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Paper   IPM / Nano-Sciences / 14205
School of Nano Science
  Title:   Adsorption-site dependence of electronic and magnetic properties of hydrogen impurities on bilayer graphene
1.  Mahboobeh Mirzadeh
2.  Mani Farjam
  Status:   Published
  Journal: Int. J. Mod. Phys. B
  No.:  28
  Vol.:  29
  Year:  2015
  Pages:   1550198(1-9)
  Publisher(s):   World Scientific Publishing Company
  Supported by:  IPM
In bilayer graphene, the A and B sites in each layer have different local electronic structures due to the presence of the second layer. In this work, using first-principles calculations, we examine the effect of sublattice inequivalence on various properties of hydrogen defects in bilayer graphene. Density functional calculations show that induced magnetic moments by H adsorption on A and B sites of bilayer graphene are both equal to 1 µB at zero temperature, but change slightly and develop a mismatch at finite temperature. We show how this variation follows from the fact that H on A site remains gapless but H on B site opens an energy gap. We also use a tight-binding model to explain the differences in band structures for H adsorption on A and B sites. The results obtained in this work suggest that there are important differences in electronic and magnetic properties between H adsorption on monolayer and bilayer graphene.

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