Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/77532
Title: Magnetism of a relaxed single atom vacancy in graphene
Authors: Wu, Y
Hu, Y
Xue, L
Sun, T 
Wang, Y
Keywords: Boundary conditions
Density functional calculations
Graphene
Magnetism
Spin polarization
Vacancy
Issue Date: 2018
Publisher: North-Holland
Source: Physica. B, Condensed matter, 2018, v. 534, p. 184-188 How to cite?
Journal: Physica. B, Condensed matter 
Abstract: It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.
URI: http://hdl.handle.net/10397/77532
ISSN: 0921-4526
DOI: 10.1016/j.physb.2018.01.040
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page view(s)

1
Citations as of Sep 18, 2018

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.