Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3

The results are presented of a combined periodic and cluster model approach to the electronic structure and magnetic interactions in the spin-chain compounds Ca2CuO3 and Sr2CuO3. An extended t-J model is presented that includes in-chain and interchain hopping and magnetic interaction processes with...

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Detalles Bibliográficos
Autores: Graaf, Coen de, 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:2445/10852
Acceso en línea:https://hdl.handle.net/2445/10852
Access Level:acceso abierto
Palabra clave:Estructura electrònica
Interaccions electromagnètiques
Superconductivitat
Propietats magnètiques
Electronic structure
Electromagnetic interactions
Magnetic properties
Superconductivity
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spelling Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3Graaf, Coen deIllas i Riera, FrancescEstructura electrònicaInteraccions electromagnètiquesSuperconductivitatPropietats magnètiquesElectronic structureElectromagnetic interactionsMagnetic propertiesSuperconductivityThe results are presented of a combined periodic and cluster model approach to the electronic structure and magnetic interactions in the spin-chain compounds Ca2CuO3 and Sr2CuO3. An extended t-J model is presented that includes in-chain and interchain hopping and magnetic interaction processes with parameters extracted from ab initio calculations. For both compounds, the in-chain magnetic interaction is found to be around -240 meV, larger than in any of the other cuprates reported in the literature. The interchain magnetic coupling is found to be weakly antiferromagnetic, -1 meV. The effective in-chain hopping parameters are estimated to be ~650 meV for both compounds, whereas the value of the interchain hopping parameter is 30 meV for Sr2CuO3 and 40 meV for Ca2CuO3, in line with the larger interchain distance in the former compound. These effective parameters are shown to be consistent with expressions recently suggested for the Néel temperature and the magnetic moments, and with relations that emerge from the t-J model Hamiltonian. Next, we investigate the physical nature of the band gap. Periodic calculations indicate that an interpretation in terms of a charge-transfer insulator is the most appropriate one, in contrast to the suggestion of a covalent correlated insulator recently reported in the literature.The American Physical Society2000info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://hdl.handle.net/2445/10852Articles publicats en revistes (Ciència dels Materials i Química Física)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésReproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.63.014404Physical Review B, 2000, vol. 63, núm. 1, p. 014404-1-014404-13http://dx.doi.org/10.1103/PhysRevB.63.014404(c) The American Physical Society, 2000info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/108522026-05-27T06:46:51Z
dc.title.none.fl_str_mv Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
title Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
spellingShingle Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
Graaf, Coen de
Estructura electrònica
Interaccions electromagnètiques
Superconductivitat
Propietats magnètiques
Electronic structure
Electromagnetic interactions
Magnetic properties
Superconductivity
title_short Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
title_full Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
title_fullStr Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
title_full_unstemmed Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
title_sort Electronic structure and magnetic interactions of the spin-chain compounds Ca2CuO3 and Sr2CuO3
dc.creator.none.fl_str_mv Graaf, Coen de
Illas i Riera, Francesc
author Graaf, Coen de
author_facet Graaf, Coen de
Illas i Riera, Francesc
author_role author
author2 Illas i Riera, Francesc
author2_role author
dc.subject.none.fl_str_mv Estructura electrònica
Interaccions electromagnètiques
Superconductivitat
Propietats magnètiques
Electronic structure
Electromagnetic interactions
Magnetic properties
Superconductivity
topic Estructura electrònica
Interaccions electromagnètiques
Superconductivitat
Propietats magnètiques
Electronic structure
Electromagnetic interactions
Magnetic properties
Superconductivity
description The results are presented of a combined periodic and cluster model approach to the electronic structure and magnetic interactions in the spin-chain compounds Ca2CuO3 and Sr2CuO3. An extended t-J model is presented that includes in-chain and interchain hopping and magnetic interaction processes with parameters extracted from ab initio calculations. For both compounds, the in-chain magnetic interaction is found to be around -240 meV, larger than in any of the other cuprates reported in the literature. The interchain magnetic coupling is found to be weakly antiferromagnetic, -1 meV. The effective in-chain hopping parameters are estimated to be ~650 meV for both compounds, whereas the value of the interchain hopping parameter is 30 meV for Sr2CuO3 and 40 meV for Ca2CuO3, in line with the larger interchain distance in the former compound. These effective parameters are shown to be consistent with expressions recently suggested for the Néel temperature and the magnetic moments, and with relations that emerge from the t-J model Hamiltonian. Next, we investigate the physical nature of the band gap. Periodic calculations indicate that an interpretation in terms of a charge-transfer insulator is the most appropriate one, in contrast to the suggestion of a covalent correlated insulator recently reported in the literature.
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/2445/10852
url https://hdl.handle.net/2445/10852
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.63.014404
Physical Review B, 2000, vol. 63, núm. 1, p. 014404-1-014404-13
http://dx.doi.org/10.1103/PhysRevB.63.014404
dc.rights.none.fl_str_mv (c) The American Physical Society, 2000
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) The American Physical Society, 2000
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv The American Physical Society
publisher.none.fl_str_mv The American Physical Society
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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