/view/13160info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-06-10T10:09:23Zoai:ri.conicet.gov.ar:11336/133603instacron: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:34982026-06-10 10:09:24.305CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
title Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
spellingShingle Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
Grad, Gabriela Beatriz
CORE HOLE
K AND L 2,3 EDGES
AB-INITIO CALCULATIONS
XANES, XES
title_short Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
title_full Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
title_fullStr Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
title_full_unstemmed Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
title_sort Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method
dc.creator.none.fl_str_mv Grad, Gabriela Beatriz
González, Enrique. R.
Torres Díaz, Jorge
Bonzi, Edgardo
author Grad, Gabriela Beatriz
author_facet Grad, Gabriela Beatriz
González, Enrique. R.
Torres Díaz, Jorge
Bonzi, Edgardo
author_role author
author2 González, Enrique. R.
Torres Díaz, Jorge
Bonzi, Edgardo
author2_role author
author
author
dc.subject.none.fl_str_mv CORE HOLE
K AND L 2,3 EDGES
AB-INITIO CALCULATIONS
XANES, XES
topic CORE HOLE
K AND L 2,3 EDGES
AB-INITIO CALCULATIONS
XANES, XES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission spectra for the K and L2;3 edges of Mg and O atoms were calculated including a core hole in order to study the electronic structure of valence and conduction bands of the system. Both kinds of spectra were compared with experimental data obtaining a very good agreement and the improvement in the spectra due to the use of Tran Blaha modified Becke-Johnson (TB-mBJ)potential is manifested. This potential describes better the insulator properties, produces a band gap that is in good agreement with the experimental value and improves the intensities and the structure of the spectra. Was interesting to find the presenceof Mg d states below the Fermi energy in the equilibrium volume of MgO. The XANES experiments were better reproduced by introducing the full core hole in the calculationsusing TB-mBJ potential while for XES the best agreement was obtained without core hole. The Bader?s topological method was employed to analyse the ionic behaviour. Using the electronic charges obtained with the Bader?s Method and the equilibrium lattice parameter, we obtained the value of the Lattice Energy and we compared it with the value obtained by the Born-Haber cycle showing a good agreement. The charge density for MgO was plotted, and a maximally localized Wannier function for O is shown.
Fil: Grad, Gabriela Beatriz. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
Fil: González, Enrique. R.. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
Fil: Torres Díaz, Jorge. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba; Argentina
Fil: Bonzi, Edgardo. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomia y Física. Grupo de Espectroscopia Atomica y Nuclear; Argentina
description In this work we calculated MgO ab initio X-ray Absorption and Emission spectra using the Full Potential Linearized Augmented Plane Wave method within the Density Functional Theory formalism. The X-ray Absorption and Emission spectra for the K and L2;3 edges of Mg and O atoms were calculated including a core hole in order to study the electronic structure of valence and conduction bands of the system. Both kinds of spectra were compared with experimental data obtaining a very good agreement and the improvement in the spectra due to the use of Tran Blaha modified Becke-Johnson (TB-mBJ)potential is manifested. This potential describes better the insulator properties, produces a band gap that is in good agreement with the experimental value and improves the intensities and the structure of the spectra. Was interesting to find the presenceof Mg d states below the Fermi energy in the equilibrium volume of MgO. The XANES experiments were better reproduced by introducing the full core hole in the calculationsusing TB-mBJ potential while for XES the best agreement was obtained without core hole. The Bader?s topological method was employed to analyse the ionic behaviour. Using the electronic charges obtained with the Bader?s Method and the equilibrium lattice parameter, we obtained the value of the Lattice Energy and we compared it with the value obtained by the Born-Haber cycle showing a good agreement. The charge density for MgO was plotted, and a maximally localized Wannier function for O is shown.
publishDate 2018
dc.date.none.fl_str_mv 2018-10-05
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/11336/133603
Grad, Gabriela Beatriz; González, Enrique. R.; Torres Díaz, Jorge; Bonzi, Edgardo; Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method; Sciencedomain international; Journal of Materials Science Research and Reviews; 1; 3; 5-10-2018; 1-14
2347-565X
2321-6212
CONICET Digital
CONICET
url http://hdl.handle.net/11336/133603
identifier_str_mv Grad, Gabriela Beatriz; González, Enrique. R.; Torres Díaz, Jorge; Bonzi, Edgardo; Analysis of electronic structure and X-ray absorption and emission spectra in MgO within the FP-LAPW method; Sciencedomain international; Journal of Materials Science Research and Reviews; 1; 3; 5-10-2018; 1-14
2347-565X
2321-6212
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.9734/JMSRR/2018/43380
info:eu-repo/semantics/altIdentifier/url/https://journaljmsrr.com/index.php/JMSRR/article/view/13160
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
dc.publisher.none.fl_str_mv Sciencedomain international
publisher.none.fl_str_mv Sciencedomain international
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 12.957546

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