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Copper adatoms on graphene: Theory of orbital and spin-orbital effects
Frank, Tobias, Irmer, Susanne, Gmitra, Martin
, Kochan, Denis
und Fabian, Jaroslav
(2017)
Copper adatoms on graphene: Theory of orbital and spin-orbital effects.
Physical Review B 95 (3).
Veröffentlichungsdatum dieses Volltextes: 20 Mrz 2019 12:51
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.38820
Zusammenfassung
We present a combined DFT and model Hamiltonian analysis of spin-orbit coupling in graphene induced by copper adatoms in the bridge and top positions, representing isolated atoms in the dilute limit. The orbital physics in both systems is found to be surprisingly similar, given the fundamental difference in the local symmetry. In both systems the Cu p and d contributions at the Fermi level are ...
We present a combined DFT and model Hamiltonian analysis of spin-orbit coupling in graphene induced by copper adatoms in the bridge and top positions, representing isolated atoms in the dilute limit. The orbital physics in both systems is found to be surprisingly similar, given the fundamental difference in the local symmetry. In both systems the Cu p and d contributions at the Fermi level are very similar. Based on the knowledge of orbital effects we identify that the main cause of the locally induced spin-orbit couplings are Cu p and d orbitals. By employing the DFT+U formalism as an analysis tool we find that both the p and d orbital contributions are equally important to spin-orbit coupling, although p contributions to the density of states are much higher. We fit the DFT data with phenomenological tight-binding models developed separately for the top and bridge positions. Our model Hamiltonians describe the low-energy electronic band structure in the whole Brillouin zone and allow us to extract the size of the spin-orbit interaction induced by the local Cu adatom to be in the tens of meV. By application of the phenomenological models to Green's function techniques, we find that copper atoms act as resonant impurities in graphene with large lifetimes of 50 and 100 fs for top and bridge, respectively.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | Physical Review B | ||||
| Verlag: | AMER PHYSICAL SOC | ||||
|---|---|---|---|---|---|
| Ort der Veröffentlichung: | COLLEGE PK | ||||
| Band: | 95 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels: | 3 | ||||
| Datum | 2017 | ||||
| Institutionen | Physik > Institut für Theoretische Physik Physik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Jaroslav Fabian | ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | 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-388201 | ||||
| Dokumenten-ID | 38820 |
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