• 文献标题:   Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies aEuro broken vertical bar or a hype for materials scientists?
  • 文献类型:   Article
  • 作  者:   DELEUZE MS, HUZAK M, HAJGATO B
  • 作者关键词:   graphene nanoribbon, edge state, antiferromagnetism, symmetry breaking, symmetry restoring, spin contamination, electron correlation
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Hasselt Univ
  • 被引频次:   9
  • DOI:   10.1007/s00894-012-1517-x
  • 出版年:   2013

▎ 摘  要

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.