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Title: Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists?
Authors: DELEUZE, Michael 
HUZAK, Matija 
HAJGATO, Balazs 
Issue Date: 2013
Publisher: SPRINGER
Source: JOURNAL OF MOLECULAR MODELING, 19 (7), p. 2699-2714
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.
Notes: [Deleuze, Michael S.; Huzak, Matija] Hasselt Univ, B-3590 Diepenbeek, Belgium. [Hajgato, Balazs] Univ Libre Brussels, Gen Chem Div, B-1050 Brussels, Belgium.
Keywords: Graphene nanoribbons; Edge states; Anti-ferromagnetism; Symmetry breakings; Symmetry restoring; Spin contamination; Electron correlation;Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications
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ISSN: 1610-2940
e-ISSN: 0948-5023
DOI: 10.1007/s00894-012-1517-x
ISI #: 000320954600003
Category: A1
Type: Journal Contribution
Validations: ecoom 2014
Appears in Collections:Research publications

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