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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2020-12-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-020-78583-w |
| Summary: | 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. |
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| ISSN: | 2045-2322 |