• 文献标题:   Electronic structure trends of Mobius graphene nanoribbons from minimal-cell simulations
  • 文献类型:   Article
  • 作  者:   KORHONEN T, KOSKINEN P
  • 作者关键词:   graphene nanoribbon, mobiu, densityfunctional tightbinding theory, periodic boundary condition
  • 出版物名称:   COMPUTATIONAL MATERIALS SCIENCE
  • ISSN:   0927-0256 EI 1879-0801
  • 通讯作者地址:   Univ Jyvaskyla
  • 被引频次:   3
  • DOI:   10.1016/j.commatsci.2013.08.017
  • 出版年:   2014

▎ 摘  要

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 Mobius 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. (C) 2013 Elsevier B.V. All rights reserved.