Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2

State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants...

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Detalles Bibliográficos
Autores: Graaf, Coen de, Moreira, Ibério de Pinho Ribeiro, Illas i Riera, Francesc
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2000
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/164461
Acceso en línea:https://hdl.handle.net/2445/164461
Access Level:acceso abierto
Palabra clave:Propietats magnètiques
Química de l'estat sòlid
Magnetic properties
Solid state chemistry
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spelling Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2Graaf, Coen deMoreira, Ibério de Pinho RibeiroIllas i Riera, FrancescPropietats magnètiquesQuímica de l'estat sòlidMagnetic propertiesSolid state chemistryState-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J2 is only ~15% of J1. In particular, it is shown that a large J2 appears when the Li+ ions are not explicitly included in the calculation.MDPI2000info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/164461Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció del document publicat a: https://doi.org/10.3390/ijms1030028International Journal of Molecular Sciences, 2000, vol. 1, num. 3, p. 28-38https://doi.org/10.3390/ijms1030028cc-by (c) Graff, Cohen de et al., 2000http://creativecommons.org/licenses/by/3.0/esinfo:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1644612026-05-27T06:46:51Z
dc.title.none.fl_str_mv Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
title Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
spellingShingle Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
Graaf, Coen de
Propietats magnètiques
Química de l'estat sòlid
Magnetic properties
Solid state chemistry
title_short Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
title_full Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
title_fullStr Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
title_full_unstemmed Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
title_sort Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
dc.creator.none.fl_str_mv Graaf, Coen de
Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
author Graaf, Coen de
author_facet Graaf, Coen de
Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
author_role author
author2 Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
author2_role author
author
dc.subject.none.fl_str_mv Propietats magnètiques
Química de l'estat sòlid
Magnetic properties
Solid state chemistry
topic Propietats magnètiques
Química de l'estat sòlid
Magnetic properties
Solid state chemistry
description State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J2 is only ~15% of J1. In particular, it is shown that a large J2 appears when the Li+ ions are not explicitly included in the calculation.
publishDate 2000
dc.date.none.fl_str_mv 2000
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/164461
url https://hdl.handle.net/2445/164461
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.3390/ijms1030028
International Journal of Molecular Sciences, 2000, vol. 1, num. 3, p. 28-38
https://doi.org/10.3390/ijms1030028
dc.rights.none.fl_str_mv cc-by (c) Graff, Cohen de et al., 2000
http://creativecommons.org/licenses/by/3.0/es
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by (c) Graff, Cohen de et al., 2000
http://creativecommons.org/licenses/by/3.0/es
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv Articles publicats en revistes (Ciència dels Materials i Química Física)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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