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We present a first-principles study of the electronic and transport properties of linear clusters Mo2X2 (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 Mo2X2 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.

physical review b

Charge and spin transport properties of Mo<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi></mml:math>= Fe,Co,Ni) molecular contacts

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