Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies -or a hype for materials scientists?

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作者：Michael S. Deleuze (1) Matija Huzak (1) Balázs Hajgató (2)
关键词：Graphene nanoribbons ; Edge states ; Anti ; ferromagnetism ; Symmetry breakings ; Symmetry restoring ; Spin contamination ; Electron correlation
刊名：Journal of Molecular Modeling
出版年：2013
出版时间：July 2013
年：2013
卷：19
期：7
页码：2699-2714
全文大小：844KB
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作者单位：Michael S. Deleuze (1) Matija Huzak (1) Balázs Hajgató (2) 1. Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590, Diepenbeek, Belgium 2. General Chemistry Division, Member of the QCMM Research Group -alliance Ghent-Brussels, Free University of Brussels, Pleinlaan 2, B1050, Brussels, Belgium
ISSN：0948-5023

文摘

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.

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