This title appears in the Scientific Report :
2018
Please use the identifier:
http://dx.doi.org/10.1103/PhysRevB.98.205123 in citations.
Please use the identifier: http://hdl.handle.net/2128/20940 in citations.
Screening of long-range Coulomb interaction in graphene nanoribbons: Armchair versus zigzag edges
Screening of long-range Coulomb interaction in graphene nanoribbons: Armchair versus zigzag edges
We study the electronic screening of the long-range Coulomb interaction in graphene nanoribbons (GNRs) with armchair and zigzag edges as a function of the ribbon width by employing ab initio calculations in conjunction with the random-phase approximation. We find that in GNRs with armchair edges qua...
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Personal Name(s): | Hadipour, H. (Corresponding author) |
---|---|
Sasioglu, Ersoy (Corresponding author) / Bagherpour, F. / Friedrich, Christoph / Blügel, S. / Mertig, I. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 98 98 (2018 2018) 20 20, S. 205123 205123 |
Imprint: |
Woodbury, NY
Inst.
2018
|
DOI: |
10.1103/PhysRevB.98.205123 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/20940 in citations.
We study the electronic screening of the long-range Coulomb interaction in graphene nanoribbons (GNRs) with armchair and zigzag edges as a function of the ribbon width by employing ab initio calculations in conjunction with the random-phase approximation. We find that in GNRs with armchair edges quantum confinement effects lead to oscillatory behavior of the on-site screened Coulomb interaction with the ribbon width. Furthermore, the reduced dimensionality and the existence of a band gap result in a nonconventional screening of the Coulomb interaction; that is, it is screened at short distances and antiscreened at intermediate distances, and finally, it approaches the bare (unscreened) interaction at large distances. In the case of GNRs with zigzag edges the presence of edge states strongly affects the screening, which leads to a strong reduction of the effective on-site Coulomb interaction (Hubbard U) parameters at the edge. We find that the interactions turn out to be local; the nonlocal part is strongly screened due to edge states, making GNRs with zigzag edges correlated materials. On the basis of the calculated effective Coulomb interaction parameter U, we discuss the appearance of ferromagnetism at zigzag edges of GNRs within the Stoner model. |