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Intrinsic half-metallicity of the Stone-Wales edge reconstructed graphene nanoribbons
Ist Teil von
Physica Status Solidi. B: Basic Solid State Physics, 2015-02, Vol.252 (2), p.339-345
Ort / Verlag
Blackwell Publishing Ltd
Erscheinungsjahr
2015
Link zum Volltext
Quelle
Wiley Online Library Journals Frontfile Complete
Beschreibungen/Notizen
Inspired by recent experimental observation of topological line defects along graphene edges, we study the electronic and magnetic properties of the zigzag graphene nanoribbons with Stone–Wales (SW) edge reconstructions. Since the bipartite nature of graphene is broken along the boundary layer due to the SW defects, the ground state exhibits two competing phases. By increasing the onsite Coulomb interaction U above a critical value, the paramagnetic ground state makes a transition to an edge ferromagnetic phase, which is followed by a subsequent transition to an edge antiferromagnetic phase upon further increase of U. We have also demonstrated that for a zigzag graphene nanoribbon with a single SW edge reconstruction, the ground state becomes an intrinsic half‐metal for a realistic parameter range of U.