title: Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists?
abstract: In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for electrons with one spin orientation and insulating nature for the electrons of opposite spin, which has been recently predicted from so-called first-principle calculations employing Density Functional Theory. It is mathematically demonstrated and computationally verified that, within the framework of non-relativistic and time-independent quantum mechanics, like the size-extensive spin-contamination to which it relates, half-metallicity is nothing else than a methodological artefact, due to a too approximate treatment of electron correlation in the electronic ground state.
authors: Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590, Diepenbeek, Belgium. michael.deleuze@uhasselt.be
authors: Michael S
authors: MS
authors: Deleuze
authors: Matija
authors: M
authors: Huzak
authors: Balázs
authors: B
authors: Hajgató
mesh_terms: D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D059346:Magnets / Q000737:chemistry; D036103:Nanotechnology; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D037742:Nanotubes, Carbon; D006108:Graphite