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    Half-metallic finite zigzag single-walled carbon nanotubes from first principles

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    Half-metallic finite ... (922.5Kb)
    Identificadores
    URI: http://hdl.handle.net/10902/1678
    DOI: 10.1103/PhysRevB.78.035432
    ISSN: 1098-0121
    ISSN: 1550-235X
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    Author
    Mañanes Pérez, ÁngelAutoridad Unican; Duque Calvo, Fernando M.Autoridad Unican; Ayuela, Andrés; López, María José; Alonso, Julio Alfonso
    Date
    2008-07-17
    Derechos
    © The American Physical Society
    Publicado en
    Physical Review. B, Condensed Matter and Materials Physics, vol 78, article number 035432, 2008
    Publisher
    American Physical Society
    Enlace a la publicación
    http://dx.doi.org/10.1103/PhysRevB.78.035432
    Abstract:
    Density-functional calculations predict half-metallicity in zigzag single-walled carbon nanotubes of finite length with the two ends saturated with hydrogen. We have analyzed the change of the β- and α-spin electronic gaps under the influence of an electric field applied along the nanotube axis. The half-metallic behavior, in which the electronic gap is zero for one spin flavor and nonzero for the other, is obtained for a critical electric field of 3.0/w V/Å, where w is the length of the nanotube. This critical field is the same as that predicted for graphene nanoribbons. By a detailed analysis of the spin structure of the ground state, we show the relevance of the edge states, electronic states spatially localized at the carbon atoms of the nanotube boundaries, on the on-set of half-metallicity, and on the magnetic properties of the finite semiconducting zigzag nanotubes.
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    UNIVERSIDAD DE CANTABRIA

    Repositorio realizado por la Biblioteca Universitaria utilizando DSpace software
    Contact Us | Send Feedback
    Metadatos sujetos a:licencia de Creative Commons Reconocimiento 3.0 España