LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)

The electronic and structural properties of bulk goethite and Al-rich goethite were studied on the basis of spin-polarized DFT at the LDA+U and GGA(PW91)+U levels. Firstly, the periodic model of bulk goethite was optimized varying the value of Ueff. Considering all the results obtained we can conclu...

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Detalles Bibliográficos
Autores: Fuente, Silvia Andrea, Belleli, Patricia, Castellani, Norberto Jorge, Avena, Marcelo Javier
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2013
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/1984
Acceso en línea:http://hdl.handle.net/11336/1984
Access Level:acceso abierto
Palabra clave:Goethite Bulk
Periodic Dft
Dft+U
Al Substitution
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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spelling LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)Fuente, Silvia AndreaBelleli, PatriciaCastellani, Norberto JorgeAvena, Marcelo JavierGoethite BulkPeriodic DftDft+UAl Substitutionhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The electronic and structural properties of bulk goethite and Al-rich goethite were studied on the basis of spin-polarized DFT at the LDA+U and GGA(PW91)+U levels. Firstly, the periodic model of bulk goethite was optimized varying the value of Ueff. Considering all the results obtained we can conclude that the bulk goethite described at the GGA+U level with Ueff = 6 eV gives us the better agreement with different physical properties. The results of magnetic moments of Fe ions, the DOS analysis and the Bader atomic charges identify goethite as an antiferromagnetic Fe(III) compound. For Al-rich goethite the GGA+U (Ueff = 6 eV) approach was used. The isomorphous substitution of one Fe ion with Al ion produces the reduction of the cell parameters with respect to the bulk goethite. Regarding the magnetic ordering, it was observed that Fe atoms surrounding the Al atom must have the same spin projection, i.e., spin up or down. The charge density was changed with the addition of Al ion, producing a depletion where the ion is located and some electron redistribution in the zone of the oxygen atoms surrounding the Al ion. This behavior produces some small magnetization in these O ions.Fil: Fuente, Silvia Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; ArgentinaFil: Belleli, Patricia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Física del Sur; ArgentinaFil: Avena, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico - CONICET - Bahía Blanca. Instituto de Química del Sur; ArgentinaElsevier2013-01-15info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/1984Fuente, Silvia Andrea; Belleli, Patricia; Castellani, Norberto Jorge; Avena, Marcelo Javier; LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH); Elsevier; Materials Chemistry and Physics; 137; 3; 15-1-2013; 1012-10200254-0584enginfo:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0254058412009479info:eu-repo/semantics/altIdentifier/doi/doi:10.1016/j.matchemphys.2012.11.017info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T13:56:02Zoai:ri.conicet.gov.ar:11336/1984instacron: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:34982024-05-08 13:56:02.961CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
title LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
spellingShingle LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
Fuente, Silvia Andrea
Goethite Bulk
Periodic Dft
Dft+U
Al Substitution
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
title_full LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
title_fullStr LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
title_full_unstemmed LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
title_sort LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
dc.creator.none.fl_str_mv Fuente, Silvia Andrea
Belleli, Patricia
Castellani, Norberto Jorge
Avena, Marcelo Javier
author Fuente, Silvia Andrea
author_facet Fuente, Silvia Andrea
Belleli, Patricia
Castellani, Norberto Jorge
Avena, Marcelo Javier
author_role author
author2 Belleli, Patricia
Castellani, Norberto Jorge
Avena, Marcelo Javier
author2_role author
author
author
dc.subject.none.fl_str_mv Goethite Bulk
Periodic Dft
Dft+U
Al Substitution
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic Goethite Bulk
Periodic Dft
Dft+U
Al Substitution
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description The electronic and structural properties of bulk goethite and Al-rich goethite were studied on the basis of spin-polarized DFT at the LDA+U and GGA(PW91)+U levels. Firstly, the periodic model of bulk goethite was optimized varying the value of Ueff. Considering all the results obtained we can conclude that the bulk goethite described at the GGA+U level with Ueff = 6 eV gives us the better agreement with different physical properties. The results of magnetic moments of Fe ions, the DOS analysis and the Bader atomic charges identify goethite as an antiferromagnetic Fe(III) compound. For Al-rich goethite the GGA+U (Ueff = 6 eV) approach was used. The isomorphous substitution of one Fe ion with Al ion produces the reduction of the cell parameters with respect to the bulk goethite. Regarding the magnetic ordering, it was observed that Fe atoms surrounding the Al atom must have the same spin projection, i.e., spin up or down. The charge density was changed with the addition of Al ion, producing a depletion where the ion is located and some electron redistribution in the zone of the oxygen atoms surrounding the Al ion. This behavior produces some small magnetization in these O ions.
publishDate 2013
dc.date.none.fl_str_mv 2013-01-15
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/11336/1984
Fuente, Silvia Andrea; Belleli, Patricia; Castellani, Norberto Jorge; Avena, Marcelo Javier; LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH); Elsevier; Materials Chemistry and Physics; 137; 3; 15-1-2013; 1012-1020
0254-0584
url http://hdl.handle.net/11336/1984
identifier_str_mv Fuente, Silvia Andrea; Belleli, Patricia; Castellani, Norberto Jorge; Avena, Marcelo Javier; LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH); Elsevier; Materials Chemistry and Physics; 137; 3; 15-1-2013; 1012-1020
0254-0584
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/S0254058412009479
info:eu-repo/semantics/altIdentifier/doi/doi:10.1016/j.matchemphys.2012.11.017
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 Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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 15,198674

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