Spin-orbit coupling in methyl-functionalized graphene

URN to cite this document:: urn:nbn:de:bvb:355-epub-349006
DOI to cite this document:: 10.5283/epub.34900

Zollner, Klaus ; Frank, Tobias ; Irmer, Susanne ; Gmitra, Martin

; Kochan, Denis ; Fabian, Jaroslav

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Date of publication of this fulltext: 28 Nov 2016 14:14

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Abstract

We present first-principles calculations of the electronic band structure and spin-orbit effects in graphene functionalized with methyl molecules in dense and dilute limits. The dense limit is represented by a 2 x 2 graphene supercell functionalized with one methyl admolecule. The calculated spin-orbit splittings are up to 0.6 meV. The dilute limit is deduced by investigating a large, 7 x 7, ...