Nearly perfect spin filter, spin valve and negative differential resistance effects in a Fe4-based single-molecule junction.

ABSTRACT: The spin-polarized transport in a single-molecule magnet Fe4 sandwiched between two gold electrodes is studied, using nonequilibrium Green's functions in combination with the density-functional theory. We predict that the device possesses spin filter effect (SFE), spin valve effect (SVE), and negative differential resistance (NDR) behavior. Moreover, we also find that the appropriate chemical ligand, coupling the single molecule to leads, is a key factor for manipulating spin-dependent transport. The device containing the methyl ligand behaves as a nearly perfect spin filter with efficiency approaching 100%, and the transport is dominated by transmission through the Fe4 metal center. However, in the case of phenyl ligand, the spin filter effect seems to be reduced, but the spin valve effec

SUBMITTER: Zu F 

PROVIDER: S-EPMC4007075 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature