Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs

Autores
Horowitz, Claudio; Rigamonti, Santiago; Proetto, Cesar Ramon
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-moment method. Notably, in the search for solutions with different magnetizations, the KLI approximation leads to the sudden filling of electronic states for either majority or minority spin channels, and also to hysteresis effects, as the system crosses these points of discontinuity. These effects are completely missed by the local spin-density approximation (LSDA), which exhibits instead a continuous behavior. Close to the density corresponding to the Bloch instability of the homogeneous 3D electron gas, different exotic magnetic configurations appear, some of them featuring a spontaneous breaking of inversion symmetry around the slab center. As compared to the LSDA, the spin-dependent KLI approximation offers a moderate increase of the stability of a slab antiferromagnetic state.
Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
DFT
EXCHANGE
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:11336/118674
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabsHorowitz, ClaudioRigamonti, SantiagoProetto, Cesar RamonDFTEXCHANGEhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1The possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-moment method. Notably, in the search for solutions with different magnetizations, the KLI approximation leads to the sudden filling of electronic states for either majority or minority spin channels, and also to hysteresis effects, as the system crosses these points of discontinuity. These effects are completely missed by the local spin-density approximation (LSDA), which exhibits instead a continuous behavior. Close to the density corresponding to the Bloch instability of the homogeneous 3D electron gas, different exotic magnetic configurations appear, some of them featuring a spontaneous breaking of inversion symmetry around the slab center. As compared to the LSDA, the spin-dependent KLI approximation offers a moderate increase of the stability of a slab antiferromagnetic state.Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; ArgentinaFil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaAmerican Physical Society2019-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/118674Horowitz, Claudio; Rigamonti, Santiago; Proetto, Cesar Ramon; Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs; American Physical Society; Physical Review B; 99; 23; 6-2019; 23511101-235111122469-99692469-9950CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.235111info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.99.235111info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-10T13:24:22Zoai:ri.conicet.gov.ar:11336/118674instacron: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:34982025-09-10 13:24:22.866CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
title Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
spellingShingle Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
Horowitz, Claudio
DFT
EXCHANGE
title_short Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
title_full Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
title_fullStr Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
title_full_unstemmed Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
title_sort Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs
dc.creator.none.fl_str_mv Horowitz, Claudio
Rigamonti, Santiago
Proetto, Cesar Ramon
author Horowitz, Claudio
author_facet Horowitz, Claudio
Rigamonti, Santiago
Proetto, Cesar Ramon
author_role author
author2 Rigamonti, Santiago
Proetto, Cesar Ramon
author2_role author
author
dc.subject.none.fl_str_mv DFT
EXCHANGE
topic DFT
EXCHANGE
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 possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-moment method. Notably, in the search for solutions with different magnetizations, the KLI approximation leads to the sudden filling of electronic states for either majority or minority spin channels, and also to hysteresis effects, as the system crosses these points of discontinuity. These effects are completely missed by the local spin-density approximation (LSDA), which exhibits instead a continuous behavior. Close to the density corresponding to the Bloch instability of the homogeneous 3D electron gas, different exotic magnetic configurations appear, some of them featuring a spontaneous breaking of inversion symmetry around the slab center. As compared to the LSDA, the spin-dependent KLI approximation offers a moderate increase of the stability of a slab antiferromagnetic state.
Fil: Horowitz, Claudio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
Fil: Rigamonti, Santiago. Humboldt-Universität zu Berlin; Alemania. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Proetto, Cesar Ramon. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Instituto Balseiro; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description The possible spin-polarized states of metallic jellium slabs have been studied by means of a Krieger-LiIafrate (KLI) approximation for the exchange potential. The stability of the different magnetic states has been determined by using a fixed-spin-moment method. Notably, in the search for solutions with different magnetizations, the KLI approximation leads to the sudden filling of electronic states for either majority or minority spin channels, and also to hysteresis effects, as the system crosses these points of discontinuity. These effects are completely missed by the local spin-density approximation (LSDA), which exhibits instead a continuous behavior. Close to the density corresponding to the Bloch instability of the homogeneous 3D electron gas, different exotic magnetic configurations appear, some of them featuring a spontaneous breaking of inversion symmetry around the slab center. As compared to the LSDA, the spin-dependent KLI approximation offers a moderate increase of the stability of a slab antiferromagnetic state.
publishDate 2019
dc.date.none.fl_str_mv 2019-06
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/11336/118674
Horowitz, Claudio; Rigamonti, Santiago; Proetto, Cesar Ramon; Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs; American Physical Society; Physical Review B; 99; 23; 6-2019; 23511101-23511112
2469-9969
2469-9950
CONICET Digital
CONICET
url http://hdl.handle.net/11336/118674
identifier_str_mv Horowitz, Claudio; Rigamonti, Santiago; Proetto, Cesar Ramon; Performance of the spin-dependent Krieger-Li-Iafrate approximation in jellium slabs; American Physical Society; Physical Review B; 99; 23; 6-2019; 23511101-23511112
2469-9969
2469-9950
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.235111
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.99.235111
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 American Physical Society
publisher.none.fl_str_mv American Physical Society
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 12.48226

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