Nonlocal exchange interaction removes half-metallicity in graphene nanoribbons.
Band gap studies of zigzag-edge graphene ribbons are presented. While earlier calculations at LDA level show that zigzag-edge graphene ribbons become half-metallic when cross-ribbon electric fields are applied, our calculations with hybrid density functional demonstrate that finite graphene ribbons behave as half-semiconductors. The spin-dependent band gap can be changed in a wide range, making possible many applications in spintronics.
Rudberg
Elias
E
Department of Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden.
Sałek
Paweł
P
Luo
Yi
Y
D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D004553:Electric Conductivity; D004579:Electron Transport; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
D002244:Carbon