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Spin-orbit coupling in methyl-functionalized graphene
Zollner, Klaus, Frank, Tobias, Irmer, Susanne, Gmitra, Martin
, Kochan, Denis und Fabian, Jaroslav
(2016)
Spin-orbit coupling in methyl-functionalized graphene.
Physical Review B (PRB) 93, 045423.
Veröffentlichungsdatum dieses Volltextes: 28 Nov 2016 14:14
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.34900
Zusammenfassung
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, ...
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, supercell with one methyl admolecule. The electronic band structure of this supercell is fitted to a symmetry-derived effective Hamiltonian, allowing us to extract specific hopping parameters including intrinsic, Rashba, and pseudospin inversion asymmetry spin-orbit terms. These proximity-induced spin-orbit parameters have magnitudes of about 1 meV, giant compared to pristine graphene whose intrinsic spin-orbit coupling is about 10 mu eV. We find that the origin of this giant local enhancement is the sp(3) corrugation and the breaking of local pseudospin inversion symmetry, as in the case of hydrogen adatoms. Similarly to hydrogen, also methyl acts as a resonant scatterer, with a narrow resonance peak near the charge neutrality point. We also calculate STM-like images showing the local charge densities at different energies around methyl on graphene.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B (PRB) | ||||
| Verlag: | AMER PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||
| Band: | 93 | ||||
| Seitenbereich: | 045423 | ||||
| Datum | 2016 | ||||
| Institutionen | Physik > Institut für Theoretische Physik | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | AUGMENTED-WAVE METHOD; PSEUDOPOTENTIALS; SPINTRONICS; ATOMS; | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Ja | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-349006 | ||||
| Dokumenten-ID | 34900 |
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