Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory

Abstract The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene–Mn–Cu(111) interface are investigated. While a Mn monolayer...

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Autores principales:	Qilin Guo, Yuriy Dedkov, Elena Voloshina
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3e81eabafc0040379edbfdecd197eaed
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spelling	oai:doaj.org-article:3e81eabafc0040379edbfdecd197eaed2021-12-02T15:11:51ZIntercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory10.1038/s41598-020-78583-w2045-2322https://doaj.org/article/3e81eabafc0040379edbfdecd197eaed2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78583-whttps://doaj.org/toc/2045-2322Abstract The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene–Mn–Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived $$\pi $$ π bands in the vicinity of the Fermi level, the possible formation of a $$\hbox {Cu}_2$$ Cu 2 Mn alloy at the interface (a favorable configuration) preserves the linear dispersion for these bands. The deep analysis of the electronic states around the Dirac point for the graphene/ $$\hbox {Cu}_2$$ Cu 2 Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene layer in this system and to explain the bands’ as well as spins’ topology of the electronic states around the Fermi level.Qilin GuoYuriy DedkovElena VoloshinaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-8 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Qilin Guo Yuriy Dedkov Elena Voloshina Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
description	Abstract The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene–Mn–Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived $$\pi $$ π bands in the vicinity of the Fermi level, the possible formation of a $$\hbox {Cu}_2$$ Cu 2 Mn alloy at the interface (a favorable configuration) preserves the linear dispersion for these bands. The deep analysis of the electronic states around the Dirac point for the graphene/ $$\hbox {Cu}_2$$ Cu 2 Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene layer in this system and to explain the bands’ as well as spins’ topology of the electronic states around the Fermi level.
format	article
author	Qilin Guo Yuriy Dedkov Elena Voloshina
author_facet	Qilin Guo Yuriy Dedkov Elena Voloshina
author_sort	Qilin Guo
title	Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
title_short	Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
title_full	Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
title_fullStr	Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
title_full_unstemmed	Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory
title_sort	intercalation of mn in graphene/cu(111) interface: insights to the electronic and magnetic properties from theory
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/3e81eabafc0040379edbfdecd197eaed
work_keys_str_mv	AT qilinguo intercalationofmningraphenecu111interfaceinsightstotheelectronicandmagneticpropertiesfromtheory AT yuriydedkov intercalationofmningraphenecu111interfaceinsightstotheelectronicandmagneticpropertiesfromtheory AT elenavoloshina intercalationofmningraphenecu111interfaceinsightstotheelectronicandmagneticpropertiesfromtheory
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Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory

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