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dc.contributor.author
Di Napoli, Solange Mariel
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dc.contributor.author
Thiess, A.
dc.contributor.author
Blügel, S.
dc.contributor.author
Mokrousov, Y.
dc.date.available
2018-01-19T20:08:22Z
dc.date.issued
2014-06
dc.identifier.citation
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
dc.identifier.issn
0953-8984
dc.identifier.uri
http://hdl.handle.net/11336/34012
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
IOP Publishing
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Break Junctions
dc.subject
Ab Initio
dc.subject
Atomic Chains
dc.subject
Low Dimensional Systems
dc.subject
Ab Initio Calculations
dc.subject.classification
Astronomía
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Effect of magnetism and light sp-dopants on chain creation in Ir and Pt break junctions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-01-16T18:01:38Z
dc.journal.volume
26
dc.journal.pagination
2953021-29530210
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Di Napoli, Solange Mariel. Comisión Nacional de Energía Atómica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
dc.description.fil
Fil: Thiess, A.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
dc.description.fil
Fil: Blügel, S.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
dc.description.fil
Fil: Mokrousov, Y.. Jülich Aachen Research Alliance; Alemania. Forschungszentrum Jülich. Institute for Advanced Simulation; Alemania. Peter Grünberg Institut; Alemania
dc.journal.title
Journal of Physics: Condensed Matter
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/26/29/295302/meta
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1088/0953-8984/26/29/295302
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