6533b820fe1ef96bd127915e
RESEARCH PRODUCT
Electronic structure trends of Möbius graphene nanoribbons from minimal-cell simulations
Topi KorhonenPekka Koskinensubject
Symmetry operationMaterials scienceCondensed Matter - Mesoscale and Nanoscale Physicsta114General Computer ScienceCondensed matter physicsGeneral Physics and AstronomyMaterial systemGeneral ChemistryElectronic structureQuantum numberComputational MathematicsMechanics of MaterialsGlobal topologyPeriodic boundary conditionsGeneral Materials ScienceStatistical physicsGraphene nanoribbonsTopology (chemistry)description
Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of M\"obius topology in the electronic structures of armchair graphene nanoribbons. Using density-functional tight-binding method and minimum-cell simulations through revised periodic boundary conditions, we extract electronic trends merely by changing cells' symmetry operations and respective quantum number samplings. It turns out that for a minimum cell calculation, once geometric and magnetic contributions are ignored, the effect of the global topology is unexpectedly short-ranged.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-01-01 | Computational Materials Science |