Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8

Autores
Camjayi, Alberto; Weht, Ruben Oscar; Rozenberg, Marcelo Javier
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.
Fil: Camjayi, Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Weht, Ruben Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Rozenberg, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Centre National de la Recherche Scientifique; Francia. Université Paris Sud; Francia
Materia
DFT
DMFT
AMX
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:11336/55592
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/55592
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8Camjayi, AlbertoWeht, Ruben OscarRozenberg, Marcelo JavierDFTDMFTAMXhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.Fil: Camjayi, Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Weht, Ruben Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Rozenberg, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Centre National de la Recherche Scientifique; Francia. Université Paris Sud; FranciaEurophysics Letters2012-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/55592Camjayi, Alberto; Weht, Ruben Oscar; Rozenberg, Marcelo Javier; Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8; Europhysics Letters; Europhysics Letters; 100; 5; 12-2012; 57004-570040295-5075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1209/0295-5075/100/57004info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1209/0295-5075/100/57004/metainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:55:30Zoai:ri.conicet.gov.ar:11336/55592instacron: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:34982025-09-03 09:55:30.972CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
spellingShingle Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
Camjayi, Alberto
DFT
DMFT
AMX
title_short Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_full Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_fullStr Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_full_unstemmed Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
title_sort Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
dc.creator.none.fl_str_mv Camjayi, Alberto
Weht, Ruben Oscar
Rozenberg, Marcelo Javier
author Camjayi, Alberto
author_facet Camjayi, Alberto
Weht, Ruben Oscar
Rozenberg, Marcelo Javier
author_role author
author2 Weht, Ruben Oscar
Rozenberg, Marcelo Javier
author2_role author
author
dc.subject.none.fl_str_mv DFT
DMFT
AMX
topic DFT
DMFT
AMX
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 study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.
Fil: Camjayi, Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Weht, Ruben Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Rozenberg, Marcelo Javier. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina. Centre National de la Recherche Scientifique; Francia. Université Paris Sud; Francia
description We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.
publishDate 2012
dc.date.none.fl_str_mv 2012-12
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/11336/55592
Camjayi, Alberto; Weht, Ruben Oscar; Rozenberg, Marcelo Javier; Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8; Europhysics Letters; Europhysics Letters; 100; 5; 12-2012; 57004-57004
0295-5075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/55592
identifier_str_mv Camjayi, Alberto; Weht, Ruben Oscar; Rozenberg, Marcelo Javier; Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8; Europhysics Letters; Europhysics Letters; 100; 5; 12-2012; 57004-57004
0295-5075
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1209/0295-5075/100/57004
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1209/0295-5075/100/57004/meta
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 Europhysics Letters
publisher.none.fl_str_mv Europhysics Letters
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_ 1842269348826185728
score 13.13397

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