Spin polarization in a collinear antiferromagnetic molecular wire predicted by first-principles calculations.

A collinear antiferromagnetic molecular wire with zero total magnetic moments based on 1,3-diphenylpropynylidene radicals was sandwiched between two nonmagnetic Al leads. The transport characteristics with spin-polarization for this molecular junction were performed using an first-principles method based on density functional theory combined with non-equilibrium Green's functions. Reversible and high spin polarization was obtained in this collinear antiferromagnetic molecular wire, which was originated from that the bias voltage broke the symmetry of spin sublattices. Especially, the sign of spin polarization could be adjusted by changing the bias. Our calculations greatly contribute for developing novel antiferromagnetic spintronics devices with single molecular scale. [ABSTRACT FROM AUTHOR]