Reliability of the one-crossing approximation in describing the Mott transition

Autores
Vildosola, Veronica Laura; Pourovskii, L.V.; Manuel, Luis Oscar; Roura Bas, Pablo Gines
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We assess the reliability of the one-crossing approximation (OCA) approach in a quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds and nanoscale systems. However, several recent studies in the framework of impurity models pointed out serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal-insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behaviour is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations of the system away from the particle-hole symmetric case are also presented and discussed.
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Fil: Pourovskii, L.V.. Centre National de la Recherche Scientifique; Francia
Fil: Manuel, Luis Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Roura Bas, Pablo Gines. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Materia
MOTT TRANSITION
ONE-CROSSING APPROXIMATION
STRONGLY CORRELATED SYSTEMS
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:11336/114209
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Reliability of the one-crossing approximation in describing the Mott transitionVildosola, Veronica LauraPourovskii, L.V.Manuel, Luis OscarRoura Bas, Pablo GinesMOTT TRANSITIONONE-CROSSING APPROXIMATIONSTRONGLY CORRELATED SYSTEMShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We assess the reliability of the one-crossing approximation (OCA) approach in a quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds and nanoscale systems. However, several recent studies in the framework of impurity models pointed out serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal-insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behaviour is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations of the system away from the particle-hole symmetric case are also presented and discussed.Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); ArgentinaFil: Pourovskii, L.V.. Centre National de la Recherche Scientifique; FranciaFil: Manuel, Luis Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Roura Bas, Pablo Gines. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); ArgentinaIOP Publishing2015-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/114209Vildosola, Veronica Laura; Pourovskii, L.V.; Manuel, Luis Oscar; Roura Bas, Pablo Gines; Reliability of the one-crossing approximation in describing the Mott transition; IOP Publishing; Journal of Physics: Condensed Matter; 27; 48; 11-2015; 1-80953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/27/48/485602/metainfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/27/48/485602info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:28:37Zoai:ri.conicet.gov.ar:11336/114209instacron: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:34982025-09-29 10:28:37.608CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Reliability of the one-crossing approximation in describing the Mott transition
title Reliability of the one-crossing approximation in describing the Mott transition
spellingShingle Reliability of the one-crossing approximation in describing the Mott transition
Vildosola, Veronica Laura
MOTT TRANSITION
ONE-CROSSING APPROXIMATION
STRONGLY CORRELATED SYSTEMS
title_short Reliability of the one-crossing approximation in describing the Mott transition
title_full Reliability of the one-crossing approximation in describing the Mott transition
title_fullStr Reliability of the one-crossing approximation in describing the Mott transition
title_full_unstemmed Reliability of the one-crossing approximation in describing the Mott transition
title_sort Reliability of the one-crossing approximation in describing the Mott transition
dc.creator.none.fl_str_mv Vildosola, Veronica Laura
Pourovskii, L.V.
Manuel, Luis Oscar
Roura Bas, Pablo Gines
author Vildosola, Veronica Laura
author_facet Vildosola, Veronica Laura
Pourovskii, L.V.
Manuel, Luis Oscar
Roura Bas, Pablo Gines
author_role author
author2 Pourovskii, L.V.
Manuel, Luis Oscar
Roura Bas, Pablo Gines
author2_role author
author
author
dc.subject.none.fl_str_mv MOTT TRANSITION
ONE-CROSSING APPROXIMATION
STRONGLY CORRELATED SYSTEMS
topic MOTT TRANSITION
ONE-CROSSING APPROXIMATION
STRONGLY CORRELATED SYSTEMS
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 assess the reliability of the one-crossing approximation (OCA) approach in a quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds and nanoscale systems. However, several recent studies in the framework of impurity models pointed out serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal-insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behaviour is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations of the system away from the particle-hole symmetric case are also presented and discussed.
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
Fil: Pourovskii, L.V.. Centre National de la Recherche Scientifique; Francia
Fil: Manuel, Luis Oscar. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Roura Bas, Pablo Gines. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Investigaciones y Aplicaciones no Nucleares. Gerencia de Física (Centro Atómico Constituyentes); Argentina
description We assess the reliability of the one-crossing approximation (OCA) approach in a quantitative description of the Mott transition in the framework of the dynamical mean field theory (DMFT). The OCA approach has been applied in conjunction with DMFT to a number of heavy-fermion, actinide, transition metal compounds and nanoscale systems. However, several recent studies in the framework of impurity models pointed out serious deficiencies of OCA and raised questions regarding its reliability. Here we consider a single band Hubbard model on the Bethe lattice at finite temperatures and compare the results of OCA to those of a numerically exact quantum Monte Carlo (QMC) method. The temperature-local repulsion U phase diagram for the particle-hole symmetric case obtained by OCA is in good agreement with that of QMC, with the metal-insulator transition captured very well. We find, however, that the insulator to metal transition is shifted to higher values of U and, simultaneously, correlations in the metallic phase are significantly overestimated. This counter-intuitive behaviour is due to simultaneous underestimations of the Kondo scale in the metallic phase and the size of the insulating gap. We trace the underestimation of the insulating gap to that of the second moment of the high-frequency expansion of the impurity spectral density. Calculations of the system away from the particle-hole symmetric case are also presented and discussed.
publishDate 2015
dc.date.none.fl_str_mv 2015-11
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/11336/114209
Vildosola, Veronica Laura; Pourovskii, L.V.; Manuel, Luis Oscar; Roura Bas, Pablo Gines; Reliability of the one-crossing approximation in describing the Mott transition; IOP Publishing; Journal of Physics: Condensed Matter; 27; 48; 11-2015; 1-8
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/114209
identifier_str_mv Vildosola, Veronica Laura; Pourovskii, L.V.; Manuel, Luis Oscar; Roura Bas, Pablo Gines; Reliability of the one-crossing approximation in describing the Mott transition; IOP Publishing; Journal of Physics: Condensed Matter; 27; 48; 11-2015; 1-8
0953-8984
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/27/48/485602/meta
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/27/48/485602
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.070432

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