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First-principles investigation of spin polarized conductance in atomic carbon wire
We analyze spin-dependent energetics and conductance for one dimensional (1D)
atomic carbon wires consisting of terminal magnetic (Co) and interior
nonmagnetic (C) atoms sandwiched between gold electrodes, obtained employing
first-principles gradient corrected density functional theory and Landauer's
formalism for conductance. Wires containing an even number of interior carbon
atoms are found to be acetylenic with sigma-pi bonding patterns, while cumulene
structures are seen in wires containing odd number of interior carbon atoms, as
a result of strong pi-conjugation. Ground states of carbon wires containing up
to 13 C atoms are found to have anti-parallel spin configurations of the two
terminal Co atoms, while the 14 C wire has a parallel Co spin configuration in
the ground state. The stability of the anti-ferromagnetic state in the wires is
ascribed to a super-exchange effect. For the cumulenic wires this effect is
constant for all wire lengths. For the acetylenic wires, the super-exchange
effect diminishes as the wire length increases, going to zero for the atomic
wire containing 14 carbon atoms. Conductance calculations at the zero bias
limit show spin-valve behavior, with the parallel Co spin configuration state
giving higher conductance than the corresponding anti-parallel state, and a
non-monotonic variation of conductance with the length of the wires for both
spin configurations.Comment: revtex, 6 pages, 5 figure