Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions

Autores
Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Applying the generalization of the model for chain formation in break-junctions (Di Napoli et al 2012 J. Phys.: Condens. Matter 24 135501), we study the effect of light impurities on the energetics and elongation properties of Pt and Ir chains. Our model enables us to develop a tool ideal for detailed analysis of impurity-assisted chain formation, in which zigzag bonds play an important role. In particular we focus on H (s-like) and O (p-like) impurities and assume, for simplicity, that the presence of impurity atoms in experiments results in a ..M-X-M-X-... (M: metal, X: impurity) chain structure in between the metallic leads. Feeding our model with material-specific parameters from systematic full-potential first-principles calculations, we find that the presence of such impurities strongly affects the binding properties of the chains. We find that, while both types of impurities enhance the probability of chains being elongated, the s-like impurities lower the chain's stability. We also analyze the effect of magnetism and spin-orbit interaction on the growth properties of the chains.
Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Thiess, A.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
Fil: Blügel, S.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
Fil: Mokrousov, Y.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
Materia
Break Junctions
Ab Initio
Atomic Chains
Low Dimensional Systems
Ab Initio Calculations
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:11336/34012
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/34012
network_acronym_str CONICETDig
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network_name_str CONICET Digital (CONICET)
spelling Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctionsDi Napoli, Solange MarielThiess, A.Blügel, S.Mokrousov, Y.Break JunctionsAb InitioAtomic ChainsLow Dimensional SystemsAb Initio Calculationshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Applying the generalization of the model for chain formation in break-junctions (Di Napoli et al 2012 J. Phys.: Condens. Matter 24 135501), we study the effect of light impurities on the energetics and elongation properties of Pt and Ir chains. Our model enables us to develop a tool ideal for detailed analysis of impurity-assisted chain formation, in which zigzag bonds play an important role. In particular we focus on H (s-like) and O (p-like) impurities and assume, for simplicity, that the presence of impurity atoms in experiments results in a ..M-X-M-X-... (M: metal, X: impurity) chain structure in between the metallic leads. Feeding our model with material-specific parameters from systematic full-potential first-principles calculations, we find that the presence of such impurities strongly affects the binding properties of the chains. We find that, while both types of impurities enhance the probability of chains being elongated, the s-like impurities lower the chain's stability. We also analyze the effect of magnetism and spin-orbit interaction on the growth properties of the chains.Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Thiess, A.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; AlemaniaFil: Blügel, S.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; AlemaniaFil: Mokrousov, Y.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; AlemaniaIOP Publishing2014-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/34012Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 26; 6-2014; 2953021-295302100953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/26/29/295302/metainfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/26/29/295302info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:08:25Zoai:ri.conicet.gov.ar:11336/34012instacron: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 10:08:25.378CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
title Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
spellingShingle Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
Di Napoli, Solange Mariel
Break Junctions
Ab Initio
Atomic Chains
Low Dimensional Systems
Ab Initio Calculations
title_short Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
title_full Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
title_fullStr Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
title_full_unstemmed Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
title_sort Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
dc.creator.none.fl_str_mv Di Napoli, Solange Mariel
Thiess, A.
Blügel, S.
Mokrousov, Y.
author Di Napoli, Solange Mariel
author_facet Di Napoli, Solange Mariel
Thiess, A.
Blügel, S.
Mokrousov, Y.
author_role author
author2 Thiess, A.
Blügel, S.
Mokrousov, Y.
author2_role author
author
author
dc.subject.none.fl_str_mv Break Junctions
Ab Initio
Atomic Chains
Low Dimensional Systems
Ab Initio Calculations
topic Break Junctions
Ab Initio
Atomic Chains
Low Dimensional Systems
Ab Initio Calculations
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Applying the generalization of the model for chain formation in break-junctions (Di Napoli et al 2012 J. Phys.: Condens. Matter 24 135501), we study the effect of light impurities on the energetics and elongation properties of Pt and Ir chains. Our model enables us to develop a tool ideal for detailed analysis of impurity-assisted chain formation, in which zigzag bonds play an important role. In particular we focus on H (s-like) and O (p-like) impurities and assume, for simplicity, that the presence of impurity atoms in experiments results in a ..M-X-M-X-... (M: metal, X: impurity) chain structure in between the metallic leads. Feeding our model with material-specific parameters from systematic full-potential first-principles calculations, we find that the presence of such impurities strongly affects the binding properties of the chains. We find that, while both types of impurities enhance the probability of chains being elongated, the s-like impurities lower the chain's stability. We also analyze the effect of magnetism and spin-orbit interaction on the growth properties of the chains.
Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Thiess, A.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
Fil: Blügel, S.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
Fil: Mokrousov, Y.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
description Applying the generalization of the model for chain formation in break-junctions (Di Napoli et al 2012 J. Phys.: Condens. Matter 24 135501), we study the effect of light impurities on the energetics and elongation properties of Pt and Ir chains. Our model enables us to develop a tool ideal for detailed analysis of impurity-assisted chain formation, in which zigzag bonds play an important role. In particular we focus on H (s-like) and O (p-like) impurities and assume, for simplicity, that the presence of impurity atoms in experiments results in a ..M-X-M-X-... (M: metal, X: impurity) chain structure in between the metallic leads. Feeding our model with material-specific parameters from systematic full-potential first-principles calculations, we find that the presence of such impurities strongly affects the binding properties of the chains. We find that, while both types of impurities enhance the probability of chains being elongated, the s-like impurities lower the chain's stability. We also analyze the effect of magnetism and spin-orbit interaction on the growth properties of the chains.
publishDate 2014
dc.date.none.fl_str_mv 2014-06
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/11336/34012
Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 26; 6-2014; 2953021-29530210
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/34012
identifier_str_mv Di Napoli, Solange Mariel; Thiess, A.; Blügel, S.; Mokrousov, Y.; Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions; IOP Publishing; Journal of Physics: Condensed Matter; 26; 6-2014; 2953021-29530210
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/10.1088/0953-8984/26/29/295302/meta
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/26/29/295302
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 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 12.885934

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