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Tailoring magnetism in silicon-doped zigzag graphene edges

dc.contributor.authorUgartemendia Biurrun, Andoni
dc.contributor.authorGarcía Lekue, Aran
dc.contributor.authorJiménez Izal, Elisa
dc.date.accessioned2022-10-20T16:46:20Z
dc.date.available2022-10-20T16:46:20Z
dc.date.issued2022
dc.identifier.citationScientific Reports 12 : (2022) // Article ID 13032es_ES
dc.identifier.issn2045-2322
dc.identifier.urihttp://hdl.handle.net/10810/58145
dc.description.abstractRecently, the edges of single-layer graphene have been experimentally doped with silicon atoms by means of scanning transmission electron microscopy. In this work, density functional theory is applied to model and characterize a wide range of experimentally inspired silicon doped zigzag-type graphene edges. The thermodynamic stability is assessed and the electronic and magnetic properties of the most relevant edge configurations are unveiled. Importantly, we show that silicon doping of graphene edges can induce a reversion of the spin orientation on the adjacent carbon atoms, leading to novel magnetic properties with possible applications in the field of spintronics.es_ES
dc.description.sponsorshipA.U. gratefully acknowledges Eusko Jaurlaritza for his predoctoral grant. We thank the Provincial Council of Gipuzkoa (RED Gipuzkoa Next 2021-CIEN-000070-01), the Basque Department of Education (IT1254-19, PIBA2020-1-0014), the Spanish Ministry of Science and Innovation (PID2019-107338RB-C66, PID2020-114754GA-I00) and the European Union (EU) through Horizon 2020 (FET-Open project SPRING Grant No. 863098) for financial support. The authors thankfully acknowledge the computer resources at MareNostrum and the technical support provided by Barcelona Supercomputing Center (QHS-2021-3-0004). We also thank DIPC and SGI-IZOSGIker (UPV/EHU) for the generous allocation of computational resources.es_ES
dc.language.isoenges_ES
dc.publisherNaturees_ES
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/863098es_ES
dc.relationinfo:eu-repo/grantAgreement/MICINN/PID2019-107338RB-C66es_ES
dc.relationinfo:eu-repo/grantAgreement/MICINN/PID2020-114754GA-I00es_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjecttotal energy calculationses_ES
dc.subjectelectrones_ES
dc.subjectspintronicses_ES
dc.subjectatomses_ES
dc.titleTailoring magnetism in silicon-doped zigzag graphene edgeses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.holder© The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http:// creativecommons. org/ licenses/ by/4. 0/.es_ES
dc.rights.holderAtribución 3.0 España*
dc.relation.publisherversionhttps://www.nature.com/articles/s41598-022-16902-zes_ES
dc.identifier.doi10.1038/s41598-022-16902-z
dc.contributor.funderEuropean Commission
dc.departamentoesPolímeros y Materiales Avanzados: Física, Química y Tecnologíaes_ES
dc.departamentoeuPolimero eta Material Aurreratuak: Fisika, Kimika eta Teknologiaes_ES


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© The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http:// creativecommons. org/ licenses/ by/4. 0/.
Except where otherwise noted, this item's license is described as © The Author(s) 2022. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http:// creativecommons. org/ licenses/ by/4. 0/.