Magnetic exchange couplings with range-separated hybrid density functionals

Autores
Peralta, Juan E.; Melo, Juan Ignacio
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.
Fil: Peralta, Juan E.. Central Michigan University;
Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
Exchange Couplings
Heissenberg Hamiltonian
Range Separated Functionals
Dft
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:11336/60262
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/60262
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Magnetic exchange couplings with range-separated hybrid density functionalsPeralta, Juan E.Melo, Juan IgnacioExchange CouplingsHeissenberg HamiltonianRange Separated FunctionalsDfthttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.Fil: Peralta, Juan E.. Central Michigan University;Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaAmerican Chemical Society2010-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/60262Peralta, Juan E.; Melo, Juan Ignacio; Magnetic exchange couplings with range-separated hybrid density functionals; American Chemical Society; Journal of Chemical Theory and Computation; 6; 6; 6-2010; 1894-18991549-9618CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/ct100104vinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ct100104vinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:28:50Zoai:ri.conicet.gov.ar:11336/60262instacron: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:34982025-09-17 11:28:50.658CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Magnetic exchange couplings with range-separated hybrid density functionals
title Magnetic exchange couplings with range-separated hybrid density functionals
spellingShingle Magnetic exchange couplings with range-separated hybrid density functionals
Peralta, Juan E.
Exchange Couplings
Heissenberg Hamiltonian
Range Separated Functionals
Dft
title_short Magnetic exchange couplings with range-separated hybrid density functionals
title_full Magnetic exchange couplings with range-separated hybrid density functionals
title_fullStr Magnetic exchange couplings with range-separated hybrid density functionals
title_full_unstemmed Magnetic exchange couplings with range-separated hybrid density functionals
title_sort Magnetic exchange couplings with range-separated hybrid density functionals
dc.creator.none.fl_str_mv Peralta, Juan E.
Melo, Juan Ignacio
author Peralta, Juan E.
author_facet Peralta, Juan E.
Melo, Juan Ignacio
author_role author
author2 Melo, Juan Ignacio
author2_role author
dc.subject.none.fl_str_mv Exchange Couplings
Heissenberg Hamiltonian
Range Separated Functionals
Dft
topic Exchange Couplings
Heissenberg Hamiltonian
Range Separated Functionals
Dft
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.
Fil: Peralta, Juan E.. Central Michigan University;
Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
description We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.
publishDate 2010
dc.date.none.fl_str_mv 2010-06
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/11336/60262
Peralta, Juan E.; Melo, Juan Ignacio; Magnetic exchange couplings with range-separated hybrid density functionals; American Chemical Society; Journal of Chemical Theory and Computation; 6; 6; 6-2010; 1894-1899
1549-9618
CONICET Digital
CONICET
url http://hdl.handle.net/11336/60262
identifier_str_mv Peralta, Juan E.; Melo, Juan Ignacio; Magnetic exchange couplings with range-separated hybrid density functionals; American Chemical Society; Journal of Chemical Theory and Computation; 6; 6; 6-2010; 1894-1899
1549-9618
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/ct100104v
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/ct100104v
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 Chemical Society
publisher.none.fl_str_mv American Chemical 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
_version_ 1843606644770996224
score 13.001348

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