• 文献标题:   Antiferromagnetic Ordering in Bowtie and AA-Stacking Bilayer Trapezoidal Graphene Nanoflakes: A Comparison Study
  • 文献类型:   Article
  • 作  者:   KHODADADI A, SHARIFIAN M
  • 作者关键词:   bipartite system, edge magnetism, graphene nanoflake, singleorbital hubbard model
  • 出版物名称:   PHYSICA STATUS SOLIDIRAPID RESEARCH LETTERS
  • ISSN:   1862-6254 EI 1862-6270
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1002/pssr.202300003 EA MAR 2023
  • 出版年:   2023

▎ 摘  要

Herein, a comparative computational study inquiring about ground state magnetic properties of a nanometer-size bowtie graphene quantum dot with an AA-stacking bilayer trapezoid counterpart based on the single-orbital Hubbard model and density functional theory (DFT) is presented. The structures have an antiferromagnetic ground state with a 1-to-1 correspondence between the local spin polarizations of the two systems. The tight-binding energy spectra look different. However, a similar fashion in the energy spectra emerges after considering the Hubbard interaction term. A comparison between the spatial distributions of edge states shows that the wave functions in both structures are sublattice polarized by proposing a specific unit cell in the bilayer case. In addition, the on-site coulombic repulsion consequence on the rising of magnetization and the size of the local magnetic moment has been considered.