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

AuthorsMañanes, Ángel; Duque, F.; Ayuela, Andrés ; López, María J. ; Alonso, J. A.
KeywordsAb initio calculations
Antiferromagnetic materials
Carbon nanotubes
Density functional theory
Elemental semiconductors
Energy gap
Ground states
Localised states
Magnetic semiconductors
Magnetic structure
Semiconductor nanotubes
Issue Date17-Jul-2008
PublisherAmerican Physical Society
CitationPhysical Review B 78, 035432 (2008)
AbstractDensity-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 α- and β-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.
Description10 pages, 15 figures.-- PACS nrs.: 73.22.-f, 75.75.+a, 72.80.Rj, 85.75.-d.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.78.035432
Appears in Collections:(CFM) Artículos
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