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Charge and spin transport properties of Mo2X2 (X = Fe,Co,Ni) molecular contacts

AuthorsGarcía-Fuente, Amador; García-Suárez, Víctor M. ; Ferrer, Jaime ; Vega, A.
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review B 85(22): 224433 (2012)
AbstractWe present a first-principles study of the electronic and transport properties of linear clusters Mo 2X 2 (X=Fe,Co,Ni), formed by two X atoms separated by a nearly nonmagnetic Mo dimer, connected to gold electrodes. Density functional theory, as implemented in the siesta code with the generalized gradient approximation, is used to determine the spin-polarized electronic structure of the molecular contact for relaxed distances. We show that the Mo 2X 2 clusters anchored to the gold electrodes have two different magnetic states, corresponding to the spin isomers found in the freestanding environment, one of which has parallel magnetic coupling between the X atoms across the Mo dimer and another that has antiparallel coupling. The transmission coefficients, current-voltage characteristics, and conductivity are then computed with the smeagol code for the two magnetic states. We show that this system presents spin-filtering properties and magnetoresistance driven by the magnetic state of the molecular contact. © 2012 American Physical Society.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.85.224433
Identifiersdoi: 10.1103/PhysRevB.85.224433
issn: 1098-0121
e-issn: 1550-235X
Appears in Collections:(CINN) Artículos
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