Spin density wave instabilities in the NbS2 monolayer

Autores
Güller, Francisco; Vildosola, Veronica Laura; Llois, Ana Maria
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition.
Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Materia
2D MATERIALS
TRANSITION METAL DICHALCOGENIDES
SPIN DENSITY WAVES
MAGNETIC INSTABILITIES
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:11336/113889
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/113889
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Spin density wave instabilities in the NbS2 monolayerGüller, FranciscoVildosola, Veronica LauraLlois, Ana Maria2D MATERIALSTRANSITION METAL DICHALCOGENIDESSPIN DENSITY WAVESMAGNETIC INSTABILITIEShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition.Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaFil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaAmerican Physical Society2016-03info: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/11336/113889Güller, Francisco; Vildosola, Veronica Laura; Llois, Ana Maria; Spin density wave instabilities in the NbS2 monolayer; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 93; 3-2016; 944341-9443461098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.094434info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.93.094434info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:06:42Zoai:ri.conicet.gov.ar:11336/113889instacron: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 10:06:42.351CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Spin density wave instabilities in the NbS2 monolayer
title Spin density wave instabilities in the NbS2 monolayer
spellingShingle Spin density wave instabilities in the NbS2 monolayer
Güller, Francisco
2D MATERIALS
TRANSITION METAL DICHALCOGENIDES
SPIN DENSITY WAVES
MAGNETIC INSTABILITIES
title_short Spin density wave instabilities in the NbS2 monolayer
title_full Spin density wave instabilities in the NbS2 monolayer
title_fullStr Spin density wave instabilities in the NbS2 monolayer
title_full_unstemmed Spin density wave instabilities in the NbS2 monolayer
title_sort Spin density wave instabilities in the NbS2 monolayer
dc.creator.none.fl_str_mv Güller, Francisco
Vildosola, Veronica Laura
Llois, Ana Maria
author Güller, Francisco
author_facet Güller, Francisco
Vildosola, Veronica Laura
Llois, Ana Maria
author_role author
author2 Vildosola, Veronica Laura
Llois, Ana Maria
author2_role author
author
dc.subject.none.fl_str_mv 2D MATERIALS
TRANSITION METAL DICHALCOGENIDES
SPIN DENSITY WAVES
MAGNETIC INSTABILITIES
topic 2D MATERIALS
TRANSITION METAL DICHALCOGENIDES
SPIN DENSITY WAVES
MAGNETIC INSTABILITIES
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition.
Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Vildosola, Veronica Laura. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
description In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition.
publishDate 2016
dc.date.none.fl_str_mv 2016-03
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/11336/113889
Güller, Francisco; Vildosola, Veronica Laura; Llois, Ana Maria; Spin density wave instabilities in the NbS2 monolayer; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 93; 3-2016; 944341-944346
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/113889
identifier_str_mv Güller, Francisco; Vildosola, Veronica Laura; Llois, Ana Maria; Spin density wave instabilities in the NbS2 monolayer; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 93; 3-2016; 944341-944346
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.094434
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.93.094434
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 American Physical Society
publisher.none.fl_str_mv American Physical 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
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score 13.13397

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